************************************************************************ *************** 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 08:30:31 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 1.600 ******************************************************************* *********** 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 0.04482126 Isotope 1 1 : 0.00000000 0.00000000 -1.55517874 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 -1.5551787411 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0448212589 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 : 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.702243 0.000000 1.000000 0.000000 IC 0.702243 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 719663.56 MHz ( 24.005392 cm-1) @ Nuclear repulsion energy : 10.625000000000 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 -0.79321734 -2.01615724 -6.72517667 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254779 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.25 seconds Total CPU time used in HERMIT: 0.29 seconds Total wall time used in HERMIT: 0.11 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884812 -10.706323 -8.075391 -2.609830 -0.666014 -0.253254 -0.222224 -0.044792 -0.013508 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 08:30:31 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 -459.583498162 2.13D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.000887 @ MULPOP H 0.31; Cl -0.31; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.817377437 4.50D-01 -2.34D-01 5 2 2 0 Virial theorem: -V/T = 1.995167 @ MULPOP H 0.16; Cl -0.16; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.830193746 1.13D-01 -1.28D-02 5 2 2 0 Virial theorem: -V/T = 1.996597 @ MULPOP H 0.15; Cl -0.15; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -459.831439151 2.30D-02 -1.25D-03 5 2 2 0 Virial theorem: -V/T = 1.996343 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 5 -459.831511613 2.70D-03 -7.25D-05 5 2 2 0 Virial theorem: -V/T = 1.996345 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 6 -459.831512685 3.82D-04 -1.07D-06 5 2 2 0 Virial theorem: -V/T = 1.996347 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 7 -459.831512706 8.51D-05 -2.13D-08 5 2 2 0 Virial theorem: -V/T = 1.996347 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 8 -459.831512707 2.02D-05 -1.15D-09 5 2 2 0 Virial theorem: -V/T = 1.996347 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 9 -459.831512707 3.01D-06 -4.95D-11 5 2 2 0 Virial theorem: -V/T = 1.996347 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 10 -459.831512707 3.60D-07 -6.25D-13 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -459.831512707086 3.60D-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 -104.81124825 -10.56422923 -8.03714523 -1.24632286 -0.70067315 0.15567233 0.32142814 0.41384964 0.64918191 0.66024639 1.03202100 1.47389665 1.55207255 1.92832466 2.22097420 2.35326916 2.54350375 3.07550577 3.82166889 3.96799104 4.24869336 4.64829479 5.43475165 7.58246959 8.78539934 2 B1 -8.02422717 -0.48851113 0.42584324 0.58728450 1.20899376 1.72587647 2.15281212 2.39767414 2.76015449 4.05646076 4.38665113 5.37469370 3 B2 -8.02422717 -0.48851113 0.42584324 0.58728450 1.20899376 1.72587647 2.15281212 2.39767414 2.76015449 4.05646076 4.38665113 5.37469370 4 A2 0.64918191 2.22097420 2.35326916 3.96799104 E(LUMO) : 0.15567233 au (symmetry 1) - E(HOMO) : -0.48851113 au (symmetry 3) ------------------------------------------ gap : 0.64418346 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.117 0.029 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.831512707086 @ Nuclear repulsion: 10.625000000000 @ Electronic energy: -470.456512707086 @ Final gradient norm: 0.000000359927 Date and time (Linux) : Thu Jan 16 08:30:31 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 -0.0001 0.0055 0.0188 -0.8387 -0.7261 0.1853 -0.1365 2 H :s -0.0001 -0.0035 -0.0068 0.3436 0.1676 0.3431 -2.2974 3 H :s 0.0000 -0.0008 -0.0062 0.3099 0.2615 3.1973 -0.8854 4 H :pz -0.0000 0.0009 0.0034 -0.0309 -0.0177 -0.0035 -0.0279 5 H :pz -0.0001 0.0001 0.0022 0.0046 0.0083 0.3374 -0.2649 6 H :dxx -0.0000 -0.0003 -0.0005 0.0019 0.0048 0.0212 0.0549 7 H :dyy -0.0000 -0.0003 -0.0005 0.0019 0.0048 0.0212 0.0549 8 H :dzz -0.0000 0.0003 0.0013 -0.0061 -0.0006 0.0364 0.0459 9 Cl :s -1.0000 -0.0008 -0.0003 0.0024 0.0005 0.0067 0.0157 10 Cl :s 0.0002 0.9947 -0.0084 0.0284 0.0089 0.0179 0.1079 11 Cl :s 0.0009 -0.0070 0.0026 -0.8305 0.4192 -0.2512 0.3337 12 Cl :s 0.0000 0.0064 -0.0006 -0.0086 -0.0095 0.2877 0.0186 13 Cl :s -0.0003 -0.0062 -0.0030 0.1064 0.2111 -3.9846 2.0315 14 Cl :pz -0.0000 -0.0084 -1.0062 -0.0321 -0.0565 -0.0219 0.0772 15 Cl :pz -0.0003 -0.0067 -0.0269 0.2462 0.6994 0.0659 0.3766 16 Cl :pz 0.0001 0.0020 0.0114 0.0029 0.0484 0.1285 -0.2018 17 Cl :pz 0.0001 0.0032 0.0128 -0.0740 -0.0872 1.1896 -2.1616 18 Cl :dxx -0.0001 0.0005 -0.0008 0.0081 0.0172 0.0438 0.0475 19 Cl :dyy -0.0001 0.0005 -0.0008 0.0081 0.0172 0.0438 0.0475 20 Cl :dzz -0.0001 0.0011 -0.0008 -0.0224 -0.0322 0.0291 -0.0737 21 Cl :dxx -0.0000 0.0022 -0.0001 -0.0028 0.0057 0.3056 -0.0057 22 Cl :dyy -0.0000 0.0022 -0.0001 -0.0028 0.0057 0.3056 -0.0057 23 Cl :dzz 0.0000 0.0023 -0.0000 -0.0243 -0.0321 0.1614 0.0659 24 Cl :fxxz 0.0000 0.0005 0.0024 -0.0043 -0.0020 0.0271 -0.0530 25 Cl :fyyz 0.0000 0.0005 0.0024 -0.0043 -0.0020 0.0271 -0.0530 26 Cl :fzzz 0.0000 0.0003 0.0021 0.0009 0.0062 0.0375 -0.0610 Orbital 8 9 10 11 12 13 14 1 H :s -0.0220 -0.0000 0.4110 -1.1482 0.8435 3.4675 2.6493 2 H :s -1.4015 -0.0000 2.0362 4.9771 2.5796 -4.8641 -0.3039 3 H :s -1.7504 -0.0000 3.6672 0.3156 -1.9562 -1.4672 1.2204 4 H :pz 0.0156 0.0000 0.0576 0.0031 0.0239 -0.1561 -0.0733 5 H :pz -0.2763 -0.0000 1.2526 -0.5961 0.8403 -1.5155 1.2992 6 H :dxx 0.0177 0.0035 0.0291 -0.0709 0.0495 0.2774 0.1546 7 H :dyy 0.0177 -0.0035 0.0291 -0.0709 0.0495 0.2774 0.1546 8 H :dzz 0.0237 -0.0000 0.0636 -0.1980 0.0860 0.1238 0.1761 9 Cl :s -0.0115 0.0000 -0.0092 -0.0304 0.0612 0.0699 -0.1092 10 Cl :s 0.0180 0.0000 -0.1212 -0.2331 0.7672 0.4354 -0.8949 11 Cl :s -0.1192 0.0000 0.0506 -0.5926 2.6972 0.7887 -2.4353 12 Cl :s -1.3927 -0.0000 1.1386 0.3536 -3.4132 0.5330 1.0870 13 Cl :s 8.0237 -0.0000 -9.9294 -2.2701 8.9752 0.2048 -5.9020 14 Cl :pz -0.9442 -0.0000 -0.1266 0.8452 0.4609 1.8748 -2.2422 15 Cl :pz -3.6569 -0.0000 -0.9132 3.1149 1.9941 6.0027 -6.8592 16 Cl :pz 1.2688 0.0000 0.4641 -1.2204 -0.2146 -3.2322 3.8735 17 Cl :pz 0.9659 0.0000 2.9628 0.1688 -1.0697 -2.9754 4.1501 18 Cl :dxx -0.1973 -0.0822 0.2091 0.0915 -0.5844 -0.0162 0.0593 19 Cl :dyy -0.1973 0.0822 0.2091 0.0915 -0.5844 -0.0162 0.0593 20 Cl :dzz -0.2747 -0.0000 0.0766 -0.0103 -0.5057 0.3430 0.3989 21 Cl :dxx -1.0301 -0.4476 1.1747 0.4671 -2.3355 0.3436 1.2396 22 Cl :dyy -1.0301 0.4476 1.1747 0.4671 -2.3355 0.3436 1.2396 23 Cl :dzz -1.0078 0.0000 0.3826 -0.7994 -2.9876 -0.3330 0.4820 24 Cl :fxxz 0.1165 0.0079 0.0977 -0.0988 0.0840 -0.3242 0.5810 25 Cl :fyyz 0.1165 -0.0079 0.0977 -0.0988 0.0840 -0.3242 0.5810 26 Cl :fzzz 0.1099 0.0000 0.1410 -0.0298 0.0857 -0.4494 0.4890 Orbital 15 6 H :dxx -0.0427 7 H :dyy 0.0427 18 Cl :dxx -0.6063 19 Cl :dyy 0.6063 21 Cl :dxx 0.4407 22 Cl :dyy -0.4407 24 Cl :fxxz 0.0416 25 Cl :fyyz -0.0416 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0002 -0.0152 -0.0120 0.0162 -0.0209 0.0072 -0.1788 2 H :px 0.0000 -0.0313 -0.1390 -0.4423 2.5457 -0.2300 0.0393 3 H :dxz 0.0002 -0.0053 -0.0319 -0.0156 0.2123 0.0422 0.0143 4 Cl :px 1.0060 0.0148 -1.2292 0.3131 -0.7719 3.9778 -0.2191 5 Cl :px 0.0212 -0.9295 -4.8412 1.1871 -2.8093 12.6058 -0.6717 6 Cl :px -0.0083 -0.0162 1.7390 -0.4161 0.8726 -6.1269 0.3414 7 Cl :px -0.0099 -0.0321 3.3350 -0.4769 0.5699 -5.5071 0.2786 8 Cl :dxz -0.0008 0.0115 0.0093 0.1735 0.1585 0.0600 1.1370 9 Cl :dxz 0.0004 0.0090 -0.0232 0.5989 1.6574 -0.1899 -0.8728 10 Cl :fxxx -0.0017 -0.0008 0.1942 -0.0400 0.0588 -0.7109 0.0773 11 Cl :fxyy -0.0017 -0.0008 0.1942 -0.0400 0.0588 -0.7109 0.0773 12 Cl :fxzz -0.0015 -0.0043 0.2109 -0.0316 -0.0902 -0.7745 -0.0787 Orbital 8 9 10 11 12 1 H :px -0.0000 -0.0601 -0.8410 -0.5755 -1.4629 2 H :px -0.0000 -1.9595 1.1906 0.5088 -1.5510 3 H :dxz 0.0000 -0.3700 0.9179 0.1614 -1.8054 4 Cl :px 0.0000 0.9879 0.8552 -2.9742 0.2958 5 Cl :px 0.0000 3.2301 3.6861 -12.1464 1.4464 6 Cl :px -0.0000 -1.2594 -1.3516 3.7440 0.3731 7 Cl :px -0.0000 -0.9426 -1.6939 4.8090 -0.3628 8 Cl :dxz 0.0000 0.2132 0.1637 -0.1356 -1.3468 9 Cl :dxz -0.0000 -1.4326 0.3893 0.1831 -0.9339 10 Cl :fxxx -0.2041 -0.2780 -0.4240 0.9977 -0.1152 11 Cl :fxyy 0.6124 -0.2780 -0.4240 0.9977 -0.1152 12 Cl :fxzz -0.0000 0.8086 -0.2925 1.1142 0.8559 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0002 -0.0152 -0.0120 0.0162 -0.0209 0.0072 -0.1788 2 H :py 0.0000 -0.0313 -0.1390 -0.4423 2.5457 -0.2300 0.0393 3 H :dyz 0.0002 -0.0053 -0.0319 -0.0156 0.2123 0.0422 0.0143 4 Cl :py 1.0060 0.0148 -1.2292 0.3131 -0.7719 3.9778 -0.2191 5 Cl :py 0.0212 -0.9295 -4.8412 1.1871 -2.8093 12.6058 -0.6717 6 Cl :py -0.0083 -0.0162 1.7390 -0.4161 0.8726 -6.1269 0.3414 7 Cl :py -0.0099 -0.0321 3.3350 -0.4769 0.5699 -5.5071 0.2786 8 Cl :dyz -0.0008 0.0115 0.0093 0.1735 0.1585 0.0600 1.1370 9 Cl :dyz 0.0004 0.0090 -0.0232 0.5989 1.6574 -0.1899 -0.8728 10 Cl :fxxy -0.0017 -0.0008 0.1942 -0.0400 0.0588 -0.7109 0.0773 11 Cl :fyyy -0.0017 -0.0008 0.1942 -0.0400 0.0588 -0.7109 0.0773 12 Cl :fyzz -0.0015 -0.0043 0.2109 -0.0316 -0.0902 -0.7745 -0.0787 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.0601 -0.8410 -0.5755 -1.4629 2 H :py -0.0000 -1.9595 1.1906 0.5088 -1.5510 3 H :dyz 0.0000 -0.3700 0.9179 0.1614 -1.8054 4 Cl :py 0.0000 0.9879 0.8552 -2.9742 0.2958 5 Cl :py 0.0000 3.2301 3.6861 -12.1464 1.4464 6 Cl :py -0.0000 -1.2594 -1.3516 3.7440 0.3731 7 Cl :py -0.0000 -0.9426 -1.6939 4.8090 -0.3628 8 Cl :dyz 0.0000 0.2132 0.1637 -0.1356 -1.3468 9 Cl :dyz -0.0000 -1.4326 0.3893 0.1831 -0.9339 10 Cl :fxxy 0.6124 -0.2780 -0.4240 0.9977 -0.1152 11 Cl :fyyy -0.2041 -0.2780 -0.4240 0.9977 -0.1152 12 Cl :fyzz -0.0000 0.8086 -0.2925 1.1142 0.8559 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy -0.0069 -0.0855 -0.1162 1.2422 2 Cl :dxy 0.1644 -1.2126 0.1800 -0.2192 3 Cl :dxy 0.8952 0.8814 -0.0780 -0.2334 4 Cl :fxyz -0.0159 0.0831 0.9277 0.7322 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 08:30:31 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8112 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5642 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0371 Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0242 Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0242 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 : -460.0347848921795162 Iter. 1: Coupled cluster CC2 energy : -460.0347696911031221 Iter. 2: Coupled cluster CC2 energy : -460.0352047042142658 Iter. 3: Coupled cluster CC2 energy : -460.0352498911192924 Iter. 4: Coupled cluster CC2 energy : -460.0352454046570756 Iter. 5: Coupled cluster CC2 energy : -460.0352454260437298 Iter. 6: Coupled cluster CC2 energy : -460.0352455335872719 Iter. 7: Coupled cluster CC2 energy : -460.0352455243090048 CC2 energy converged to within 0.10D-07 is -460.035245524309 Final 2-norm of the CC vector function: 1.16926054D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.8315127071 Total MP2 energy: -460.0347848922 Total CC2 energy: -460.0352455243 +--------------------------------------------+ ! 