************************************************************************ *************** 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 08:26:29 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-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.000 ******************************************************************* *********** 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 0.02801329 Isotope 1 1 : 0.00000000 0.00000000 -0.97198671 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 -0.9719867132 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0280132868 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 : 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.274314 0.000000 1.000000 0.000000 IC 0.274314 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1842338.70 MHz ( 61.453804 cm-1) @ Nuclear repulsion energy : 17.000000000000 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 -0.49576084 -1.26009828 -4.20323542 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 0.26 seconds Total CPU time used in HERMIT: 0.30 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 -104.886218 -10.749217 -8.079595 -2.675813 -0.598615 -0.234329 -0.222224 -0.024543 -0.005593 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 08:26:29 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 -Implicit frozen core calculation -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 -457.621107431 3.17D+00 -4.58D+02 5 2 2 0 Virial theorem: -V/T = 1.994717 @ MULPOP H 0.45; Cl -0.45; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -458.058197052 7.21D-01 -4.37D-01 5 2 2 0 Virial theorem: -V/T = 1.983799 @ MULPOP H -0.06; Cl 0.06; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -458.082149358 1.55D-01 -2.40D-02 5 2 2 0 Virial theorem: -V/T = 1.986584 @ MULPOP H -0.07; Cl 0.07; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -458.084464448 3.48D-02 -2.32D-03 5 2 2 0 Virial theorem: -V/T = 1.986244 @ MULPOP H -0.05; Cl 0.05; ----------------------------------------------------------------------------- @ 5 -458.084624311 6.27D-03 -1.60D-04 5 2 2 0 Virial theorem: -V/T = 1.986247 @ MULPOP H -0.04; Cl 0.04; ----------------------------------------------------------------------------- @ 6 -458.084630632 1.36D-03 -6.32D-06 5 2 2 0 Virial theorem: -V/T = 1.986244 @ MULPOP H -0.04; Cl 0.04; ----------------------------------------------------------------------------- @ 7 -458.084630896 2.47D-04 -2.64D-07 5 2 2 0 Virial theorem: -V/T = 1.986246 @ MULPOP H -0.04; Cl 0.04; ----------------------------------------------------------------------------- @ 8 -458.084630903 4.70D-05 -6.72D-09 5 2 2 0 Virial theorem: -V/T = 1.986246 @ MULPOP H -0.04; Cl 0.04; ----------------------------------------------------------------------------- @ 9 -458.084630903 3.02D-06 -2.27D-10 5 2 2 0 Virial theorem: -V/T = 1.986246 @ MULPOP H -0.04; Cl 0.04; ----------------------------------------------------------------------------- @ 10 -458.084630903 3.78D-07 -8.53D-13 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -458.084630903094 3.78D-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 -104.83713496 -10.67244236 -8.18302903 -1.32693607 -0.70918669 0.14399084 0.32720941 0.46645579 0.64301242 0.69132295 1.13639647 1.49743215 1.58638451 1.97811972 2.19242898 2.35361123 2.91111267 3.60178799 3.86467442 4.38197410 4.38875966 4.47611948 6.30077263 8.82134799 12.97816750 2 B1 -8.09318680 -0.50492683 0.41578087 0.60716331 1.29401849 1.70940687 2.08057146 2.39060501 2.97598277 4.15909336 4.34310844 6.15696239 3 B2 -8.09318680 -0.50492683 0.41578087 0.60716331 1.29401849 1.70940687 2.08057146 2.39060501 2.97598277 4.15909336 4.34310844 6.15696239 4 A2 0.64301242 2.19242898 2.35361123 4.38875966 E(LUMO) : 0.14399084 au (symmetry 1) - E(HOMO) : -0.50492683 au (symmetry 2) ------------------------------------------ gap : 0.64891767 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.118 0.030 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -458.084630903094 @ Nuclear repulsion: 17.000000000000 @ Electronic energy: -475.084630903094 @ Final gradient norm: 0.000000377588 Date and time (Linux) : Thu Jan 16 08:26:29 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 0.0002 -0.1637 -0.2930 1.4226 1.0438 0.1780 0.5635 2 H :s -0.0008 0.0427 0.0913 -0.6552 -0.3333 -1.1304 1.9652 3 H :s 0.0000 0.0659 0.1206 -0.5783 -0.4895 -4.8400 1.5894 4 H :pz -0.0001 -0.0235 -0.0384 0.0912 0.0781 0.0748 0.0245 5 H :pz -0.0002 -0.0146 -0.0202 0.0109 0.0117 -0.3273 -0.1075 6 H :dxx 0.0000 0.0019 0.0034 -0.0183 -0.0206 -0.0379 -0.0445 7 H :dyy 0.0000 0.0019 0.0034 -0.0183 -0.0206 -0.0379 -0.0445 8 H :dzz -0.0000 -0.0052 -0.0072 0.0081 0.0060 -0.0228 -0.0636 9 Cl :s 1.0001 0.0030 0.0026 -0.0010 -0.0009 0.0061 -0.0197 10 Cl :s 0.0003 -0.9789 0.0640 -0.0220 -0.0140 0.0854 -0.1342 11 Cl :s -0.0003 0.0313 0.0220 0.9367 -0.3723 0.4947 -0.3556 12 Cl :s 0.0000 0.0430 0.0813 -0.1842 -0.1939 -0.6774 -0.0962 13 Cl :s -0.0002 -0.0210 -0.0403 -0.0617 0.0080 7.1905 -2.6949 14 Cl :pz -0.0003 0.0275 0.9747 0.1427 0.1625 0.0804 -0.1497 15 Cl :pz -0.0005 -0.0478 -0.0572 -0.1108 -0.5010 0.1967 -0.8674 16 Cl :pz 0.0003 -0.0028 -0.0160 -0.0303 -0.1001 -0.1376 0.3589 17 Cl :pz 0.0002 0.0179 0.0212 0.0030 -0.0271 -1.3423 2.4434 18 Cl :dxx 0.0002 -0.0006 0.0009 -0.0125 -0.0220 -0.0830 -0.0512 19 Cl :dyy 0.0002 -0.0006 0.0009 -0.0125 -0.0220 -0.0830 -0.0512 20 Cl :dzz 0.0001 0.0015 0.0051 0.0240 0.0303 -0.0830 0.0348 21 Cl :dxx 0.0001 0.0039 0.0100 -0.0247 -0.0525 -0.5766 -0.0478 22 Cl :dyy 0.0001 0.0039 0.0100 -0.0247 -0.0525 -0.5766 -0.0478 23 Cl :dzz 0.0001 0.0038 0.0094 0.0120 0.0030 -0.4358 -0.0925 24 Cl :fxxz -0.0000 0.0025 0.0030 -0.0129 -0.0178 -0.0534 0.0580 25 Cl :fyyz -0.0000 0.0025 0.0030 -0.0129 -0.0178 -0.0534 0.0580 26 Cl :fzzz 0.0000 0.0029 0.0034 -0.0211 -0.0283 -0.0563 0.0711 Orbital 8 9 10 11 12 13 14 1 H :s 0.2762 -0.0000 -0.3679 -1.4529 2.6570 -0.8075 -1.5703 2 H :s 2.6636 0.0000 -2.3956 6.7295 -1.9645 1.3251 2.3696 3 H :s 3.1618 0.0000 -5.7682 1.5398 -3.1234 -2.5196 -3.0899 4 H :pz 0.1369 0.0000 0.2209 -0.3493 -0.1078 -0.0022 0.4218 5 H :pz 0.4894 0.0000 -0.8000 -2.6993 -2.3542 1.2463 -0.4935 6 H :dxx -0.0570 0.0170 -0.1199 -0.0112 0.2112 -0.0778 -0.2717 7 H :dyy -0.0570 -0.0170 -0.1199 -0.0112 0.2112 -0.0778 -0.2717 8 H :dzz 0.0094 0.0000 -0.0472 -0.3108 0.1871 -0.0926 -0.1895 9 Cl :s -0.0231 -0.0000 0.0206 -0.0259 0.0949 0.0223 0.0493 10 Cl :s -0.2635 -0.0000 0.1892 -0.1680 0.8467 0.4638 0.4731 11 Cl :s -0.4053 -0.0000 0.0449 -0.4155 2.3432 1.9203 1.5229 12 Cl :s 0.8795 -0.0000 -1.9810 1.1663 -1.3252 -3.1860 -2.7649 13 Cl :s -9.7033 -0.0000 15.0853 -4.0544 7.1849 11.3288 11.0210 14 Cl :pz 1.2529 0.0000 0.5267 1.4739 2.1640 -2.3518 3.7539 15 Cl :pz 4.5952 0.0000 2.0452 5.5734 7.3043 -7.4637 12.2065 16 Cl :pz -1.5400 -0.0000 -0.8043 -1.9573 -3.0884 3.6282 -5.4953 17 Cl :pz -1.0056 -0.0000 -3.3374 -0.2003 -3.4527 2.1046 -6.1705 18 Cl :dxx 0.1689 -0.0940 -0.2385 0.0635 -0.3914 -0.4961 -0.0522 19 Cl :dyy 0.1689 0.0940 -0.2385 0.0635 -0.3914 -0.4961 -0.0522 20 Cl :dzz 0.2894 0.0000 -0.1672 -0.2120 0.0059 -0.5534 -0.7288 21 Cl :dxx 0.8587 -0.4467 -1.6714 0.3878 -1.0585 -2.4449 -2.1283 22 Cl :dyy 0.8587 0.4467 -1.6714 0.3878 -1.0585 -2.4449 -2.1283 23 Cl :dzz 1.1163 0.0000 -0.9618 -1.2951 -2.6031 -1.7631 -1.6196 24 Cl :fxxz -0.1548 0.0178 -0.1998 -0.0980 -0.1900 0.3842 -0.7646 25 Cl :fyyz -0.1548 -0.0178 -0.1998 -0.0980 -0.1900 0.3842 -0.7646 26 Cl :fzzz -0.1790 -0.0000 -0.2178 0.0538 -0.2270 0.4279 -0.7613 Orbital 15 6 H :dxx -0.0706 7 H :dyy 0.0706 18 Cl :dxx -0.5806 19 Cl :dyy 0.5806 21 Cl :dxx 0.4472 22 Cl :dyy -0.4472 24 Cl :fxxz -0.0243 25 Cl :fyyz 0.0243 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0066 -0.0338 -0.0777 -0.1005 0.3518 -0.0592 0.1350 2 H :px 0.0060 -0.0454 -0.3464 -0.3742 5.8970 0.7305 0.7495 3 H :dxz 0.0042 -0.0122 -0.0560 -0.1106 0.3813 -0.0652 0.3567 4 Cl :px 1.0044 0.0248 -1.0839 0.3518 -2.4723 -4.1515 -0.9653 5 Cl :px 0.0156 -0.9276 -4.3353 1.3075 -8.7045 -13.2189 -3.1667 6 Cl :px -0.0127 -0.0122 1.6339 -0.3205 2.1961 6.3414 1.0070 7 Cl :px -0.0085 -0.0120 3.1547 -0.6052 2.5850 5.6968 1.2260 8 Cl :dxz 0.0013 0.0082 -0.0236 0.0997 0.3781 -0.2119 1.3746 9 Cl :dxz 0.0032 0.0013 -0.0822 0.7105 2.9242 0.5355 -0.6059 10 Cl :fxxx -0.0017 0.0001 0.1839 -0.0363 0.0861 0.6905 0.1553 11 Cl :fxyy -0.0017 0.0001 0.1839 -0.0363 0.0861 0.6905 0.1553 12 Cl :fxzz -0.0025 -0.0004 0.2113 -0.0320 -0.1526 0.7549 0.0937 Orbital 8 9 10 11 12 1 H :px -0.0000 -0.5679 -0.1956 0.4734 4.1082 2 H :px 0.0000 -4.9710 -1.5908 -1.0842 3.5786 3 H :dxz 0.0000 -0.3585 -1.7579 -0.7696 2.1014 4 Cl :px -0.0000 2.8381 -0.6463 3.2451 -1.8240 5 Cl :px 0.0000 9.5501 -3.2014 12.9137 -6.9358 6 Cl :px 0.0000 -2.9194 2.3582 -3.6702 -1.3912 7 Cl :px -0.0000 -3.1622 1.5296 -5.0567 2.2969 8 Cl :dxz -0.0000 -0.3376 -0.4173 0.1843 2.9772 9 Cl :dxz 0.0000 -2.5114 -0.3088 -0.3285 1.2868 10 Cl :fxxx -0.2041 -0.3992 0.4749 -0.9608 0.3790 11 Cl :fxyy 0.6124 -0.3992 0.4749 -0.9608 0.3790 12 Cl :fxzz -0.0000 0.8866 0.1133 -1.2203 -0.6676 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0066 -0.0338 -0.0777 -0.1005 0.3518 -0.0592 0.1350 2 H :py 0.0060 -0.0454 -0.3464 -0.3742 5.8970 0.7305 0.7495 3 H :dyz 0.0042 -0.0122 -0.0560 -0.1106 0.3813 -0.0652 0.3567 4 Cl :py 1.0044 0.0248 -1.0839 0.3518 -2.4723 -4.1515 -0.9653 5 Cl :py 0.0156 -0.9276 -4.3353 1.3075 -8.7045 -13.2189 -3.1667 6 Cl :py -0.0127 -0.0122 1.6339 -0.3205 2.1961 6.3414 1.0070 7 Cl :py -0.0085 -0.0120 3.1547 -0.6052 2.5850 5.6968 1.2260 8 Cl :dyz 0.0013 0.0082 -0.0236 0.0997 0.3781 -0.2119 1.3746 9 Cl :dyz 0.0032 0.0013 -0.0822 0.7105 2.9242 0.5355 -0.6059 10 Cl :fxxy -0.0017 0.0001 0.1839 -0.0363 0.0861 0.6905 0.1553 11 Cl :fyyy -0.0017 0.0001 0.1839 -0.0363 0.0861 0.6905 0.1553 12 Cl :fyzz -0.0025 -0.0004 0.2113 -0.0320 -0.1526 0.7549 0.0937 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.5679 -0.1956 0.4734 4.1082 2 H :py 0.0000 -4.9710 -1.5908 -1.0842 3.5786 3 H :dyz 0.0000 -0.3585 -1.7579 -0.7696 2.1014 4 Cl :py 0.0000 2.8381 -0.6463 3.2451 -1.8240 5 Cl :py 0.0000 9.5501 -3.2014 12.9137 -6.9358 6 Cl :py -0.0000 -2.9194 2.3582 -3.6702 -1.3912 7 Cl :py -0.0000 -3.1622 1.5296 -5.0567 2.2969 8 Cl :dyz 0.0000 -0.3376 -0.4173 0.1843 2.9772 9 Cl :dyz 0.0000 -2.5114 -0.3088 -0.3285 1.2868 10 Cl :fxxy 0.6124 -0.3992 0.4749 -0.9608 0.3790 11 Cl :fyyy -0.2041 -0.3992 0.4749 -0.9608 0.3790 12 Cl :fyzz -0.0000 0.8866 0.1133 -1.2203 -0.6676 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy -0.0340 -0.1412 0.1537 1.9648 2 Cl :dxy 0.1880 -1.1612 -0.0331 -1.0615 3 Cl :dxy 0.8935 0.8943 -0.0391 -0.2369 4 Cl :fxyz -0.0355 -0.0486 1.0908 1.1324 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 08:26:29 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8371 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.6724 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.1830 Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0932 Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0932 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster MP2 energy : -458.2933376673917110 Iter. 1: Coupled cluster CC2 energy : -458.2933252640311252 Iter. 2: Coupled cluster CC2 energy : -458.2937433156687916 Iter. 3: Coupled cluster CC2 energy : -458.2937897958683493 Iter. 4: Coupled cluster CC2 energy : -458.2937854322211138 Iter. 5: Coupled cluster CC2 energy : -458.2937854528591970 Iter. 6: Coupled cluster CC2 energy : -458.2937855553105351 Iter. 7: Coupled cluster CC2 energy : -458.2937855458354193 CC2 energy converged to within 0.10D-07 is -458.293785545835 Final 2-norm of the CC vector function: 9.90749219D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.0846309031 Total MP2 energy: -458.2933376674 Total CC2 energy: -458.2937855458 +--------------------------------------------+ ! 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: 4491 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 43 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5764047458 15.6847709997 2 0.6222367139 16.9319222903 3 0.6645350805 18.0829193958 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.717380799988632 @@ 1 2 -457.671548831978271 @@ 1 3 -457.629250465361508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0619 % Double Excitation Contribution : 3.9381 % ||T1||/||T2|| : 4.9389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.966448 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.061364 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.061941 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.048611 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.061941 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.048611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.196022 Printed all double excitations greater than 0.039689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0133 % Double Excitation Contribution : 1.9867 % ||T1||/||T2|| : 7.0238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.694147 | | 3 3 | 1 1 | 53 | | -0.694147 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.042286 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.042286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198003 Printed all double excitations greater than 0.028190 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2738 % Double Excitation Contribution : 2.7262 % ||T1||/||T2|| : 5.9734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | -0.638960 | | 2 2 | 1 1 | 43 | | 0.499858 | | 3 3 | 1 1 | 53 | | 0.499858 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | 0.047902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.197255 Printed all double excitations greater than 0.033022 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 43 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5554397298 15.1142838943 2 0.5757661268 15.6673932925 3 0.6023837853 16.3916966240 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.738345815989646 @@ 1 2 -457.718019418997415 @@ 1 3 -457.691401760521558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1325 % Double Excitation Contribution (+/-): 0.2294 % / 0.6381 % ||T1||/||T2|| : 10.6898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.838402 | | 1 1 | 3 2 | 24 | | 0.214255 | | 2 2 | 1 1 | 43 | | -0.339743 | | 3 3 | 1 1 | 53 | | -0.339743 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.023534 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | 0.019577 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.025020 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.020779 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | 0.019577 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.025020 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.020779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3501 % Double Excitation Contribution (+/-): 0.2021 % / 0.4478 % ||T1||/||T2|| : 12.3638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.389678 | | 1 1 | 2 2 | 23 | | 0.284684 | | 2 2 | 1 1 | 43 | | 0.542558 | | 2 2 | 2 1 | 44 | | 0.253789 | | 3 3 | 1 1 | 53 | | 0.542558 | | 3 3 | 2 1 | 54 | | 0.253789 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.019238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.016124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3870 % Double Excitation Contribution (+/-): 0.1503 % / 0.4627 % ||T1||/||T2|| : 12.7333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | -0.687340 | | 3 3 | 1 1 | 53 | | 0.687340 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | -0.030669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015659 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3972906887 10.8108295741 2 0.5228247490 14.2267851193 3 0.6351012443 17.2819839717 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -457.896494857102937 @@ 2 2 -457.770960796842417 @@ 2 3 -457.658684301505843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3186 % Double Excitation Contribution : 2.6814 % ||T1||/||T2|| : 6.0244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.973253 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.077440 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.057733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197300 Printed all double excitations greater than 0.032750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6864 % Double Excitation Contribution : 2.3136 % ||T1||/||T2|| : 6.4979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.933509 | | 1 2 | 3 1 | 23 | | 0.227488 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.049972 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.037956 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.047629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197673 Printed all double excitations greater than 0.030421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4643 % Double Excitation Contribution : 2.5357 % ||T1||/||T2|| : 6.1998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.270092 | | 1 2 | 3 1 | 23 | | 0.918254 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.050327 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.033436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.197448 Printed all double excitations greater than 0.031848 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3845144684 10.4631709326 2 0.4840388947 13.1713683362 3 0.6123213321 16.6621110279 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -457.909271077485300 @@ 2 2 -457.809746651137402 @@ 2 3 -457.681464213730862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2218 % Double Excitation Contribution (+/-): 0.2119 % / 0.5663 % ||T1||/||T2|| : 11.2917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.967606 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.029465 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.021074 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.028053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.199220 Printed all double excitations greater than 0.017643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4342 % Double Excitation Contribution (+/-): 0.1352 % / 0.4307 % ||T1||/||T2|| : 13.2563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.875084 | | 1 2 | 3 1 | 23 | | 0.358749 | | 1 2 | 5 1 | 25 | | 0.213583 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.016113 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.021356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199433 Printed all double excitations greater than 0.015044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2842 % Double Excitation Contribution (+/-): 0.1808 % / 0.5350 % ||T1||/||T2|| : 11.7770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.424591 | | 1 2 | 3 1 | 23 | | 0.858920 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.017745 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.018264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.016921 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3972906887 10.8108295741 2 0.5228247490 14.2267851193 3 0.6351012443 17.2819839717 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -457.896494857102880 @@ 3 2 -457.770960796842360 @@ 3 3 -457.658684301505787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3186 % Double