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. 43 Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5790576125 15.7569591724 2 0.6177681808 16.8103273196 3 0.6618128781 18.0088445022 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.456187911846200 @@ 1 2 -459.417477343540043 @@ 1 3 -459.373432646168567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2490 % Double Excitation Contribution : 3.7510 % ||T1||/||T2|| : 5.0655 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 | | 0.968398 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.065576 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.039754 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.059618 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.043811 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.039754 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.059618 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.043811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.196213 Printed all double excitations greater than 0.038735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0010 % Double Excitation Contribution : 1.9990 % ||T1||/||T2|| : 7.0019 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 | | 0.696649 | | 3 3 | 1 1 | 53 | | -0.696649 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.042131 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.042131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.197991 Printed all double excitations greater than 0.028277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2687 % Double Excitation Contribution : 2.7313 % ||T1||/||T2|| : 5.9677 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 | | 0.718582 | | 2 2 | 1 1 | 43 | | -0.392079 | | 2 2 | 2 1 | 44 | | -0.251867 | | 3 3 | 1 1 | 53 | | -0.392079 | | 3 3 | 2 1 | 54 | | -0.251867 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.034762 | | 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | -0.037077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197250 Printed all double excitations greater than 0.033053 -------------------------- 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. 43 Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5547042795 15.0942712712 2 0.5796149499 15.7721250965 3 0.5917241976 16.1016344862 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.480541244853157 @@ 1 2 -459.455630574374823 @@ 1 3 -459.443521326745213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2966 % Double Excitation Contribution (+/-): 0.2069 % / 0.4965 % ||T1||/||T2|| : 11.8814 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 | | 0.700446 | | 1 1 | 2 2 | 23 | | -0.258388 | | 2 2 | 1 1 | 43 | | -0.427382 | | 3 3 | 1 1 | 53 | | -0.427382 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.018659 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.020487 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.020487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1337 % Double Excitation Contribution (+/-): 0.2570 % / 0.6093 % ||T1||/||T2|| : 10.6975 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 | | 0.647446 | | 2 2 | 1 1 | 43 | | 0.509440 | | 3 3 | 1 1 | 53 | | 0.509440 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.019976 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.019976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4968 % Double Excitation Contribution (+/-): 0.1404 % / 0.3627 % ||T1||/||T2|| : 14.0622 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 | | 0.374297 | | 1 1 | 3 2 | 24 | | 0.286828 | | 2 2 | 1 1 | 43 | | -0.204485 | | 2 2 | 2 1 | 44 | | 0.569522 | | 3 3 | 1 1 | 53 | | -0.204485 | | 3 3 | 2 1 | 54 | | 0.569522 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | 0.004516 | | 1 1 1 1 | 3 2 2 1 | 24 2 | (-) 278 | 0.003058 | | 1 1 1 1 | 5 2 2 1 | 26 2 | (-) 327 | 0.004075 | | 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.002966 | | 1 1 1 1 | 5 3 2 1 | 26 3 | (-) 328 | 0.003131 | | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.005003 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.007188 | | 1 1 1 1 | 5 2 2 2 | 26 23 | (-) 348 | -0.003019 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | -0.004709 | | 1 1 1 1 | 8 3 2 2 | 29 24 | (-) 430 | -0.002949 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.006518 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.010141 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | 0.004619 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | 0.005711 | | 2 1 2 1 | 2 4 1 1 | 44 4 | (+) 950 | -0.004403 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (-) 951 | 0.005888 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.005619 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.004487 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.008666 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | -0.007225 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.005459 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.005206 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (+) 1199 | 0.002862 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | -0.003153 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.002852 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | 0.004148 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.004760 | | 2 1 2 1 | 4 3 1 2 | 46 24 | (-) 1059 | 0.003880 | | 2 1 2 1 | 7 3 1 2 | 49 24 | (-) 1200 | -0.003172 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | -0.002986 | | 2 1 2 1 | 3 5 1 2 | 45 26 | (+) 1016 | 0.003888 | | 2 1 2 1 | 3 5 1 2 | 45 26 | (-) 1016 | -0.004186 | | 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.003553 | | 2 1 2 1 | 2 6 1 2 | 44 27 | (+) 973 | 0.004659 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | 0.005324 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (-) 975 | 0.003484 | | 2 1 2 1 | 2 12 1 2 | 44 33 | (+) 979 | -0.003634 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.006518 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.010141 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | 0.004619 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | 0.005711 | | 3 1 3 1 | 2 4 1 1 | 54 4 | (+) 1435 | 0.004403 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (-) 1436 | 0.005888 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.005619 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.004487 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.008666 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | -0.007225 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.005459 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.005206 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (+) 1734 | 0.002862 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | -0.003153 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.002852 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | 0.004148 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.004760 | | 3 1 3 1 | 4 3 1 2 | 56 24 | (-) 1564 | 0.003880 | | 3 1 3 1 | 7 3 1 2 | 59 24 | (-) 1735 | -0.003172 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | 0.002986 | | 3 1 3 1 | 3 5 1 2 | 55 26 | (+) 1511 | 0.003888 | | 3 1 3 1 | 3 5 1 2 | 55 26 | (-) 1511 | -0.004186 | | 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.003553 | | 3 1 3 1 | 2 6 1 2 | 54 27 | (+) 1458 | 0.004659 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | 0.005324 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (-) 1460 | 0.003484 | | 3 1 3 1 | 2 12 1 2 | 54 33 | (+) 1464 | -0.003634 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | -0.007502 | | 2 2 2 2 | 4 1 1 1 | 46 43 | (-) 1078 | -0.003210 | | 2 2 2 2 | 3 2 1 1 | 45 44 | (-) 1034 | -0.002891 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.008565 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | -0.005332 | | 3 2 3 2 | 5 1 1 1 | 57 43 | (+) 1639 | -0.003527 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | 0.005332 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.006681 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (-) 1529 | -0.003125 | | 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | 0.003698 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.006681 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (-) 1476 | 0.003125 | | 3 2 3 2 | 1 5 1 1 | 53 47 | (+) 1425 | -0.003527 | | 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | 0.003698 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | -0.007502 | | 3 3 3 3 | 4 1 1 1 | 56 53 | (-) 1593 | -0.003210 | | 3 3 3 3 | 3 2 1 1 | 55 54 | (-) 1539 | -0.002891 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 1955 | -0.004122 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | 0.004324 | | 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | 0.002960 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.003847 | | 1 2 2 1 | 2 1 1 1 | 22 1 | (-) 2185 | 0.002903 | | 1 2 2 1 | 4 1 1 1 | 24 1 | (-) 2230 | -0.003044 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.006578 | | 1 2 2 1 | 3 2 1 1 | 23 2 | (-) 2208 | -0.003282 | | 1 2 2 1 | 4 2 1 1 | 24 2 | (-) 2231 | 0.010578 | | 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | 0.005189 | | 1 2 2 1 | 4 2 1 2 | 24 12 | (-) 2241 | -0.005619 | | 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | 0.002908 | | 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | 0.003903 | | 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | 0.006193 | | 4 2 3 1 | 1 1 1 1 | 42 1 | (-) 2815 | 0.003044 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | -0.004403 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.010578 | | 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | 0.005619 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | 0.006193 | | 4 2 3 1 | 1 3 1 2 | 42 13 | (+) 2827 | -0.002986 | | 1 1 2 2 | 4 2 1 1 | 24 22 | (-) 2251 | -0.003672 | | 1 1 2 2 | 11 4 1 1 | 31 24 | (-) 2442 | 0.002976 | | 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | 0.003672 | | 4 1 3 2 | 1 4 1 1 | 42 24 | (+) 2838 | -0.002883 | | 4 1 3 2 | 3 4 1 1 | 44 24 | (+) 2923 | -0.008346 | | 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | 0.008346 | | 4 4 3 3 | 3 1 1 1 | 44 42 | (-) 2941 | -0.002976 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 2990 | -0.004122 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | 0.004324 | | 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | 0.002960 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.003847 | | 4 3 2 1 | 1 1 1 1 | 21 1 | (-) 3199 | 0.003044 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | -0.004403 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.010578 | | 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | 0.005619 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | 0.006193 | | 4 3 2 1 | 1 3 1 2 | 21 13 | (+) 3211 | -0.002986 | | 1 3 3 1 | 2 1 1 1 | 26 1 | (-) 3314 | 0.002903 | | 1 3 3 1 | 4 1 1 1 | 28 1 | (-) 3367 | 0.003044 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.006578 | | 1 3 3 1 | 3 2 1 1 | 27 2 | (-) 3341 | -0.003282 | | 1 3 3 1 | 4 2 1 1 | 28 2 | (-) 3368 | -0.010578 | | 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | 0.005189 | | 1 3 3 1 | 4 2 1 2 | 28 12 | (-) 3378 | 0.005619 | | 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | 0.002908 | | 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | 0.003903 | | 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | -0.006193 | | 4 4 2 2 | 3 1 1 1 | 23 21 | (-) 3262 | -0.002976 | | 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | -0.003672 | | 1 1 3 3 | 4 2 1 1 | 28 26 | (-) 3392 | 0.003672 | | 1 1 3 3 | 11 4 1 1 | 35 28 | (-) 3611 | 0.002976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199496 Printed all double excitations greater than 0.002837 ******************************************************************************* -------------------------- 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 0.3920326241 10.6677503562 2 0.4916133386 13.3774794394 3 0.5938211145 16.1586944986 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.643212900247306 @@ 2 2 -459.543632185708645 @@ 2 3 -459.441424409809997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2216 % Double Excitation Contribution : 2.7784 % ||T1||/||T2|| : 5.9154 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 | | 0.976824 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.038533 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.073251 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.057032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197202 Printed all double excitations greater than 0.033337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7893 % Double Excitation Contribution : 2.2107 % ||T1||/||T2|| : 6.6509 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 | | 0.926524 | | 1 2 | 3 1 | 23 | | 0.267437 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.032675 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.032864 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.044982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197777 Printed all double excitations greater than 0.029737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2968 % Double Excitation Contribution : 2.7032 % ||T1||/||T2|| : 5.9995 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 | | -0.289249 | | 1 2 | 3 1 | 23 | | 0.931050 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.062861 | | 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.034032 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.042103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197278 Printed all double excitations greater than 0.032883 ******************************************************************************* -------------------------- 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 0.3809623550 10.3665130115 2 0.4477386590 12.1835886763 3 0.5773464958 15.7103973202 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.654283169306723 @@ 2 2 -459.587506865288276 @@ 2 3 -459.457899028484121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1510 % Double Excitation Contribution (+/-): 0.2343 % / 0.6147 % ||T1||/||T2|| : 10.8068 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 | | 0.976598 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | (-) 1264 | 0.018724 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.031286 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.022803 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.027968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.018428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4804 % Double Excitation Contribution (+/-): 0.1205 % / 0.3991 % ||T1||/||T2|| : 13.8370 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 | | 0.890495 | | 1 2 | 3 1 | 23 | | 0.370199 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.017792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2421 % Double Excitation Contribution (+/-): 0.1931 % / 0.5648 % ||T1||/||T2|| : 11.4430 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 | | -0.386153 | | 1 2 | 3 1 | 23 | | 0.903054 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.020878 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.017775 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.020599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199241 Printed all double excitations greater than 0.017412 ******************************************************************************* -------------------------- 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 0.3920326241 10.6677503562 2 0.4916133386 13.3774794394 3 0.5938211145 16.1586944986 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.643212900247306 @@ 3 2 -459.543632185708645 @@ 3 3 -459.441424409810054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2216 % Double Excitation Contribution : 2.7784 % ||T1||/||T2|| : 5.9154 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 | | 0.976824 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.057032 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.073251 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.038533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197202 Printed all double excitations greater than 0.033337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7893 % Double Excitation Contribution : 2.2107 % ||T1||/||T2|| : 6.6509 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 | | 0.926524 | | 1 3 | 3 1 | 27 | | 0.267437 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.032864 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.032675 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.044982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197777 Printed all double excitations greater than 0.029737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2968 % Double Excitation Contribution : 2.7032 % ||T1||/||T2|| : 5.9995 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 | | -0.289249 | | 1 3 | 3 1 | 27 | | 0.931050 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.034032 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.042103 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.062861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197278 Printed all double excitations greater than 0.032883 ******************************************************************************* -------------------------- 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 0.3809623550 10.3665130115 2 0.4477386590 12.1835886763 3 0.5773464958 15.7103973202 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.654283169306723 @@ 3 2 -459.587506865288276 @@ 3 3 -459.457899028484178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1510 % Double Excitation Contribution (+/-): 0.2343 % / 0.6147 % ||T1||/||T2|| : 10.8068 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 | | 0.976598 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.027968 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.031286 | | 1 1 3 1 | 3 13 1 2 | 27 34 | (-) 1512 | 0.018724 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.022803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.018428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4804 % Double Excitation Contribution (+/-): 0.1205 % / 0.3991 % ||T1||/||T2|| : 13.8370 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 | | 0.890495 | | 1 3 | 3 1 | 27 | | 0.370199 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.017792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2421 % Double Excitation Contribution (+/-): 0.1931 % / 0.5648 % ||T1||/||T2|| : 11.4430 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 | | -0.386153 | | 1 3 | 3 1 | 27 | | 0.903054 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.017775 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.020599 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.020878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199241 Printed all double excitations greater than 0.017412 ******************************************************************************* -------------------------- 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. 