Excitation Contribution : 2.6814 % ||T1||/||T2|| : 6.0244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.973253 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.057733 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.077440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197300 Printed all double excitations greater than 0.032750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6864 % Double Excitation Contribution : 2.3136 % ||T1||/||T2|| : 6.4979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.933509 | | 1 3 | 3 1 | 27 | | 0.227488 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.037956 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.049972 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.047629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197673 Printed all double excitations greater than 0.030421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4643 % Double Excitation Contribution : 2.5357 % ||T1||/||T2|| : 6.1998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.270092 | | 1 3 | 3 1 | 27 | | 0.918254 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.033436 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.050327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.197448 Printed all double excitations greater than 0.031848 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3845144684 10.4631709326 2 0.4840388947 13.1713683362 3 0.6123213321 16.6621110279 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -457.909271077485300 @@ 3 2 -457.809746651137402 @@ 3 3 -457.681464213730862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2218 % Double Excitation Contribution (+/-): 0.2119 % / 0.5663 % ||T1||/||T2|| : 11.2917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.967606 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.028053 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.029465 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.021074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.199220 Printed all double excitations greater than 0.017643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4342 % Double Excitation Contribution (+/-): 0.1352 % / 0.4307 % ||T1||/||T2|| : 13.2563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.875084 | | 1 3 | 3 1 | 27 | | 0.358749 | | 1 3 | 5 1 | 29 | | 0.213583 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.016113 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.021356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199433 Printed all double excitations greater than 0.015044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2842 % Double Excitation Contribution (+/-): 0.1808 % / 0.5350 % ||T1||/||T2|| : 11.7770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.424591 | | 1 3 | 3 1 | 27 | | 0.858920 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.018264 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.017745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.016921 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6222364761 16.9319158193 2 0.6246993484 16.9989339853 3 0.6976165793 18.9831127715 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.671549069782600 @@ 4 2 -457.669086197424804 @@ 4 3 -457.596168966500159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5941 % Double Excitation Contribution : 2.4059 % ||T1||/||T2|| : 6.3690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.692665 | | 3 2 | 1 1 | 9 | | 0.692658 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.044909 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.039484 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.039484 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.044909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197579 Printed all double excitations greater than 0.031022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7233 % Double Excitation Contribution : 2.2767 % ||T1||/||T2|| : 6.5516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.688834 | | 3 2 | 1 1 | 9 | | 0.688835 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.036652 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.036652 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.036652 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.036652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197710 Printed all double excitations greater than 0.030177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9454 % Double Excitation Contribution : 2.0546 % ||T1||/||T2|| : 6.9045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | -0.690485 | | 3 2 | 2 1 | 10 | | 0.690484 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009196 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009196 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.010222 | | 3 2 1 1 | 5 2 2 1 | 15 2 | 60 | 0.005739 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.010223 | | 3 2 1 1 | 2 5 1 2 | 2 15 | 632 | -0.005739 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.008195 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.009208 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.025535 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | 0.008886 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.014079 | | 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.021123 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.010323 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.007045 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.025535 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.007045 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | 0.015383 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.021124 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.015384 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.025535 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.021120 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.007045 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.015384 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.008195 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | -0.008886 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.009208 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.014079 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.025535 | | 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.021121 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.010324 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.007045 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | 0.015384 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.008759 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.009528 | | 4 1 2 2 | 4 3 1 1 | 24 23 | 1014 | -0.005744 | | 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | 0.008759 | | 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | 0.009527 | | 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | 0.008759 | | 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | 0.009527 | | 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | 0.011785 | | 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | -0.006282 | | 4 1 2 2 | 4 15 1 1 | 24 35 | 1554 | -0.007487 | | 4 1 2 2 | 4 16 1 1 | 24 36 | 1599 | 0.006099 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | 0.011785 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | -0.006281 | | 1 1 3 2 | 7 1 1 1 | 31 21 | 931 | 0.005744 | | 1 1 3 2 | 8 1 1 1 | 32 21 | 932 | 0.006099 | | 1 1 3 2 | 20 1 1 1 | 44 21 | 944 | -0.007487 | | 1 1 3 2 | 18 3 1 1 | 42 23 | 1032 | 0.007486 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.008759 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.009526 | | 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | 0.011785 | | 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | -0.006281 | | 1 1 3 2 | 7 8 1 1 | 31 28 | 1246 | 0.007486 | | 1 1 3 2 | 8 8 1 1 | 32 28 | 1247 | 0.006099 | | 1 1 3 2 | 20 8 1 1 | 44 28 | 1259 | -0.005744 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | -0.011784 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | 0.006282 | | 1 1 3 2 | 18 15 1 1 | 42 35 | 1572 | 0.005744 | | 1 1 3 2 | 18 16 1 1 | 42 36 | 1617 | -0.006099 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.008826 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.009838 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.010578 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.014109 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.008285 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | 0.008826 | | 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | 0.008686 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.017604 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008978 | | 4 1 1 1 | 2 8 2 2 | 6 29 | 2815 | 0.006853 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.014110 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.013056 | | 3 1 2 1 | 7 19 1 1 | 15 19 | 2544 | -0.006047 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.009839 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.014569 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.011212 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.012759 | | 3 1 2 1 | 3 7 1 2 | 11 28 | 2792 | -0.007002 | | 3 1 2 1 | 4 7 1 2 | 12 28 | 2793 | 0.006345 | | 3 1 2 1 | 9 7 1 2 | 17 28 | 2798 | 0.006802 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.009977 | | 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | 0.007495 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.012760 | | 3 1 2 1 | 8 12 1 2 | 16 33 | 2937 | 0.006193 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.009841 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.014109 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.013059 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.008827 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.008734 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.013057 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | -0.006865 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.006322 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.006125 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.012759 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.006986 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.008783 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.011296 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.012760 | | 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.007864 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.009762 | | 2 1 3 1 | 1 20 1 2 | 19 41 | 3164 | 0.006046 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.009841 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.010578 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.014109 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.008285 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | 0.006865 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | 0.008827 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.011212 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.012760 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.006322 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.006986 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.008783 | | 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | -0.008686 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.011296 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.009977 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.006126 | | 3 2 2 2 | 7 8 1 1 | 15 50 | 3412 | 0.007002 | | 3 2 2 2 | 8 8 1 1 | 16 50 | 3413 | -0.006345 | | 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | -0.007495 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008979 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.008735 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.013058 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.012760 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.014571 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.017603 | | 2 2 3 2 | 3 8 1 1 | 21 50 | 3418 | -0.006802 | | 2 2 3 2 | 2 9 1 1 | 20 51 | 3445 | -0.006853 | | 4 3 1 3 | 2 4 1 1 | 2 56 | 3567 | -0.006194 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.012760 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.012760 | | 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.007865 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.009762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197935 Printed all double excitations greater than 0.005733 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6023839728 16.3917017250 2 0.6265260625 17.0486414050 3 0.6629862474 18.0407735034 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.691401573063217 @@ 4 2 -457.667259483305827 @@ 4 3 -457.630799298454122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3870 % Double Excitation Contribution (+/-): 0.1503 % / 0.4627 % ||T1||/||T2|| : 12.7334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.687341 | | 3 2 | 1 1 | 9 | | 0.687337 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.016676 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.016676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2824 % Double Excitation Contribution (+/-): 0.1567 % / 0.5608 % ||T1||/||T2|| : 11.7625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.695629 | | 3 2 | 1 1 | 9 | | 0.695631 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021316 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.016942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5462 % Double Excitation Contribution (+/-): 0.1000 % / 0.3539 % ||T1||/||T2|| : 14.8101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.684656 | | 3 2 | 2 1 | 10 | | 0.684655 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004643 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.004643 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005122 | | 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | -0.002810 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005122 | | 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | 0.002810 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.004554 | | 4 2 2 1 | 3 2 1 1 | 23 2 | (-) 68 | 0.003710 | | 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | 0.006299 | | 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | 0.002774 | | 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.002973 | | 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | -0.004320 | | 1 2 3 1 | 3 2 1 1 | 27 2 | (-) 72 | 0.003139 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.004236 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.011590 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.003314 | | 1 2 3 1 | 3 2 1 2 | 27 12 | (-) 522 | 0.003359 | | 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | 0.003711 | | 1 2 3 1 | 8 2 1 2 | 32 12 | (-) 527 | 0.002717 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.003680 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.008509 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.006708 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.004236 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.011590 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.003680 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.008509 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.003314 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.006708 | | 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | -0.002774 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.004554 | | 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.002973 | | 3 1 1 2 | 2 7 1 1 | 2 27 | (-) 1172 | -0.003710 | | 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | 0.006299 | | 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | -0.004319 | | 3 1 1 2 | 2 11 1 1 | 2 31 | (-) 1352 | -0.003139 | | 3 1 1 2 | 2 11 2 1 | 12 31 | (-) 1362 | -0.003359 | | 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | 0.003711 | | 3 1 1 2 | 2 16 2 1 | 12 36 | (-) 1587 | -0.002717 | | 4 1 2 2 | 1 1 1 1 | 21 21 | (-) 921 | 0.002982 | | 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | 0.002703 | | 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004595 | | 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | 0.004682 | | 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | 0.004946 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | 0.005944 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | 0.004681 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | 0.006060 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | 0.004946 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (+) 1374 | -0.005088 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | 0.005675 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | 0.003296 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.002971 | | 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.003227 | | 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | 0.004249 | | 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | -0.003669 | | 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | 0.003031 | | 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.004703 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003561 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003560 | | 1 1 3 2 | 18 5 1 1 | 42 25 | (-) 1122 | -0.002983 | | 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | -0.002703 | | 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | 0.005675 | | 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.002971 | | 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | 0.003668 | | 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | 0.003031 | | 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004596 | | 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003444 | | 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.004703 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.005005 | | 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.003299 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | 0.005341 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.006892 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.004048 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (+) 2615 | -0.003024 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.004328 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | -0.004105 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.006784 | | 4 1 1 1 | 3 8 1 2 | 3 29 | (-) 2812 | 0.003665 | | 3 1 2 1 | 7 19 1 1 | 15 19 | (+) 2544 | -0.003312 | | 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | 0.003654 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.004930 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.004680 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.004479 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.008186 | | 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.003857 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.004212 | | 3 1 2 1 | 3 7 1 2 | 11 28 | (-) 2792 | 0.003301 | | 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | -0.003200 | | 3 1 2 1 | 9 7 1 2 | 17 28 | (-) 2798 | -0.003299 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.004882 | | 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.003676 | | 3 1 2 1 | 8 12 1 2 | 16 33 | (-) 2937 | -0.002803 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.004931 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.004479 | | 2 1 3 1 | 3 20 1 1 | 21 20 | (+) 2578 | 0.003175 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.004209 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.004330 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | -0.003554 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.006348 | | 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | 0.003430 | | 2 1 3 1 | 8 21 1 1 | 26 21 | (+) 2611 | -0.002711 | | 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | -0.002942 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.004779 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.006261 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.003016 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.003264 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003432 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.004091 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.005201 | | 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | -0.003797 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.003765 | | 2 1 3 1 | 1 20 1 2 | 19 41 | (+) 3164 | -0.003313 | | 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | 0.003655 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.005007 | | 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.003299 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | -0.005341 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | -0.006892 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.004048 | | 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | 0.003430 | | 4 2 1 2 | 2 2 1 1 | 2 44 | (+) 3231 | -0.002711 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (+) 3235 | 0.003024 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.004328 | | 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.003857 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.004212 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.003016 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.003264 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003432 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.004091 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | -0.004105 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.005201 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (+) 3432 | -0.003175 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.004882 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.004680 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | -0.002942 | | 3 2 2 2 | 7 8 1 1 | 15 50 | (-) 3412 | 0.003301 | | 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | -0.003200 | | 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.003676 | | 3 2 2 2 | 9 9 1 1 | 17 51 | (-) 3442 | 0.003665 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.004209 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.004330 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.003554 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | 0.006347 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.006261 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.008186 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.004778 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.006784 | | 2 2 3 2 | 3 8 1 1 | 21 50 | (-) 3418 | -0.003299 | | 4 3 1 3 | 2 4 1 1 | 2 56 | (-) 3567 | -0.002803 | | 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | -0.003797 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.003765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199546 Printed all double excitations greater than 0.002695 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -458.2937855458354193 Iter. 1: Coupled cluster CCSD energy : -458.3095959385602782 Iter. 2: Coupled cluster CCSD energy : -458.3135319484070465 Iter. 3: Coupled cluster CCSD energy : -458.3135035277488214 Iter. 4: Coupled cluster CCSD energy : -458.3134927823392673 Iter. 5: Coupled cluster CCSD energy : -458.3134916148279103 Iter. 6: Coupled cluster CCSD energy : -458.3134920929568921 Iter. 7: Coupled cluster CCSD energy : -458.3134923264272516 Iter. 8: Coupled cluster CCSD energy : -458.3134922886940785 Iter. 9: Coupled cluster CCSD energy : -458.3134922909461579 CCSD energy converged to within 0.10D-07 is -458.313492290946 Final 2-norm of the CC vector function: 1.84891325D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.0846309031 Total RSTAR energy: -458.2937855458 Total CCSD energy: -458.3134922909 +--------------------------------------------+ ! 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: 4491 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 0.5687742894 15.4771357176 2 0.6174295828 16.8011136000 3 0.6573629381 17.8877554740 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.744718001547312 @@ 1 2 -457.696062708153988 @@ 1 3 -457.656129352847756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1573 % Double Excitation Contribution : 5.8427 % ||T1||/||T2|| : 4.0144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.955626 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.074060 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.062250 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.062578 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.062250 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.062578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.194069 Printed all double excitations greater than 0.048343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9355 % Double Excitation Contribution : 3.0645 % ||T1||/||T2|| : 5.6242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.690409 | | 3 3 | 1 1 | 53 | | -0.690409 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.052488 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.052488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.196912 Printed all double excitations greater than 0.035012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5114 % Double Excitation Contribution : 4.4886 % ||T1||/||T2|| : 4.6129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | -0.653693 | | 2 2 | 1 1 | 43 | | 0.479140 | | 3 3 | 1 1 | 53 | | 0.479140 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | 0.042598 | | 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | 0.050179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.195460 Printed all double excitations greater than 0.042372 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 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 0.5503487045 14.9757500480 2 0.5726295339 15.5820422569 3 0.5993804615 16.3099720256 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.763143586430203 @@ 1 2 -457.740862757045818 @@ 1 3 -457.714111829455305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6936 % Double Excitation Contribution (+/-): 0.2430 % / 1.0634 % ||T1||/||T2|| : 8.6917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.878621 | | 1 1 | 3 2 | 24 | | 0.227664 | | 2 2 | 1 1 | 43 | | -0.273576 | | 3 3 | 1 1 | 53 | | -0.273576 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.029452 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.027852 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.028753 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.027852 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.028753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198689 Printed all double excitations greater than 0.022860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1864 % Double Excitation Contribution (+/-): 0.2242 % / 0.5893 % ||T1||/||T2|| : 11.0416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.284875 | | 1 1 | 2 2 | 23 | | 0.285192 | | 2 2 | 1 1 | 43 | | 0.577728 | | 2 2 | 2 1 | 44 | | 0.251048 | | 3 3 | 1 1 | 53 | | 0.577728 | | 3 3 | 2 1 | 54 | | 0.251048 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.024328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199185 Printed all double excitations greater than 0.018039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1504 % Double Excitation Contribution (+/-): 0.1454 % / 0.7042 % ||T1||/||T2|| : 10.8029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | -0.685849 | | 3 3 | 1 1 | 53 | | 0.685849 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | -0.037008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.018435 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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 0.3954142741 10.7597697358 2 0.5186342394 14.1127555528 3 0.6294612841 17.1285128480 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -457.918078016805225 @@ 2 2 -457.794858051543031 @@ 2 3 -457.684031006805412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4651 % Double Excitation Contribution : 3.5349 % ||T1||/||T2|| : 5.2239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.967921 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.087182 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.060103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196433 Printed all double excitations greater than 0.037603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5321 % Double Excitation Contribution : 3.4679 % ||T1||/||T2|| : 5.2760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.926443 | | 1 2 | 3 1 | 23 | | 0.226536 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.059389 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.040847 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.058130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.196501 Printed all double excitations greater than 0.037245 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0691 % Double Excitation Contribution : 3.9309 % ||T1||/||T2|| : 4.9436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.269431 | | 1 2 | 3 1 | 23 | | 0.909289 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.062900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.196030 Printed all double excitations greater than 0.039653 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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 0.3828893622 10.4189495448 2 0.4813612729 13.0985065420 3 0.6080694033 16.5464101604 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -457.930602928742928 @@ 2 2 -457.832131017997483 @@ 2 3 -457.705422887612542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0354 % Double Excitation Contribution (+/-): 0.2035 % / 0.7611 % ||T1||/||T2|| : 10.1326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.965522 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.033204 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.020561 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.030399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2154 % Double Excitation Contribution (+/-): 0.1352 % / 0.6494 % ||T1||/||T2|| : 11.2452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.873654 | | 1 2 | 3 1 | 23 | | 0.357485 | | 1 2 | 5 1 | 25 | | 0.216105 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.018025 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.025837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199214 Printed all double excitations greater than 0.017715 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9897 % Double Excitation Contribution (+/-): 0.1825 % / 0.8278 % ||T1||/||T2|| : 9.8985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.422544 | | 1 2 | 3 1 | 23 | | 0.857950 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.021847 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.021166 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.021880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.198987 Printed all double excitations greater than 0.020103 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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 0.3954142741 10.7597697358 2 0.5186342394 14.1127555528 3 0.6294612841 17.1285128480 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -457.918078016805225 @@ 3 2 -457.794858051543031 @@ 3 3 -457.684031006805412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4651 % Double Excitation Contribution : 3.5349 % ||T1||/||T2|| : 5.2239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.967921 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.060103 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.087182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196433 Printed all double excitations greater than 0.037603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5321 % Double Excitation Contribution : 3.4679 % ||T1||/||T2|| : 5.2760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.926443 | | 1 3 | 3 1 | 27 | | 0.226536 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.040847 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.059389 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.058130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.196501 Printed all double excitations greater than 0.037245 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0691 % Double Excitation Contribution : 3.9309 % ||T1||/||T2|| : 4.9436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.269431 | | 1 3 | 3 1 | 27 | | 0.909289 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.062900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.196030 Printed all double excitations greater than 0.039653 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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 0.3828893622 10.4189495448 2 0.4813612729 13.0985065420 3 0.6080694033 16.5464101604 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -457.930602928742928 @@ 3 2 -457.832131017997483 @@ 3 3 -457.705422887612542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0354 % Double Excitation Contribution (+/-): 0.2035 % / 0.7611 % ||T1||/||T2|| : 10.1326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.965522 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.030399 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.033204 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.020561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2154 % Double Excitation Contribution (+/-): 0.1352 % / 0.6494 % ||T1||/||T2|| : 11.2452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.873654 | | 1 3 | 3 1 | 27 | | 0.357485 | | 1 3 | 5 1 | 29 | | 0.216105 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.018025 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.025837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199214 Printed all double excitations greater than 0.017715 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9897 % Double Excitation Contribution (+/-): 0.1825 % / 0.8278 % ||T1||/||T2|| : 9.8985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.422544 | | 1 3 | 3 1 | 27 | | 0.857950 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.021880 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.021166 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.021847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.198987 Printed all double excitations greater than 0.020103 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 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 0.6174295415 16.8011124763 2 0.6196834766 16.8624451693 3 0.6899577451 18.7747052914 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.696062749448572 @@ 4 2 -457.693808814383885 @@ 4 3 -457.623534545816142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2876 % Double Excitation Contribution : 3.7124 % ||T1||/||T2|| : 5.0928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.688097 | | 3 2 | 1 1 | 9 | | 0.688097 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.057255 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.047370 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.047370 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.057255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196252 Printed all double excitations greater than 0.038535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4885 % Double Excitation Contribution : 3.5115 % ||T1||/||T2|| : 5.2419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.683811 | | 3 2 | 1 1 | 9 | | 0.683811 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.044220 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.044220 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.044220 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196457 Printed all double excitations greater than 0.037478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4490 % Double Excitation Contribution : 3.5510 % ||T1||/||T2|| : 5.2116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | -0.684771 | | 3 2 | 2 1 | 10 | | 0.684770 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009916 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009916 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.009398 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.009398 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.010127 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.011881 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.032042 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | 0.013453 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.019212 | | 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.029722 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.013770 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.009743 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.032042 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009743 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.009543 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | 0.018790 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.029722 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.018790 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.032042 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.029722 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009743 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.018790 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.010127 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | -0.013453 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.011881 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.019212 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.032042 | | 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.029722 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.013770 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | -0.009543 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.009743 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | 0.018790 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.013576 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.014644 | | 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | 0.013576 | | 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | 0.014644 | | 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | 0.013576 | | 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | 0.014644 | | 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | 0.015057 | | 4 1 2 2 | 4 15 1 1 | 24 35 | 1554 | -0.007543 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | 0.015057 | | 1 1 3 2 | 20 1 1 1 | 44 21 | 944 | -0.007543 | | 1 1 3 2 | 18 3 1 1 | 42 23 | 1032 | 0.007543 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.013576 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.014644 | | 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | 0.015057 | | 1 1 3 2 | 7 8 1 1 | 31 28 | 1246 | 0.007543 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | -0.015057 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 2141 | -0.007693 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011591 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.011257 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.016983 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.021406 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.011713 | | 4 1 1 1 | 4 21 2 1 | 8 21 | 2593 | -0.007693 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | 0.011591 | | 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | 0.009840 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.020654 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008527 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.021406 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.023094 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.011257 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.022624 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.016816 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.018399 | | 3 1 2 1 | 4 7 1 2 | 12 28 | 2793 | 0.007704 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.010748 | | 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | 0.007946 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.018399 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.011257 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.021406 | | 2 1 3 1 | 4 4 1 1 | 22 4 | 2131 | 0.007693 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.023094 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011591 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.013843 | | 2 1 3 1 | 4 21 1 1 | 22 21 | 2607 | 0.011881 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.023094 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | 0.009227 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | -0.009540 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.009385 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.018399 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.007787 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.009257 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.011138 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.018399 | | 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.008534 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.010946 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.011257 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.016983 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.021406 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.011713 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | 0.009540 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | 0.011591 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.016816 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.018399 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.009385 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.007787 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.009257 | | 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | -0.009840 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.011138 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.010748 | | 3 2 2 2 | 4 1 1 1 | 12 43 | 3213 | -0.007693 | | 3 2 2 2 | 8 8 1 1 | 16 50 | 3413 | -0.007704 | | 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | -0.007946 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008527 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.013843 | | 2 2 3 2 | 8 1 1 1 | 26 43 | 3227 | -0.011881 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.023094 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | -0.009227 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.018399 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.022624 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.020654 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.018399 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.018399 | | 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.008534 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.010946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196417 Printed all double excitations greater than 0.007538 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 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 0.5993802247 16.3099655812 2 0.6209587401 16.8971468564 3 0.6589604290 17.9312254132 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.714112066279881 @@ 4 2 -457.692533550810595 @@ 4 3 -457.654531861926557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1504 % Double Excitation Contribution (+/-): 0.1454 % / 0.7042 % ||T1||/||T2|| : 10.8030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.685847 | | 3 2 | 1 1 | 9 | | 0.685847 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.020373 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.020373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.018434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9301 % Double Excitation Contribution (+/-): 0.1592 % / 0.9108 % ||T1||/||T2|| : 9.6159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.694742 | | 3 2 | 1 1 | 9 | | 0.694742 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.027038 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.027038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2859 % Double Excitation Contribution (+/-): 0.1052 % / 0.6089 % ||T1||/||T2|| : 11.7915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.683896 | | 3 2 | 2 1 | 10 | | 0.683896 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005081 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.005081 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005441 | | 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | -0.003516 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005441 | | 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | 0.003516 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.006071 | | 4 2 2 1 | 3 2 1 1 | 23 2 | (-) 68 | 0.004098 | | 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | 0.006880 | | 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | 0.003877 | | 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.004385 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.003717 | | 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | -0.004399 | | 1 2 3 1 | 3 2 1 1 | 27 2 | (-) 72 | 0.004072 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.004115 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.015763 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.004787 | | 1 2 3 1 | 3 2 1 2 | 27 12 | (-) 522 | 0.004161 | | 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | 0.003680 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.004309 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.013434 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.008619 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.004115 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.015763 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.004309 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.013434 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.004787 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.008619 | | 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | -0.003877 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.006071 | | 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.004385 | | 3 1 1 2 | 2 7 1 1 | 2 27 | (-) 1172 | -0.004098 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.003717 | | 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | 0.006880 | | 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | -0.004399 | | 3 1 1 2 | 2 11 1 1 | 2 31 | (-) 1352 | -0.004072 | | 3 1 1 2 | 2 11 2 1 | 12 31 | (-) 1362 | -0.004161 | | 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | 0.003680 | | 4 1 2 2 | 1 1 1 1 | 21 21 | (-) 921 | 0.003465 | | 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004656 | | 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | 0.007565 | | 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | 0.007607 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | 0.006116 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | 0.007565 | | 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | 0.003616 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | 0.006725 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | 0.007607 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (+) 1374 | -0.004871 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | 0.007539 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.003389 | | 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.003442 | | 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | 0.004412 | | 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | -0.004021 | | 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | 0.003739 | | 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.005112 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003565 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003565 | | 1 1 3 2 | 18 5 1 1 | 42 25 | (-) 1122 | -0.003465 | | 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | 0.007539 | | 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.003389 | | 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | 0.004021 | | 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | 0.003739 | | 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004656 | | 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003564 | | 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.005112 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.005843 | | 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.004558 | | 4 1 1 1 | 1 21 1 1 | 1 21 | (-) 2586 | 0.003614 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | 0.005732 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.011042 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.005866 | | 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | 0.003887 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.005979 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | -0.004895 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.007665 | | 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | 0.004059 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.005842 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.003630 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.006907 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.012466 | | 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.005409 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005784 | | 3 1 2 1 | 3 7 1 2 | 11 28 | (-) 2792 | 0.003508 | | 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | -0.004084 | | 3 1 2 1 | 9 7 1 2 | 17 28 | (-) 2798 | -0.003696 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.005413 | | 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.004037 | | 3 1 2 1 | 2 10 1 2 | 10 31 | (-) 2875 | -0.003498 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.005842 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.006907 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.006509 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.004564 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | -0.006201 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | -0.004470 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.011857 | | 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | -0.004687 | | 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | 0.004830 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.005162 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | -0.003559 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.009247 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.003819 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003496 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.004667 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.005502 | | 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | -0.004459 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.003957 | | 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | 0.004059 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.005843 | | 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.004558 | | 4 2 1 2 | 1 1 2 1 | 5 43 | (-) 3206 | 0.003614 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | -0.005732 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | -0.011042 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.005866 | | 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | 0.004830 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.005979 | | 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.005409 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005784 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.003819 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003496 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.004667 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | -0.004895 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.005502 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.005413 | | 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | -0.003887 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.003630 | | 3 2 2 2 | 7 8 1 1 | 15 50 | (-) 3412 | 0.003508 | | 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | -0.004084 | | 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.004037 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.006509 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.004564 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | -0.006201 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.004470 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | 0.011857 | | 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | -0.004687 | | 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | -0.003559 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.009247 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.012466 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.005162 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.007665 | | 2 2 3 2 | 3 8 1 1 | 21 50 | (-) 3418 | -0.003696 | | 2 3 3 3 | 6 1 1 1 | 24 53 | (-) 3505 | -0.003498 | | 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | -0.004459 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.003957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.003380 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -458.3134922909461579 Iter. 1: Coupled cluster CC3 energy : -458.3203573505500117 Iter. 2: Coupled cluster CC3 energy : -458.3207607525633875 Iter. 3: Coupled cluster CC3 energy : -458.3208311104950212 Iter. 4: Coupled cluster CC3 energy : -458.3208328029335235 Iter. 5: Coupled cluster CC3 energy : -458.3208322080643029 Iter. 6: Coupled cluster CC3 energy : -458.3208323735153726 Iter. 7: Coupled cluster CC3 energy : -458.3208323927319157 Iter. 8: Coupled cluster CC3 energy : -458.3208323908164630 CC3 energy converged to within 0.10D-07 is -458.320832390816 Final 2-norm of the CC vector function: 2.59536907D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.0846309031 Total RSTAR energy: -458.3134922909 Total CC3 energy: -458.3208323908 +--------------------------------------------+ ! 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: 4491 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= 0.657363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5658871811 15.3985735048 2 0.6155553091 16.7501120188 3 0.6551075813 17.8263840935 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.754945209703124 @@ 1 2 -457.705277081700103 @@ 1 3 -457.665724809521635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8213 % Double Excitation Contribution : 7.1787 % ||T1||/||T2|| : 3.5958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.948995 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.083103 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.072829 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.070278 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.072829 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.070278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.192688 Printed all double excitations greater than 0.053586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4824 % Double Excitation Contribution : 3.5176 % ||T1||/||T2|| : 5.2372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.689110 | | 3 3 | 1 1 | 53 | | -0.689110 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.056659 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.056659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196451 Printed all double excitations greater than 0.037511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7488 % Double Excitation Contribution : 5.2512 % ||T1||/||T2|| : 4.2477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | -0.642741 | | 2 2 | 1 1 | 43 | | 0.484969 | | 3 3 | 1 1 | 53 | | 0.484969 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | 0.046134 | | 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | 0.058004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.194678 Printed all double excitations greater than 0.045831 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= 0.655108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.565888 15.398593 2 0.615557 16.750150 3 0.655109 17.826417 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -457.665723616341381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8213 % Double Excitation Contribution : 7.1787 % ||T1||/||T2|| : 3.5958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.948995 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.083103 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.072829 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.070278 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.072829 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.070278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.192688 Printed all double excitations greater than 0.053586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4824 % Double Excitation Contribution : 3.5176 % ||T1||/||T2|| : 5.2372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.689110 | | 3 3 | 1 1 | 53 | | -0.689110 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.056659 