19 Start vector guessed from diagonal ... selected element no. 9 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 0.6177682765 16.8103299255 2 0.6205465168 16.8859296875 3 0.6693374068 18.2135973432 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.417477247774741 @@ 4 2 -459.414699007558056 @@ 4 3 -459.365908117486299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5805 % Double Excitation Contribution : 2.4195 % ||T1||/||T2|| : 6.3507 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 | | 0.695157 | | 3 2 | 1 1 | 9 | | 0.695149 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.044756 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.039321 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.039321 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.044756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197566 Printed all double excitations greater than 0.031109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7067 % Double Excitation Contribution : 2.2933 % ||T1||/||T2|| : 6.5272 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 | | 0.692906 | | 3 2 | 1 1 | 9 | | -0.692904 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.036631 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.036631 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.036632 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.036632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197693 Printed all double excitations greater than 0.030287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9551 % Double Excitation Contribution : 2.0449 % ||T1||/||T2|| : 6.9211 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 | | -0.694180 | | 3 2 | 2 1 | 10 | | 0.694208 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008807 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.008807 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.010507 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.010506 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.011645 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.006726 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | 0.027226 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | 0.011016 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.009784 | | 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | -0.018998 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.010434 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.007010 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.027225 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.007010 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | 0.015530 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.018998 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.015530 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.027225 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.018994 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.007010 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.015530 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.011644 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | -0.011015 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.006725 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.009783 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | 0.027224 | | 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | -0.018994 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.010433 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.007010 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | 0.015530 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.009204 | | 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | -0.009203 | | 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | -0.009204 | | 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.012991 | | 4 1 2 2 | 4 15 1 1 | 24 35 | 1554 | 0.007284 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.012992 | | 1 1 3 2 | 20 1 1 1 | 44 21 | 944 | -0.007284 | | 1 1 3 2 | 18 3 1 1 | 42 23 | 1032 | 0.007285 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.009202 | | 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.012992 | | 1 1 3 2 | 7 8 1 1 | 31 28 | 1246 | -0.007284 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.012991 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.008961 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.005997 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.010657 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.015026 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.010130 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | 0.008961 | | 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | 0.011154 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.019246 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008691 | | 4 1 1 1 | 2 8 2 2 | 6 29 | 2815 | -0.006411 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.015026 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.011583 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.005996 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.014603 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.011425 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.012357 | | 3 1 2 1 | 3 7 1 2 | 11 28 | 2792 | -0.006023 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.009482 | | 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | -0.006998 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.012357 | | 3 1 2 1 | 8 12 1 2 | 16 33 | 2937 | 0.006862 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.005992 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.015024 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.011585 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.008961 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.007935 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | -0.011585 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.007343 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.007072 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.006162 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.012357 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.009771 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.009842 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.013133 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.012357 | | 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | 0.006121 | | 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.007108 | | 2 1 3 1 | 8 11 1 2 | 26 32 | 2919 | 0.005762 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.010572 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.005991 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.010657 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.007934 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.015024 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.010129 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.007342 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | 0.008961 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.011424 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.012357 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.007072 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.009770 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.009841 | | 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | -0.011153 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.013131 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.009482 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.006162 | | 3 2 2 2 | 7 8 1 1 | 15 50 | 3412 | 0.006023 | | 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | 0.006997 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008691 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.011583 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.012357 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.014603 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.019244 | | 2 2 3 2 | 2 9 1 1 | 20 51 | 3445 | 0.006411 | | 4 3 1 3 | 2 3 1 1 | 2 55 | 3539 | -0.005762 | | 4 3 1 3 | 2 4 1 1 | 2 56 | 3567 | -0.006863 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.012357 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.012357 | | 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | -0.006121 | | 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.007108 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.010573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197945 Printed all double excitations greater than 0.005720 ******************************************************************************* -------------------------- 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. 19 Start vector guessed from diagonal ... selected element no. 9 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 0.5982585349 16.2794428503 2 0.6223521305 16.9350629383 3 0.6364795289 17.3194890031 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.436986989401703 @@ 4 2 -459.412893393759418 @@ 4 3 -459.398765995393774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3790 % Double Excitation Contribution (+/-): 0.1534 % / 0.4676 % ||T1||/||T2|| : 12.6501 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 | | 0.694514 | | 3 2 | 1 1 | 9 | | 0.694514 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.016751 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.016751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.015761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2790 % Double Excitation Contribution (+/-): 0.1558 % / 0.5653 % ||T1||/||T2|| : 11.7341 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 | | 0.699675 | | 3 2 | 1 1 | 9 | | -0.699675 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.021298 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.021298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199278 Printed all double excitations greater than 0.016983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5402 % Double Excitation Contribution (+/-): 0.1029 % / 0.3569 % ||T1||/||T2|| : 14.7140 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 | | 0.692282 | | 3 2 | 2 1 | 10 | | 0.692280 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004410 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.004410 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005225 | | 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | -0.002780 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005225 | | 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | 0.002780 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.005292 | | 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | -0.006609 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.003310 | | 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | 0.004576 | | 1 2 3 1 | 4 2 1 1 | 28 2 | (-) 73 | -0.002897 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.004534 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.012509 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.003338 | | 1 2 3 1 | 2 2 1 2 | 26 12 | (-) 521 | -0.002945 | | 1 2 3 1 | 4 2 1 2 | 28 12 | (-) 523 | -0.004502 | | 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | 0.003443 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | 0.003790 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | -0.007904 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.006951 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.004534 