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.056659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196451 Printed all double excitations greater than 0.037511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7488 % Double Excitation Contribution : 5.2512 % ||T1||/||T2|| : 4.2477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | -0.642741 | | 2 2 | 1 1 | 43 | | 0.484969 | | 3 3 | 1 1 | 53 | | 0.484969 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | 0.046134 | | 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | 0.058004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.194678 Printed all double excitations greater than 0.045831 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= 0.615557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.565933 15.399816 2 0.615603 16.751402 Converged root to diff. -0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -457.705229663110117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8436 % Double Excitation Contribution : 7.1564 % ||T1||/||T2|| : 3.6019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.949113 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.082961 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.072618 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.070158 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.072618 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.070158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.192711 Printed all double excitations greater than 0.053503 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4888 % Double Excitation Contribution : 3.5112 % ||T1||/||T2|| : 5.2421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.689134 | | 3 3 | 1 1 | 53 | | -0.689134 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.056590 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.056590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.196457 Printed all double excitations greater than 0.037477 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.565933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.565988 15.401311 Converged root to diff. -0.000055 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -457.754844612348847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8697 % Double Excitation Contribution : 7.1303 % ||T1||/||T2|| : 3.6090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.949249 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.082797 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.072382 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.070019 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.072382 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.070019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.192738 Printed all double excitations greater than 0.053405 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 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= 0.599380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5486353264 14.9291266566 2 0.5717554448 15.5582570816 3 0.5980689577 16.2742841934 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.772197064459817 @@ 1 2 -457.749076946053094 @@ 1 3 -457.722763433067655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3659 % Double Excitation Contribution (+/-): 0.3060 % / 1.3282 % ||T1||/||T2|| : 7.7585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.887370 | | 1 1 | 3 2 | 24 | | 0.226781 | | 2 2 | 1 1 | 43 | | -0.255953 | | 3 3 | 1 1 | 53 | | -0.255953 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.033520 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.033036 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.032614 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.033036 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.032614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198359 Printed all double excitations greater than 0.025567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0747 % Double Excitation Contribution (+/-): 0.2632 % / 0.6621 % ||T1||/||T2|| : 10.3474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.264849 | | 1 1 | 2 2 | 23 | | 0.279062 | | 2 2 | 1 1 | 43 | | 0.587088 | | 2 2 | 2 1 | 44 | | 0.245018 | | 3 3 | 1 1 | 53 | | 0.587088 | | 3 3 | 2 1 | 54 | | 0.245018 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.027914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.019239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0222 % Double Excitation Contribution (+/-): 0.1673 % / 0.8105 % ||T1||/||T2|| : 10.0633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | -0.686410 | | 3 3 | 1 1 | 53 | | 0.686410 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | -0.041430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019777 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= 0.598069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548634 14.929088 2 0.571755 15.558255 3 0.598069 16.274287 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 -457.722763347876594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3658 % Double Excitation Contribution (+/-): 0.3060 % / 1.3282 % ||T1||/||T2|| : 7.7585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.887377 | | 1 1 | 3 2 | 24 | | 0.226784 | | 2 2 | 1 1 | 43 | | -0.255938 | | 3 3 | 1 1 | 53 | | -0.255938 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.033520 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.033037 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.032615 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.033037 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.032615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198359 Printed all double excitations greater than 0.025567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0747 % Double Excitation Contribution (+/-): 0.2632 % / 0.6621 % ||T1||/||T2|| : 10.3475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.264825 | | 1 1 | 2 2 | 23 | | 0.279061 | | 2 2 | 1 1 | 43 | | 0.587095 | | 2 2 | 2 1 | 44 | | 0.245017 | | 3 3 | 1 1 | 53 | | 0.587095 | | 3 3 | 2 1 | 54 | | 0.245017 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.027914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.019239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0222 % Double Excitation Contribution (+/-): 0.1673 % / 0.8105 % ||T1||/||T2|| : 10.0633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | -0.686410 | | 3 3 | 1 1 | 53 | | 0.686410 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | -0.041430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019777 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= 0.571755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548654 14.929635 2 0.571759 15.558367 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -457.749072910536768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3690 % Double Excitation Contribution (+/-): 0.3053 % / 1.3257 % ||T1||/||T2|| : 7.7661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.887351 | | 1 1 | 3 2 | 24 | | 0.226738 | | 2 2 | 1 1 | 43 | | -0.256046 | | 3 3 | 1 1 | 53 | | -0.256046 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.033484 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.032979 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.032583 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.032979 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.032583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198362 Printed all double excitations greater than 0.025542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0749 % Double Excitation Contribution (+/-): 0.2632 % / 0.6619 % ||T1||/||T2|| : 10.3486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.264982 | | 1 1 | 2 2 | 23 | | 0.279064 | | 2 2 | 1 1 | 43 | | 0.587057 | | 2 2 | 2 1 | 44 | | 0.245018 | | 3 3 | 1 1 | 53 | | 0.587057 | | 3 3 | 2 1 | 54 | | 0.245018 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.027916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.019237 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.548654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548673 14.930153 Converged root to diff. -0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -457.772159339297502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3719 % Double Excitation Contribution (+/-): 0.3046 % / 1.3235 % ||T1||/||T2|| : 7.7731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.887380 | | 1 1 | 3 2 | 24 | | 0.226736 | | 2 2 | 1 1 | 43 | | -0.256025 | | 3 3 | 1 1 | 53 | | -0.256025 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.033451 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.032927 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.032553 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.032927 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.032553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198365 Printed all double excitations greater than 0.025520 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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= 0.629461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3933066342 10.7024179346 2 0.5169737099 14.0675702469 3 0.6277239264 17.0812369377 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -457.927525756649800 @@ 2 2 -457.803858680904739 @@ 2 3 -457.693108464465354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8393 % Double Excitation Contribution : 4.1607 % ||T1||/||T2|| : 4.7994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.964896 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.097008 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.069781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.195795 Printed all double excitations greater than 0.040796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0890 % Double Excitation Contribution : 3.9110 % ||T1||/||T2|| : 4.9567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.925698 | | 1 2 | 3 1 | 23 | | 0.223185 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.065934 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.046657 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.063306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.196050 Printed all double excitations greater than 0.039553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5019 % Double Excitation Contribution : 4.4981 % ||T1||/||T2|| : 4.6078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.264030 | | 1 2 | 3 1 | 23 | | 0.907747 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.068418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.195450 Printed all double excitations greater than 0.042418 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= 0.627724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393307 10.702437 2 0.516975 14.067606 3 0.627725 17.081265 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -457.693107431700469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8393 % Double Excitation Contribution : 4.1607 % ||T1||/||T2|| : 4.7994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.964896 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.097008 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.069781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.195795 Printed all double excitations greater than 0.040796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0890 % Double Excitation Contribution : 3.9110 % ||T1||/||T2|| : 4.9567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.925699 | | 1 2 | 3 1 | 23 | | 0.223184 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.065934 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.046657 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.063306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.196050 Printed all double excitations greater than 0.039553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5019 % Double Excitation Contribution : 4.4981 % ||T1||/||T2|| : 4.6078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.264027 | | 1 2 | 3 1 | 23 | | 0.907748 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.068418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.195450 Printed all double excitations greater than 0.042418 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= 0.516975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393406 10.705135 2 0.517087 14.070644 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= 0.517087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393406 10.705134 2 0.517087 14.070642 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -457.803745813219450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8681 % Double Excitation Contribution : 4.1319 % ||T1||/||T2|| : 4.8169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.965051 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.096511 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.069292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.195825 Printed all double excitations greater than 0.040654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1062 % Double Excitation Contribution : 3.8938 % ||T1||/||T2|| : 4.9681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.925811 | | 1 2 | 3 1 | 23 | | 0.223150 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.065665 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.046405 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.063090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.196068 Printed all double excitations greater than 0.039466 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393514 10.708050 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393514 10.708048 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -457.927318841015676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8967 % Double Excitation Contribution : 4.1033 % ||T1||/||T2|| : 4.8343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.965202 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.096023 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.068806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195854 Printed all double excitations greater than 0.040513 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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= 0.608069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3812784639 10.3751147726 2 0.4804960799 13.0749634414 3 0.6067612572 16.5108136939 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -457.939553926901453 @@ 2 2 -457.840336310922339 @@ 2 3 -457.714071133597088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8559 % Double Excitation Contribution (+/-): 0.2493 % / 0.8948 % ||T1||/||T2|| : 9.2952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.965134 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.037072 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.024344 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.035183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1124 % Double Excitation Contribution (+/-): 0.1557 % / 0.7318 % ||T1||/||T2|| : 10.5673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.875670 | | 1 2 | 3 1 | 23 | | 0.354481 | | 1 2 | 5 1 | 25 | | 0.214407 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.020441 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.028443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8195 % Double Excitation Contribution (+/-): 0.2198 % / 0.9607 % ||T1||/||T2|| : 9.1495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.418769 | | 1 2 | 3 1 | 23 | | 0.859042 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.023724 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.023542 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.024263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021730 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= 0.606761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381278 10.375097 2 0.480496 13.074968 3 0.606761 16.510803 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -457.714071518293110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8559 % Double Excitation Contribution (+/-): 0.2493 % / 0.8948 % ||T1||/||T2|| : 9.2952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.965134 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.037072 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.024344 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.035183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1124 % Double Excitation Contribution (+/-): 0.1557 % / 0.7318 % ||T1||/||T2|| : 10.5673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.875671 | | 1 2 | 3 1 | 23 | | 0.354480 | | 1 2 | 5 1 | 25 | | 0.214407 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.020441 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.028444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8195 % Double Excitation Contribution (+/-): 0.2198 % / 0.9607 % ||T1||/||T2|| : 9.1495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.418765 | | 1 2 | 3 1 | 23 | | 0.859043 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.023724 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.023542 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.024263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021730 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= 0.480496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381373 10.377694 2 0.480597 13.077718 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= 0.480597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381373 10.377695 2 0.480597 13.077717 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -457.840235109780167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8650 % Double Excitation Contribution (+/-): 0.2470 % / 0.8880 % ||T1||/||T2|| : 9.3331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.965195 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.036850 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.024120 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.034911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1166 % Double Excitation Contribution (+/-): 0.1548 % / 0.7286 % ||T1||/||T2|| : 10.5926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.875730 | | 1 2 | 3 1 | 23 | | 0.354455 | | 1 2 | 5 1 | 25 | | 0.214364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.020345 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.028337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018798 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.381373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381447 10.379690 Converged root to diff. -0.000073 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -457.939385786777166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8712 % Double Excitation Contribution (+/-): 0.2453 % / 0.8835 % ||T1||/||T2|| : 9.3589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.965240 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.036709 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.023983 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.034746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021249 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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= 0.629461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3933066342 10.7024179346 2 0.5169737099 14.0675702469 3 0.6277239264 17.0812369377 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -457.927525756649800 @@ 3 2 -457.803858680904739 @@ 3 3 -457.693108464465354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8393 % Double Excitation Contribution : 4.1607 % ||T1||/||T2|| : 4.7994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.964896 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.069781 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.097008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.195795 Printed all double excitations greater than 0.040796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0890 % Double Excitation Contribution : 3.9110 % ||T1||/||T2|| : 4.9567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.925698 | | 1 3 | 3 1 | 27 | | 0.223185 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.046657 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.065934 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.063306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.196050 Printed all double excitations greater than 0.039553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5019 % Double Excitation Contribution : 4.4981 % ||T1||/||T2|| : 4.6078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.264030 | | 1 3 | 3 1 | 27 | | 0.907747 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.068418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.195450 Printed all double excitations greater than 0.042418 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= 0.627724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393307 10.702437 2 0.516975 14.067606 3 0.627725 17.081265 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -457.693107431700469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8393 % Double Excitation Contribution : 4.1607 % ||T1||/||T2|| : 4.7994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.964896 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.069781 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.097008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.195795 Printed all double excitations greater than 0.040796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0890 % Double Excitation Contribution : 3.9110 % ||T1||/||T2|| : 4.9567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.925699 | | 1 3 | 3 1 | 27 | | 0.223184 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.046657 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.065934 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.063306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.196050 Printed all double excitations greater than 0.039553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5019 % Double Excitation Contribution : 4.4981 % ||T1||/||T2|| : 4.6078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.264027 | | 1 3 | 3 1 | 27 | | 0.907748 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.068418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.195450 Printed all double excitations greater than 0.042418 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= 0.516975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393406 10.705135 2 0.517087 14.070644 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= 0.517087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393406 10.705134 2 0.517087 14.070642 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -457.803745813219450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8681 % Double Excitation Contribution : 4.1319 % ||T1||/||T2|| : 4.8169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.965051 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.069292 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.096511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.195825 Printed all double excitations greater than 0.040654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1062 % Double Excitation Contribution : 3.8938 % ||T1||/||T2|| : 4.9681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.925811 | | 1 3 | 3 1 | 27 | | 0.223150 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.046405 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.065665 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.063090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.196068 Printed all double excitations greater than 0.039466 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393514 10.708050 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393514 10.708048 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -457.927318841015676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8967 % Double Excitation Contribution : 4.1033 % ||T1||/||T2|| : 4.8343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.965202 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.068806 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.096023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195854 Printed all double excitations greater than 0.040513 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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= 0.608069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3812784639 10.3751147726 2 0.4804960799 13.0749634414 3 0.6067612572 16.5108136939 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -457.939553926901453 @@ 3 2 -457.840336310922339 @@ 3 3 -457.714071133597088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8559 % Double Excitation Contribution (+/-): 0.2493 % / 0.8948 % ||T1||/||T2|| : 9.2952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.965134 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.035183 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.037072 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.024344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1124 % Double Excitation Contribution (+/-): 0.1557 % / 0.7318 % ||T1||/||T2|| : 10.5673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.875670 | | 1 3 | 3 1 | 27 | | 0.354481 | | 1 3 | 5 1 | 29 | | 0.214407 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.020441 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.028443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8195 % Double Excitation Contribution (+/-): 0.2198 % / 0.9607 % ||T1||/||T2|| : 9.1495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.418769 | | 1 3 | 3 1 | 27 | | 0.859042 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.024263 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.023542 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.023724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021730 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= 0.606761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381278 10.375097 2 0.480496 13.074968 3 0.606761 16.510803 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -457.714071518293110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8559 % Double Excitation Contribution (+/-): 0.2493 % / 0.8948 % ||T1||/||T2|| : 9.2952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.965134 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.035183 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.037072 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.024344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1124 % Double Excitation Contribution (+/-): 0.1557 % / 0.7318 % ||T1||/||T2|| : 10.5673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.875671 | | 1 3 | 3 1 | 27 | | 0.354480 | | 1 3 | 5 1 | 29 | | 0.214407 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.020441 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.028444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8195 % Double Excitation Contribution (+/-): 0.2198 % / 0.9607 % ||T1||/||T2|| : 9.1495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.418765 | | 1 3 | 3 1 | 27 | | 0.859043 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.024263 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.023542 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.023724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021730 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= 0.480496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381373 10.377694 2 0.480597 13.077718 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= 0.480597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381373 10.377695 2 0.480597 13.077717 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -457.840235109780167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8650 % Double Excitation Contribution (+/-): 0.2470 % / 0.8880 % ||T1||/||T2|| : 9.3331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.965195 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.034911 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.036850 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.024120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1166 % Double Excitation Contribution (+/-): 0.1548 % / 0.7286 % ||T1||/||T2|| : 10.5926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.875730 | | 1 3 | 3 1 | 27 | | 0.354455 | | 1 3 | 5 1 | 29 | | 0.214364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.020345 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.028337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018798 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.381373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381447 10.379690 Converged root to diff. -0.000073 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -457.939385786777166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8712 % Double Excitation Contribution (+/-): 0.2453 % / 0.8835 % ||T1||/||T2|| : 9.3589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.965240 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.034746 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.036709 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.023983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021249 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 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= 0.689958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6155194252 16.7491355690 2 0.6179362263 16.8149000698 3 0.6892335606 18.7549992285 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.705312965573853 @@ 4 2 -457.702896164562958 @@ 4 3 -457.631598830194264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7105 % Double Excitation Contribution : 4.2895 % ||T1||/||T2|| : 4.7237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.686349 | | 3 2 | 1 1 | 9 | | 0.686349 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060682 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052292 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052292 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195664 Printed all double excitations greater than 0.041422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9588 % Double Excitation Contribution : 4.0412 % ||T1||/||T2|| : 4.8729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.682448 | | 3 2 | 1 1 | 9 | | 0.682448 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049269 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049269 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049269 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195917 Printed all double excitations greater than 0.040205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1242 % Double Excitation Contribution : 3.8758 % ||T1||/||T2|| : 4.9801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | -0.684104 | | 3 2 | 2 1 | 10 | | 0.684104 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.010064 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.010064 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.009670 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.009670 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.010761 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.012487 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.033480 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | 0.014667 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.020774 | | 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.031480 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.014326 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.009899 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.033480 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009899 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.009992 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | 0.019086 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.031480 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019086 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.033480 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.031480 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009899 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019086 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.010761 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | -0.014667 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.012487 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.020774 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.033480 | | 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.031480 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.014326 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | -0.009992 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.009899 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | 0.019086 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.015195 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.015707 | | 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | 0.015195 | | 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | 0.015707 | | 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | 0.015195 | | 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | 0.015707 | | 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | 0.015636 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | 0.015636 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.015195 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.015707 | | 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | 0.015636 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | -0.015636 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011741 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.012426 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.017635 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.022421 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.012274 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | 0.011741 | | 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | 0.010328 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.021695 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008669 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.022421 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.024567 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.012426 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.024059 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.017464 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.018500 | | 3 1 2 1 | 4 7 1 2 | 12 28 | 2793 | 0.007905 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.011046 | | 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | 0.008117 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.018500 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.012426 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.022421 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.024567 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011741 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.015171 | | 2 1 3 1 | 4 21 1 1 | 22 21 | 2607 | 0.012611 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.024567 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | 0.009681 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | -0.009990 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.009496 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.018500 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.008280 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.009759 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.011689 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.018500 | | 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.008668 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.011217 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.012426 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.017635 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.022421 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.012274 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | 0.009990 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | 0.011741 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.017464 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.018500 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.009496 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.008280 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.009759 | | 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | -0.010328 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.011689 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.011046 | | 3 2 2 2 | 8 8 1 1 | 16 50 | 3413 | -0.007905 | | 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | -0.008117 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008669 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.015171 | | 2 2 3 2 | 8 1 1 1 | 26 43 | 3227 | -0.012611 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.024567 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | -0.009681 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.018500 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.024059 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.021695 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.018500 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.018500 | | 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.008668 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.011217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196086 Printed all double excitations greater than 0.007875 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= 0.689234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615520 16.749152 2 0.617937 16.814913 3 0.689234 18.755014 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 -457.631598275887370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7105 % Double Excitation Contribution : 4.2895 % ||T1||/||T2|| : 4.7237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.686349 | | 3 2 | 1 1 | 9 | | 0.686349 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060682 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052292 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052292 