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.012509 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | 0.003790 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | 0.007904 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.003338 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.006951 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.005292 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.003310 | | 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | -0.006609 | | 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | 0.004576 | | 3 1 1 2 | 2 10 2 1 | 12 30 | (-) 1317 | 0.002945 | | 3 1 1 2 | 2 12 1 1 | 2 32 | (-) 1397 | 0.002897 | | 3 1 1 2 | 2 12 2 1 | 12 32 | (-) 1407 | 0.004502 | | 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | 0.003443 | | 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | -0.002774 | | 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004654 | | 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.004879 | | 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | -0.003587 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.005711 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.004879 | | 4 1 2 2 | 4 10 1 1 | 24 30 | (-) 1329 | 0.002872 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | -0.006106 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | 0.006330 | | 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.004243 | | 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | 0.003085 | | 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | 0.003617 | | 1 1 3 2 | 4 1 1 1 | 28 21 | (-) 928 | 0.003204 | | 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | -0.004780 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003491 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003490 | | 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | 0.002774 | | 1 1 3 2 | 2 8 1 1 | 26 28 | (-) 1241 | 0.002872 | | 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | 0.006330 | | 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | -0.003617 | | 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004654 | | 1 1 3 2 | 18 12 1 1 | 42 32 | (-) 1437 | -0.003204 | | 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003218 | | 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | -0.004780 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.003238 | | 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.003344 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | -0.005749 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | -0.007392 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.004954 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (+) 2615 | -0.003100 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.004430 | | 4 1 1 1 | 1 2 1 2 | 1 23 | (+) 2642 | -0.002846 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (+) 2671 | 0.003434 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | -0.005358 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.007759 | | 4 1 1 1 | 3 8 1 2 | 3 29 | (-) 2812 | 0.003571 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.003037 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.004720 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.004615 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.008245 | | 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.003822 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.004156 | | 3 1 2 1 | 3 7 1 2 | 11 28 | (-) 2792 | 0.002851 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.004739 | | 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | 0.003482 | | 3 1 2 1 | 8 12 1 2 | 16 33 | (-) 2937 | -0.003106 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.003038 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.004614 | | 2 1 3 1 | 3 20 1 1 | 21 20 | (+) 2578 | 0.002935 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.003845 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.003175 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005550 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.003301 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.005677 | | 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.003684 | | 2 1 3 1 | 9 21 1 1 | 27 21 | (+) 2612 | 0.003091 | | 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | -0.002890 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.005424 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.006111 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.003918 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.004673 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003593 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.004669 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.005977 | | 2 1 3 1 | 5 11 1 2 | 23 32 | (-) 2916 | -0.002958 | | 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | -0.003497 | | 2 1 3 1 | 8 11 1 2 | 26 32 | (-) 2919 | -0.002797 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004139 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.003239 | | 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.003344 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.003845 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | 0.005749 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.007392 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.004954 | | 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.003684 | | 4 2 1 2 | 3 2 1 1 | 3 44 | (+) 3232 | 0.003091 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (+) 3235 | 0.003100 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.004430 | | 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.003822 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.004156 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.003918 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.004673 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003593 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.004669 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (+) 3291 | 0.003434 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | -0.005358 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.005977 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (+) 3432 | -0.002935 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.004739 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.004720 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | -0.002890 | | 3 2 2 2 | 7 8 1 1 | 15 50 | (-) 3412 | 0.002851 | | 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | 0.003482 | | 3 2 2 2 | 9 9 1 1 | 17 51 | (-) 3442 | 0.003571 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.003175 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005550 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.003301 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.005677 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.006111 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.008244 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.005424 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.007759 | | 4 3 1 3 | 2 3 1 1 | 2 55 | (-) 3539 | -0.002797 | | 4 3 1 3 | 2 4 1 1 | 2 56 | (-) 3567 | -0.003107 | | 2 3 3 3 | 9 2 1 1 | 27 54 | (-) 3536 | -0.002958 | | 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | -0.003498 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (+) 3557 | 0.002846 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199540 Printed all double excitations greater than 0.002712 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 : -460.0352455243090048 Iter. 1: Coupled cluster CCSD energy : -460.0507655287902367 Iter. 2: Coupled cluster CCSD energy : -460.0546259106025104 Iter. 3: Coupled cluster CCSD energy : -460.0546062196162893 Iter. 4: Coupled cluster CCSD energy : -460.0545976304206874 Iter. 5: Coupled cluster CCSD energy : -460.0545965287682293 Iter. 6: Coupled cluster CCSD energy : -460.0545970884266467 Iter. 7: Coupled cluster CCSD energy : -460.0545973515219202 Iter. 8: Coupled cluster CCSD energy : -460.0545973188556559 Iter. 9: Coupled cluster CCSD energy : -460.0545973195017950 CCSD energy converged to within 0.10D-07 is -460.054597319502 Final 2-norm of the CC vector function: 2.57196906D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.8315127071 Total RSTAR energy: -460.0352455243 Total CCSD energy: -460.0545973195 +--------------------------------------------+ ! 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 0.5722196230 15.5708880153 2 0.6127219229 16.6730116577 3 0.6535065730 17.7828184427 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.482377696453398 @@ 1 2 -459.441875396607941 @@ 1 3 -459.401090746462728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4811 % Double Excitation Contribution : 5.5189 % ||T1||/||T2|| : 4.1376 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 | | 0.959391 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.074556 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.060620 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.056054 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.060620 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.056054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.194403 Printed all double excitations greater than 0.046985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8647 % Double Excitation Contribution : 3.1353 % ||T1||/||T2|| : 5.5583 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 | | 0.692717 | | 3 3 | 1 1 | 53 | | -0.692717 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.052945 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.052945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196840 Printed all double excitations greater than 0.035413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2852 % Double Excitation Contribution : 4.7148 % ||T1||/||T2|| : 4.4955 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 | | 0.729002 | | 2 2 | 1 1 | 43 | | -0.363687 | | 2 2 | 2 1 | 44 | | -0.255258 | | 3 3 | 1 1 | 53 | | -0.363687 | | 3 3 | 2 1 | 54 | | -0.255258 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.047293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.195228 Printed all double excitations greater than 0.043427 -------------------------- 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 0.5509171502 14.9912182430 2 0.5752757610 15.6540497601 3 0.5879983942 16.0002502201 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.503680169262395 @@ 1 2 -459.479321558471952 @@ 1 3 -459.466598925277424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9249 % Double Excitation Contribution (+/-): 0.2346 % / 0.8405 % ||T1||/||T2|| : 9.5926 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 | | 0.760749 | | 1 1 | 2 2 | 23 | | -0.255724 | | 2 2 | 1 1 | 43 | | -0.371249 | | 3 3 | 1 1 | 53 | | -0.371249 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.023764 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.023386 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.022231 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.023386 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.022231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9017 % Double Excitation Contribution (+/-): 0.2661 % / 0.8323 % ||T1||/||T2|| : 9.4893 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 | | 0.572238 | | 2 2 | 1 1 | 43 | | 0.542897 | | 3 3 | 1 1 | 53 | | 0.542897 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.023268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.198899 Printed all double excitations greater than 0.020960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2379 % Double Excitation Contribution (+/-): 0.1552 % / 0.6070 % ||T1||/||T2|| : 11.4111 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 | | 0.404749 | | 1 1 | 3 2 | 24 | | 0.296640 | | 2 2 | 1 1 | 43 | | -0.225511 | | 2 2 | 2 1 | 44 | | 0.546767 | | 3 3 | 1 1 | 53 | | -0.225511 | | 3 3 | 2 1 | 54 | | 0.546767 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | 0.005856 | | 1 1 1 1 | 3 2 2 1 | 24 2 | (-) 278 | 0.004151 | | 1 1 1 1 | 5 2 2 1 | 26 2 | (-) 327 | 0.005367 | | 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.004130 | | 1 1 1 1 | 9 2 2 1 | 30 2 | (-) 437 | -0.003690 | | 1 1 1 1 | 5 3 2 1 | 26 3 | (-) 328 | 0.003903 | | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.005548 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.009681 | | 1 1 1 1 | 5 2 2 2 | 26 23 | (-) 348 | -0.004166 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | -0.005727 | | 1 1 1 1 | 8 3 2 2 | 29 24 | (-) 430 | -0.003665 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.006256 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.013486 | | 2 1 2 1 | 5 2 1 1 | 47 2 | (-) 1083 | 0.003503 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | 0.004509 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | 0.007778 | | 2 1 2 1 | 2 4 1 1 | 44 4 | (+) 950 | -0.004039 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (-) 951 | 0.007713 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.006799 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.005469 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.010534 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | -0.010945 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.005866 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.007133 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | -0.004224 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (+) 927 | 0.003515 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.003518 | | 2 1 2 1 | 2 3 1 2 | 44 24 | (-) 970 | -0.005732 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | 0.004367 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.005927 | | 2 1 2 1 | 4 3 1 2 | 46 24 | (-) 1059 | 0.004672 | | 2 1 2 1 | 7 3 1 2 | 49 24 | (-) 1200 | -0.003951 | | 2 1 2 1 | 6 4 1 2 | 48 25 | (-) 1153 | 0.003526 | | 2 1 2 1 | 3 5 1 2 | 45 26 | (+) 1016 | 0.004214 | | 2 1 2 1 | 3 5 1 2 | 45 26 | (-) 1016 | -0.004966 | | 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.003794 | | 2 1 2 1 | 2 6 1 2 | 44 27 | (+) 973 | 0.005372 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | 0.005677 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (-) 975 | 0.003698 | | 2 1 2 1 | 2 12 1 2 | 44 33 | (+) 979 | -0.003938 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.006256 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.013486 | | 3 1 3 1 | 5 2 1 1 | 57 2 | (-) 1598 | 0.003503 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | 0.004509 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | 0.007778 | | 3 1 3 1 | 2 4 1 1 | 54 4 | (+) 1435 | 0.004039 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (-) 1436 | 0.007713 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.006799 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.005469 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.010534 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | -0.010945 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.005866 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.007133 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | -0.004224 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (+) 1402 | 0.003515 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.003518 | | 3 1 3 1 | 2 3 1 2 | 54 24 | (-) 1455 | -0.005732 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | 0.004367 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.005927 | | 3 1 3 1 | 4 3 1 2 | 56 24 | (-) 1564 | 0.004672 | | 3 1 3 1 | 7 3 1 2 | 59 24 | (-) 1735 | -0.003951 | | 3 1 3 1 | 6 4 1 2 | 58 25 | (-) 1678 | -0.003526 | | 3 1 3 1 | 3 5 1 2 | 55 26 | (+) 1511 | 0.004214 | | 3 1 3 1 | 3 5 1 2 | 55 26 | (-) 1511 | -0.004966 | | 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.003794 | | 3 1 3 1 | 2 6 1 2 | 54 27 | (+) 1458 | 0.005372 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | 0.005677 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (-) 1460 | 0.003698 | | 3 1 3 1 | 2 12 1 2 | 54 33 | (+) 1464 | -0.003938 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | -0.009931 | | 2 2 2 2 | 4 1 1 1 | 46 43 | (-) 1078 | -0.003575 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.011049 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | -0.005788 | | 3 2 3 2 | 5 1 1 1 | 57 43 | (+) 1639 | -0.003506 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | 0.005788 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.006770 | | 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | 0.003718 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.006770 | | 3 2 3 2 | 1 5 1 1 | 53 47 | (+) 1425 | -0.003506 | | 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | 0.003718 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | -0.009931 | | 3 3 3 3 | 4 1 1 1 | 56 53 | (-) 1593 | -0.003575 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 1955 | -0.004401 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | 0.004536 | | 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | 0.003602 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.004713 | | 1 2 2 1 | 2 1 1 1 | 22 1 | (-) 2185 | 0.004122 | | 1 2 2 1 | 4 1 1 1 | 24 1 | (-) 2230 | -0.003893 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.009047 | | 1 2 2 1 | 3 2 1 1 | 23 2 | (-) 2208 | -0.003961 | | 1 2 2 1 | 4 2 1 1 | 24 2 | (-) 2231 | 0.012990 | | 1 2 2 1 | 2 1 1 2 | 22 11 | (-) 2195 | -0.003674 | | 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | 0.008555 | | 1 2 2 1 | 4 2 1 2 | 24 12 | (-) 2241 | -0.007672 | | 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | 0.004084 | | 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | 0.004700 | | 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | 0.007448 | | 4 2 3 1 | 1 1 1 1 | 42 1 | (-) 2815 | 0.003893 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | -0.004039 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.012990 | | 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | 0.007672 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | 0.007448 | | 1 1 2 2 | 4 2 1 1 | 24 22 | (-) 2251 | -0.006897 | | 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | 0.006897 | | 4 1 3 2 | 1 4 1 1 | 42 24 | (+) 2838 | -0.004276 | | 4 1 3 2 | 3 4 1 1 | 44 24 | (+) 2923 | -0.008445 | | 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | 0.008445 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 2990 | -0.004401 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | 0.004536 | | 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | 0.003602 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.004713 | | 4 3 2 1 | 1 1 1 1 | 21 1 | (-) 3199 | 0.003893 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | -0.004039 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.012990 | | 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | 0.007672 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | 0.007448 | | 1 3 3 1 | 2 1 1 1 | 26 1 | (-) 3314 | 0.004122 | | 1 3 3 1 | 4 1 1 1 | 28 1 | (-) 3367 | 0.003893 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.009047 | | 1 3 3 1 | 3 2 1 1 | 27 2 | (-) 3341 | -0.003961 | | 1 3 3 1 | 4 2 1 1 | 28 2 | (-) 3368 | -0.012990 | | 1 3 3 1 | 2 1 1 2 | 26 11 | (-) 3324 | -0.003674 | | 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | 0.008555 | | 1 3 3 1 | 4 2 1 2 | 28 12 | (-) 3378 | 0.007672 | | 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | 0.004084 | | 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | 0.004700 | | 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | -0.007448 | | 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | -0.006897 | | 1 1 3 3 | 4 2 1 1 | 28 26 | (-) 3392 | 0.006897 | | 3 4 2 1 | 6 1 1 2 | 14 5 | (-) 4119 | 0.003526 | | 2 4 3 1 | 6 1 1 2 | 24 5 | (-) 4304 | 0.003526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199236 Printed all double excitations greater than 0.003492 ******************************************************************************* -------------------------- 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 0.3902139644 10.6182621096 2 0.4872380091 13.2584206664 3 0.5883900546 16.0109078404 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.664383355092809 @@ 2 2 -459.567359310434540 @@ 2 3 -459.466207264924037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3837 % Double Excitation Contribution : 3.6163 % ||T1||/||T2|| : 5.1626 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 | | 0.971918 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.082281 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.059142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.196350 Printed all double excitations greater than 0.038033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6112 % Double Excitation Contribution : 3.3888 % ||T1||/||T2|| : 5.3394 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 | | 0.918857 | | 1 2 | 3 1 | 23 | | 0.269341 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.040842 