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195664 Printed all double excitations greater than 0.041422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9588 % Double Excitation Contribution : 4.0412 % ||T1||/||T2|| : 4.8729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.682448 | | 3 2 | 1 1 | 9 | | 0.682448 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049269 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049269 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049269 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195917 Printed all double excitations greater than 0.040205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1242 % Double Excitation Contribution : 3.8758 % ||T1||/||T2|| : 4.9801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | -0.684104 | | 3 2 | 2 1 | 10 | | 0.684104 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.010064 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.010064 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.009670 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.009670 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.010761 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.012487 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.033480 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | 0.014667 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.020774 | | 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.031480 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.014326 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.009899 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.033480 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009899 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.009992 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | 0.019086 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.031480 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019086 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.033480 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.031480 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009899 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019086 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.010761 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | -0.014667 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.012487 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.020774 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.033480 | | 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.031480 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.014326 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | -0.009992 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.009899 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | 0.019086 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.015195 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.015707 | | 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | 0.015195 | | 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | 0.015707 | | 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | 0.015195 | | 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | 0.015707 | | 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | 0.015636 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | 0.015636 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.015195 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.015707 | | 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | 0.015636 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | -0.015636 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011741 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.012426 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.017635 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.022421 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.012274 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | 0.011741 | | 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | 0.010328 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.021695 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008669 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.022421 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.024567 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.012426 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.024059 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.017464 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.018500 | | 3 1 2 1 | 4 7 1 2 | 12 28 | 2793 | 0.007905 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.011046 | | 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | 0.008117 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.018500 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.012426 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.022421 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.024567 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011741 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.015171 | | 2 1 3 1 | 4 21 1 1 | 22 21 | 2607 | 0.012611 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.024567 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | 0.009681 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | -0.009990 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.009496 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.018500 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.008280 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.009759 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.011689 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.018500 | | 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.008668 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.011217 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.012426 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.017635 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.022421 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.012274 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | 0.009990 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | 0.011741 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.017464 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.018500 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.009496 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.008280 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.009759 | | 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | -0.010328 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.011689 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.011046 | | 3 2 2 2 | 8 8 1 1 | 16 50 | 3413 | -0.007905 | | 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | -0.008117 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008669 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.015171 | | 2 2 3 2 | 8 1 1 1 | 26 43 | 3227 | -0.012611 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.024567 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | -0.009681 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.018500 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.024059 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.021695 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.018500 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.018500 | | 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.008668 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.011217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196086 Printed all double excitations greater than 0.007875 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= 0.617937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615598 16.751283 2 0.618001 16.816657 Converged root to diff. -0.000064 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -457.702831604071548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7269 % Double Excitation Contribution : 4.2731 % ||T1||/||T2|| : 4.7331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.686410 | | 3 2 | 1 1 | 9 | | 0.686410 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060569 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052148 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052148 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195680 Printed all double excitations greater than 0.041343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9721 % Double Excitation Contribution : 4.0279 % ||T1||/||T2|| : 4.8813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.682499 | | 3 2 | 1 1 | 9 | | 0.682499 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049138 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049138 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049138 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.195931 Printed all double excitations greater than 0.040139 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.615598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615600 16.751336 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 -457.705232117901232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7269 % Double Excitation Contribution : 4.2731 % ||T1||/||T2|| : 4.7331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.686410 | | 3 2 | 1 1 | 9 | | 0.686410 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060569 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052148 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052148 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195680 Printed all double excitations greater than 0.041343 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 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= 0.658960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5980188318 16.2729201969 2 0.6194398487 16.8558157169 3 0.6587544886 17.9256214897 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.722813559014867 @@ 4 2 -457.701392542154849 @@ 4 3 -457.662077902202157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0195 % Double Excitation Contribution (+/-): 0.1677 % / 0.8128 % ||T1||/||T2|| : 10.0492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.686399 | | 3 2 | 1 1 | 9 | | 0.686399 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022875 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.019804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7425 % Double Excitation Contribution (+/-): 0.1894 % / 1.0681 % ||T1||/||T2|| : 8.8613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.694465 | | 3 2 | 1 1 | 9 | | 0.694465 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028924 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2149 % Double Excitation Contribution (+/-): 0.1169 % / 0.6681 % ||T1||/||T2|| : 11.2419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.684841 | | 3 2 | 2 1 | 10 | | 0.684841 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005194 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.005194 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005580 | | 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | -0.003548 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005580 | | 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | 0.003548 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.006325 | | 4 2 2 1 | 3 2 1 1 | 23 2 | (-) 68 | 0.004392 | | 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | 0.007209 | | 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | 0.004297 | | 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.004723 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.004144 | | 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | -0.004740 | | 1 2 3 1 | 3 2 1 1 | 27 2 | (-) 72 | 0.004185 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.004255 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.016498 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.004878 | | 1 2 3 1 | 3 2 1 2 | 27 12 | (-) 522 | 0.004359 | | 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | 0.003803 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.004526 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.014257 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.008762 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.004255 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.016498 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.004526 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.014257 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.004878 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.008762 | | 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | -0.004297 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.006325 | | 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.004723 | | 3 1 1 2 | 2 7 1 1 | 2 27 | (-) 1172 | -0.004392 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.004144 | | 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | 0.007209 | | 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | -0.004740 | | 3 1 1 2 | 2 11 1 1 | 2 31 | (-) 1352 | -0.004185 | | 3 1 1 2 | 2 11 2 1 | 12 31 | (-) 1362 | -0.004359 | | 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | 0.003803 | | 4 1 2 2 | 1 1 1 1 | 21 21 | (-) 921 | 0.003692 | | 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004771 | | 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | 0.008596 | | 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | 0.008228 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | 0.006880 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | 0.008596 | | 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | 0.004153 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | 0.007449 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | 0.008228 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (+) 1374 | -0.005180 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | 0.007887 | | 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | 0.004579 | | 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | -0.004084 | | 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | 0.003796 | | 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.005202 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003653 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003653 | | 1 1 3 2 | 18 5 1 1 | 42 25 | (-) 1122 | -0.003692 | | 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | 0.007887 | | 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | 0.004084 | | 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | 0.003796 | | 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004771 | | 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003674 | | 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.005202 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.006419 | | 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.004508 | | 4 1 1 1 | 1 21 1 1 | 1 21 | (-) 2586 | 0.003802 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | 0.006008 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.011633 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.006147 | | 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | 0.003988 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.006073 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | -0.005148 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.008086 | | 3 1 2 1 | 7 19 1 1 | 15 19 | (+) 2544 | -0.003636 | | 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | 0.004526 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.006455 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.004106 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.007656 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.013420 | | 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.005684 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005844 | | 3 1 2 1 | 3 7 1 2 | 11 28 | (-) 2792 | 0.003578 | | 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | -0.004176 | | 3 1 2 1 | 9 7 1 2 | 17 28 | (-) 2798 | -0.003759 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.005566 | | 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.004120 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.006455 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.007656 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.007116 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.004988 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | -0.006571 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | -0.004804 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.012656 | | 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | -0.004932 | | 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | 0.005039 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.005460 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | -0.003678 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.009316 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.004072 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003693 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.004916 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.005743 | | 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | -0.004526 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004072 | | 2 1 3 1 | 1 20 1 2 | 19 41 | (+) 3164 | -0.003636 | | 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | 0.004526 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.006419 | | 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.004508 | | 4 2 1 2 | 1 1 2 1 | 5 43 | (-) 3206 | 0.003802 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | -0.006008 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | -0.011633 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.006147 | | 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | 0.005039 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.006073 | | 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.005684 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005844 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.004072 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003693 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.004916 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | -0.005148 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.005743 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.005566 | | 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | -0.003988 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.004106 | | 3 2 2 2 | 7 8 1 1 | 15 50 | (-) 3412 | 0.003578 | | 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | -0.004176 | | 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.004120 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.007116 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.004988 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | -0.006571 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.004804 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | 0.012656 | | 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | -0.004932 | | 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | -0.003678 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.009316 