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.056604 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.037627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196582 Printed all double excitations greater than 0.036817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9139 % Double Excitation Contribution : 4.0861 % ||T1||/||T2|| : 4.8449 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 | | -0.290660 | | 1 2 | 3 1 | 23 | | 0.922444 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.078027 | | 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.041282 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.047261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.195871 Printed all double excitations greater than 0.040428 ******************************************************************************* -------------------------- 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 0.3792988996 10.3212480886 2 0.4448739074 12.1056348182 3 0.5732014666 15.5976053386 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.675298419860269 @@ 2 2 -459.609723412142159 @@ 2 3 -459.481395852856394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9623 % Double Excitation Contribution (+/-): 0.2236 % / 0.8141 % ||T1||/||T2|| : 9.7657 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 | | 0.974908 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.035442 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.022368 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.029911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2563 % Double Excitation Contribution (+/-): 0.1242 % / 0.6195 % ||T1||/||T2|| : 11.5527 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 | | 0.888676 | | 1 2 | 3 1 | 23 | | 0.371998 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.022356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.199255 Printed all double excitations greater than 0.017248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9484 % Double Excitation Contribution (+/-): 0.1940 % / 0.8576 % ||T1||/||T2|| : 9.7003 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 | | -0.386977 | | 1 2 | 3 1 | 23 | | 0.900901 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.025639 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.022899 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.024234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.020509 ******************************************************************************* -------------------------- 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 0.3902139644 10.6182621096 2 0.4872380091 13.2584206664 3 0.5883900546 16.0109078404 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.664383355092809 @@ 3 2 -459.567359310434540 @@ 3 3 -459.466207264924094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3837 % Double Excitation Contribution : 3.6163 % ||T1||/||T2|| : 5.1626 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 | | 0.971918 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.059142 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.082281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.196350 Printed all double excitations greater than 0.038033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6112 % Double Excitation Contribution : 3.3888 % ||T1||/||T2|| : 5.3394 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 | | 0.918857 | | 1 3 | 3 1 | 27 | | 0.269341 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.037627 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.040842 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.056604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196582 Printed all double excitations greater than 0.036817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9139 % Double Excitation Contribution : 4.0861 % ||T1||/||T2|| : 4.8449 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 | | -0.290660 | | 1 3 | 3 1 | 27 | | 0.922444 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.041282 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.047261 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.078027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.195871 Printed all double excitations greater than 0.040428 ******************************************************************************* -------------------------- 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 0.3792988996 10.3212480886 2 0.4448739074 12.1056348181 3 0.5732014666 15.5976053386 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.675298419860326 @@ 3 2 -459.609723412142159 @@ 3 3 -459.481395852856394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9623 % Double Excitation Contribution (+/-): 0.2236 % / 0.8141 % ||T1||/||T2|| : 9.7657 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 | | 0.974908 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.029911 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.035442 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.022368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2563 % Double Excitation Contribution (+/-): 0.1242 % / 0.6195 % ||T1||/||T2|| : 11.5527 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 | | 0.888676 | | 1 3 | 3 1 | 27 | | 0.371998 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.022356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.199255 Printed all double excitations greater than 0.017248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9484 % Double Excitation Contribution (+/-): 0.1940 % / 0.8576 % ||T1||/||T2|| : 9.7003 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 | | -0.386977 | | 1 3 | 3 1 | 27 | | 0.900901 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.022899 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.024234 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.025639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.020509 ******************************************************************************* -------------------------- 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 0.6127219326 16.6730119206 2 0.6152231944 16.7410747180 3 0.6619406449 18.0123212128 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.441875386947174 @@ 4 2 -459.439374125089159 @@ 4 3 -459.392656674592558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2021 % Double Excitation Contribution : 3.7979 % ||T1||/||T2|| : 5.0329 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 | | 0.690344 | | 3 2 | 1 1 | 9 | | 0.690344 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.057905 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.047623 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.047623 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.057905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196165 Printed all double excitations greater than 0.038976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3864 % Double Excitation Contribution : 3.6136 % ||T1||/||T2|| : 5.1646 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 | | 0.687780 | | 3 2 | 1 1 | 9 | | -0.687780 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044748 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.044748 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.044748 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.044748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196353 Printed all double excitations greater than 0.038019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5340 % Double Excitation Contribution : 3.4660 % ||T1||/||T2|| : 5.2775 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 | | -0.688832 | | 3 2 | 2 1 | 10 | | 0.688833 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009715 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009715 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.009941 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.009941 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.014912 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.008656 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | 0.034355 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | 0.015497 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.012261 | | 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | -0.026323 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.014441 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009686 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.034355 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009686 | | 1 2 3 1 | 2 2 1 2 | 26 12 | 521 | 0.007912 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | 0.019307 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.026323 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.019307 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.034355 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.026323 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009686 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.019307 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.014912 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | -0.015497 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.008656 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.012261 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | 0.034355 | | 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | -0.026323 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.014441 | | 3 1 1 2 | 2 10 2 1 | 12 30 | 1317 | -0.007912 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009686 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | 0.019307 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | -0.008696 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.014159 | | 4 1 2 2 | 4 6 1 1 | 24 26 | 1149 | -0.008696 | | 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | -0.014159 | | 4 1 2 2 | 2 8 1 1 | 22 28 | 1237 | -0.008696 | | 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | -0.014159 | | 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.015794 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.015794 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | 0.008696 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.014159 | | 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.015794 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.015794 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 2141 | 0.007602 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.012168 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.017030 