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.013420 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.005460 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.008086 | | 2 2 3 2 | 3 8 1 1 | 21 50 | (-) 3418 | -0.003759 | | 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | -0.004526 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.199213 Printed all double excitations greater than 0.003544 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= 0.658754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598019 16.272920 2 0.619440 16.855816 3 0.658755 17.925623 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -457.662077839282688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0195 % Double Excitation Contribution (+/-): 0.1677 % / 0.8128 % ||T1||/||T2|| : 10.0492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.686399 | | 3 2 | 1 1 | 9 | | 0.686399 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022875 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.019804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7425 % Double Excitation Contribution (+/-): 0.1894 % / 1.0681 % ||T1||/||T2|| : 8.8613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.694465 | | 3 2 | 1 1 | 9 | | 0.694465 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028924 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2149 % Double Excitation Contribution (+/-): 0.1169 % / 0.6681 % ||T1||/||T2|| : 11.2419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.684841 | | 3 2 | 2 1 | 10 | | 0.684841 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005194 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.005194 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005580 | | 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | -0.003548 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005580 | | 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | 0.003548 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.006325 | | 4 2 2 1 | 3 2 1 1 | 23 2 | (-) 68 | 0.004392 | | 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | 0.007209 | | 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | 0.004297 | | 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.004723 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.004144 | | 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | -0.004740 | | 1 2 3 1 | 3 2 1 1 | 27 2 | (-) 72 | 0.004185 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.004255 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.016498 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.004878 | | 1 2 3 1 | 3 2 1 2 | 27 12 | (-) 522 | 0.004359 | | 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | 0.003803 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.004526 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.014257 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.008762 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.004255 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.016498 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.004526 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.014257 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.004878 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.008762 | | 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | -0.004297 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.006325 | | 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.004723 | | 3 1 1 2 | 2 7 1 1 | 2 27 | (-) 1172 | -0.004392 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.004144 | | 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | 0.007209 | | 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | -0.004740 | | 3 1 1 2 | 2 11 1 1 | 2 31 | (-) 1352 | -0.004185 | | 3 1 1 2 | 2 11 2 1 | 12 31 | (-) 1362 | -0.004359 | | 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | 0.003803 | | 4 1 2 2 | 1 1 1 1 | 21 21 | (-) 921 | 0.003692 | | 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004771 | | 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | 0.008596 | | 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | 0.008228 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | 0.006880 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | 0.008596 | | 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | 0.004153 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | 0.007449 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | 0.008228 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (+) 1374 | -0.005180 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | 0.007887 | | 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | 0.004579 | | 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | -0.004084 | | 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | 0.003796 | | 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.005202 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003653 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003653 | | 1 1 3 2 | 18 5 1 1 | 42 25 | (-) 1122 | -0.003692 | | 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | 0.007887 | | 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | 0.004084 | | 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | 0.003796 | | 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004771 | | 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003674 | | 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.005202 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.006419 | | 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.004508 | | 4 1 1 1 | 1 21 1 1 | 1 21 | (-) 2586 | 0.003802 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | 0.006008 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.011633 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.006147 | | 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | 0.003988 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.006073 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | -0.005148 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.008086 | | 3 1 2 1 | 7 19 1 1 | 15 19 | (+) 2544 | -0.003636 | | 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | 0.004526 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.006455 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.004106 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.007656 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.013420 | | 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.005684 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005844 | | 3 1 2 1 | 3 7 1 2 | 11 28 | (-) 2792 | 0.003578 | | 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | -0.004176 | | 3 1 2 1 | 9 7 1 2 | 17 28 | (-) 2798 | -0.003759 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.005566 | | 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.004120 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.006455 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.007656 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.007116 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.004988 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | -0.006571 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | -0.004804 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.012656 | | 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | -0.004932 | | 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | 0.005039 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.005460 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | -0.003678 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.009316 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.004072 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003693 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.004916 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.005743 | | 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | -0.004526 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004072 | | 2 1 3 1 | 1 20 1 2 | 19 41 | (+) 3164 | -0.003636 | | 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | 0.004526 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.006419 | | 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.004508 | | 4 2 1 2 | 1 1 2 1 | 5 43 | (-) 3206 | 0.003802 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | -0.006008 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | -0.011633 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.006147 | | 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | 0.005039 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.006073 | | 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.005684 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005844 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.004072 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003693 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.004916 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | -0.005148 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.005743 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.005566 | | 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | -0.003988 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.004106 | | 3 2 2 2 | 7 8 1 1 | 15 50 | (-) 3412 | 0.003578 | | 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | -0.004176 | | 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.004120 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.007116 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.004988 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | -0.006571 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.004804 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | 0.012656 | | 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | -0.004932 | | 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | -0.003678 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.009316 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.013420 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.005460 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.008086 | | 2 2 3 2 | 3 8 1 1 | 21 50 | (-) 3418 | -0.003759 | | 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | -0.004526 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.199213 Printed all double excitations greater than 0.003544 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= 0.619440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598052 16.273834 2 0.619481 16.856945 Converged root to diff. -0.000042 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -457.701351035436517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0212 % Double Excitation Contribution (+/-): 0.1674 % / 0.8114 % ||T1||/||T2|| : 10.0579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.686407 | | 3 2 | 1 1 | 9 | | 0.686407 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022844 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7452 % Double Excitation Contribution (+/-): 0.1890 % / 1.0658 % ||T1||/||T2|| : 8.8708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.694476 | | 3 2 | 1 1 | 9 | | 0.694476 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028893 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198741 Printed all double excitations greater than 0.022404 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.598052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598054 16.273871 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -457.722778617804067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0212 % Double Excitation Contribution (+/-): 0.1674 % / 0.8114 % ||T1||/||T2|| : 10.0579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.686407 | | 3 2 | 1 1 | 9 | | 0.686407 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022844 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019787 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -458.0846309031 Total MP2 energy: -458.2933376674 Total CC2 energy: -458.2937855458 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5764047 | 15.68477 | 126506.218 | 96.06 | | ^1A1 | 2 | 0.6222367 | 16.93192 | 136565.172 | 98.01 | | ^1A1 | 3 | 0.6645351 | 18.08292 | 145848.590 | 97.27 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5554397 | 15.11428 | 121904.929 | 99.13 | | ^3A1 | 2 | 0.5757661 | 15.66739 | 126366.057 | 99.35 | | ^3A1 | 3 | 0.6023838 | 16.39170 | 132207.958 | 99.39 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3972907 | 10.81083 | 87195.227 | 97.32 | | ^1B1 | 2 | 0.5228247 | 14.22679 | 114746.768 | 97.69 | | ^1B1 | 3 | 0.6351012 | 17.28198 | 139388.610 | 97.46 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3845145 | 10.46317 | 84391.170 | 99.22 | | ^3B1 | 2 | 0.4840389 | 13.17137 | 106234.257 | 99.43 | | ^3B1 | 3 | 0.6123213 | 16.66211 | 134388.997 | 99.28 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3972907 | 10.81083 | 87195.227 | 97.32 | | ^1B2 | 2 | 0.5228247 | 14.22679 | 114746.768 | 97.69 | | ^1B2 | 3 | 0.6351012 | 17.28198 | 139388.610 | 97.46 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3845145 | 10.46317 | 84391.170 | 99.22 | | ^3B2 | 2 | 0.4840389 | 13.17137 | 106234.257 | 99.43 | | ^3B2 | 3 | 0.6123213 | 16.66211 | 134388.997 | 99.28 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6222365 | 16.93192 | 136565.120 | 97.59 | | ^1A2 | 2 | 0.6246993 | 16.99893 | 137105.658 | 97.72 | | ^1A2 | 3 | 0.6976166 | 18.98311 | 153109.140 | 97.95 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6023840 | 16.39170 | 132207.999 | 99.39 | | ^3A2 | 2 | 0.6265261 | 17.04864 | 137506.575 | 99.28 | | ^3A2 | 3 | 0.6629862 | 18.04077 | 145508.661 | 99.55 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -457.7173808000 2 ^1A1 -457.6715488320 3 ^1A1 -457.6292504654 1 ^3A1 -457.7383458160 2 ^3A1 -457.7180194190 3 ^3A1 -457.6914017605 1 ^1B1 -457.8964948571 2 ^1B1 -457.7709607968 3 ^1B1 -457.6586843015 1 ^3B1 -457.9092710775 2 ^3B1 -457.8097466511 3 ^3B1 -457.6814642137 1 ^1B2 -457.8964948571 2 ^1B2 -457.7709607968 3 ^1B2 -457.6586843015 1 ^3B2 -457.9092710775 2 ^3B2 -457.8097466511 3 ^3B2 -457.6814642137 1 ^1A2 -457.6715490698 2 ^1A2 -457.6690861974 3 ^1A2 -457.5961689665 1 ^3A2 -457.6914015731 2 ^3A2 -457.6672594833 3 ^3A2 -457.6307992985 Total SCF energy: -458.0846309031 Total RSTAR energy: -458.2937855458 Total CCSD energy: -458.3134922909 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5687743 | 15.47714 | 124831.526 | 94.16 | | ^1A1 | 2 | 0.6174296 | 16.80111 | 135510.129 | 96.94 | | ^1A1 | 3 | 0.6573629 | 17.88776 | 144274.487 | 95.51 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5503487 | 14.97575 | 120787.578 | 98.69 | | ^3A1 | 2 | 0.5726295 | 15.58204 | 125677.655 | 99.19 | | ^3A1 | 3 | 0.5993805 | 16.30997 | 131548.805 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3954143 | 10.75977 | 86783.401 | 96.47 | | ^1B1 | 2 | 0.5186342 | 14.11276 | 113827.057 | 96.53 | | ^1B1 | 3 | 0.6294613 | 17.12851 | 138150.782 | 96.07 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3828894 | 10.41895 | 84034.501 | 99.04 | | ^3B1 | 2 | 0.4813613 | 13.09851 | 105646.587 | 99.22 | | ^3B1 | 3 | 0.6080694 | 16.54641 | 133455.807 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3954143 | 10.75977 | 86783.401 | 96.47 | | ^1B2 | 2 | 0.5186342 | 14.11276 | 113827.057 | 96.53 | | ^1B2 | 3 | 0.6294613 | 17.12851 | 138150.782 | 96.07 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3828894 | 10.41895 | 84034.501 | 99.04 | | ^3B2 | 2 | 0.4813613 | 13.09851 | 105646.587 | 99.22 | | ^3B2 | 3 | 0.6080694 | 16.54641 | 133455.807 | 98.99 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6174295 | 16.80111 | 135510.120 | 96.29 | | ^1A2 | 2 | 0.6196835 | 16.86245 | 136004.801 | 96.49 | | ^1A2 | 3 | 0.6899577 | 18.77471 | 151428.220 | 96.45 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5993802 | 16.30997 | 131548.753 | 99.15 | | ^3A2 | 2 | 0.6209587 | 16.89715 | 136284.689 | 98.93 | | ^3A2 | 3 | 0.6589604 | 17.93123 | 144625.096 | 99.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -457.7447180015 2 ^1A1 -457.6960627082 3 ^1A1 -457.6561293528 1 ^3A1 -457.7631435864 2 ^3A1 -457.7408627570 3 ^3A1 -457.7141118295 1 ^1B1 -457.9180780168 2 ^1B1 -457.7948580515 3 ^1B1 -457.6840310068 1 ^3B1 -457.9306029287 2 ^3B1 -457.8321310180 3 ^3B1 -457.7054228876 1 ^1B2 -457.9180780168 2 ^1B2 -457.7948580515 3 ^1B2 -457.6840310068 1 ^3B2 -457.9306029287 2 ^3B2 -457.8321310180 3 ^3B2 -457.7054228876 1 ^1A2 -457.6960627494 2 ^1A2 -457.6938088144 3 ^1A2 -457.6235345458 1 ^3A2 -457.7141120663 2 ^3A2 -457.6925335508 3 ^3A2 -457.6545318619 Total SCF energy: -458.0846309031 Total RSTAR energy: -458.3134922909 Total CC3 energy: -458.3208323908 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5659878 | 15.40131 | 124219.958 | 92.87 | | ^1A1 | 2 | 0.6156027 | 16.75140 | 135109.180 | 96.49 | | ^1A1 | 3 | 0.6551088 | 17.82642 | 143779.755 | 94.75 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5486731 | 14.93015 | 120419.815 | 98.37 | | ^3A1 | 2 | 0.5717595 | 15.55837 | 125486.700 | 99.07 | | ^3A1 | 3 | 0.5980690 | 16.27429 | 131260.982 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3935135 | 10.70805 | 86366.240 | 95.90 | | ^1B1 | 2 | 0.5170866 | 14.07064 | 113487.385 | 96.11 | | ^1B1 | 3 | 0.6277250 | 17.08127 | 137769.703 | 95.50 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3814466 | 10.37969 | 83717.852 | 98.87 | | ^3B1 | 2 | 0.4805973 | 13.07772 | 105478.910 | 99.12 | | ^3B1 | 3 | 0.6067609 | 16.51080 | 133168.618 | 98.82 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3935135 | 10.70805 | 86366.240 | 95.90 | | ^1B2 | 2 | 0.5170866 | 14.07064 | 113487.385 | 96.11 | | ^1B2 | 3 | 0.6277250 | 17.08127 | 137769.703 | 95.50 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3814466 | 10.37969 | 83717.852 | 98.87 | | ^3B2 | 2 | 0.4805973 | 13.07772 | 105478.910 | 99.12 | | ^3B2 | 3 | 0.6067609 | 16.51080 | 133168.618 | 98.82 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6156003 | 16.75134 | 135108.642 | 95.73 | | ^1A2 | 2 | 0.6180008 | 16.81666 | 135635.494 | 95.97 | | ^1A2 | 3 | 0.6892341 | 18.75501 | 151269.402 | 96.12 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5980538 | 16.27387 | 131257.630 | 99.02 | | ^3A2 | 2 | 0.6194814 | 16.85695 | 135960.441 | 98.75 | | ^3A2 | 3 | 0.6587546 | 17.92562 | 144579.911 | 99.21 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -457.7548446123 2 ^1A1 -457.7052296631 3 ^1A1 -457.6657236163 1 ^3A1 -457.7721593393 2 ^3A1 -457.7490729105 3 ^3A1 -457.7227633479 1 ^1B1 -457.9273188410 2 ^1B1 -457.8037458132 3 ^1B1 -457.6931074317 1 ^3B1 -457.9393857868 2 ^3B1 -457.8402351098 3 ^3B1 -457.7140715183 1 ^1B2 -457.9273188410 2 ^1B2 -457.8037458132 3 ^1B2 -457.6931074317 1 ^3B2 -457.9393857868 2 ^3B2 -457.8402351098 3 ^3B2 -457.7140715183 1 ^1A2 -457.7052321179 2 ^1A2 -457.7028316041 3 ^1A2 -457.6315982759 1 ^3A2 -457.7227786178 2 ^3A2 -457.7013510354 3 ^3A2 -457.6620778393 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 828.908 230.209 Date and time (Linux) : Thu Jan 16 08:30:19 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 49 seconds Total wall time used in DALTON: 3 minutes 50 seconds Date and time (Linux) : Thu Jan 16 08:30:19 2020 Host name : nazare094.cluster