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.022925 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.014270 | | 4 1 1 1 | 4 21 2 1 | 8 21 | 2593 | 0.007602 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | 0.012168 | | 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | 0.012754 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.022028 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008447 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.022925 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.019964 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.023120 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.016827 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.017940 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.010279 | | 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | -0.007461 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.017940 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.022925 | | 2 1 3 1 | 4 4 1 1 | 22 4 | 2131 | -0.007602 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.019964 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.012168 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.012515 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.008765 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | -0.019964 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.010834 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.010576 | | 2 1 3 1 | 7 1 1 2 | 25 22 | 2638 | 0.007534 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.017940 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.011232 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.010428 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.012734 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.017940 | | 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.007793 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.011974 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.017030 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.012515 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.022925 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.014270 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.010834 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | 0.012168 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.016828 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.017940 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.010576 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.011232 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.010428 | | 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | -0.012754 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.012734 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.010279 | | 3 2 2 2 | 4 1 1 1 | 12 43 | 3213 | 0.007602 | | 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | 0.007461 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008447 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.008765 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.019964 | | 2 2 3 2 | 1 2 1 1 | 19 44 | 3248 | -0.007534 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.017940 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.023120 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.022028 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.017940 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.017940 | | 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.007793 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.011974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.196503 Printed all double excitations greater than 0.007447 ******************************************************************************* -------------------------- 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 0.5951140942 16.1938782662 2 0.6164493094 16.7744390048 3 0.6324332651 17.2093845625 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.459483225295742 @@ 4 2 -459.438148010075281 @@ 4 3 -459.422164054449354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1277 % Double Excitation Contribution (+/-): 0.1491 % / 0.7233 % ||T1||/||T2|| : 10.6599 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 | | 0.693216 | | 3 2 | 1 1 | 9 | | 0.693216 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.020701 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.020701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199126 Printed all double excitations greater than 0.018680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9064 % Double Excitation Contribution (+/-): 0.1606 % / 0.9330 % ||T1||/||T2|| : 9.5100 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 | | 0.698836 | | 3 2 | 1 1 | 9 | | -0.698836 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.027415 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.027415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198903 Printed all double excitations greater than 0.020915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2863 % Double Excitation Contribution (+/-): 0.1092 % / 0.6045 % ||T1||/||T2|| : 11.7947 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 | | 0.691472 | | 3 2 | 2 1 | 10 | | 0.691472 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.017174 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.017174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.016896 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 : -460.0545973195017950 Iter. 1: Coupled cluster CC3 energy : -460.0613783083666135 Iter. 2: Coupled cluster CC3 energy : -460.0617665013946862 Iter. 3: Coupled cluster CC3 energy : -460.0618385956532848 Iter. 4: Coupled cluster CC3 energy : -460.0618402369166233 Iter. 5: Coupled cluster CC3 energy : -460.0618397663506016 Iter. 6: Coupled cluster CC3 energy : -460.0618398612317606 Iter. 7: Coupled cluster CC3 energy : -460.0618398885734450 Iter. 8: Coupled cluster CC3 energy : -460.0618398854696238 CC3 energy converged to within 0.10D-07 is -460.061839885470 Final 2-norm of the CC vector function: 2.76108588D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.8315127071 Total RSTAR energy: -460.0545973195 Total CC3 energy: -460.0618398855 +--------------------------------------------+ ! 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= 0.653507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5694863684 15.4965123724 2 0.6107924657 16.6205084561 3 0.6515953847 17.7308123622 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.492353517087338 @@ 1 2 -459.451047419791905 @@ 1 3 -459.410244500781630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1906 % Double Excitation Contribution : 6.8094 % ||T1||/||T2|| : 3.6994 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 | | 0.952780 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.083181 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.070882 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.063649 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.070882 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.063649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.193071 Printed all double excitations greater than 0.052190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4061 % Double Excitation Contribution : 3.5939 % ||T1||/||T2|| : 5.1792 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 | | 0.691265 | | 3 3 | 1 1 | 53 | | -0.691265 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.056963 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.056963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196373 Printed all double excitations greater than 0.037915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5013 % Double Excitation Contribution : 5.4987 % ||T1||/||T2|| : 4.1456 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 | | 0.716678 | | 2 2 | 1 1 | 43 | | -0.377861 | | 2 2 | 2 1 | 44 | | -0.246899 | | 3 3 | 1 1 | 53 | | -0.377861 | | 3 3 | 2 1 | 54 | | -0.246899 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.051538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.194424 Printed all double excitations greater than 0.046899 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= 0.651595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569487 15.496525 2 0.610794 16.620544 3 0.651597 17.730846 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 -459.410243254442378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1906 % Double Excitation Contribution : 6.8094 % ||T1||/||T2|| : 3.6994 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 | | 0.952780 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.083181 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.070882 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.063649 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.070882 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.063649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.193071 Printed all double excitations greater than 0.052190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4061 % Double Excitation Contribution : 3.5939 % ||T1||/||T2|| : 5.1792 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 | | 0.691265 | | 3 3 | 1 1 | 53 | | -0.691265 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.056963 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.056963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196373 Printed all double excitations greater than 0.037915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5013 % Double Excitation Contribution : 5.4987 % ||T1||/||T2|| : 4.1456 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 | | 0.716678 | | 2 2 | 1 1 | 43 | | -0.377861 | | 2 2 | 2 1 | 44 | | -0.246898 | | 3 3 | 1 1 | 53 | | -0.377861 | | 3 3 | 2 1 | 54 | | -0.246898 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.051537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.194424 Printed all double excitations greater than 0.046899 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= 0.610794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569532 15.497749 2 0.610843 16.621889 Converged root to diff. -0.000049 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.450996685075268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2132 % Double Excitation Contribution : 6.7868 % ||T1||/||T2|| : 3.7060 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 | | 0.952901 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.083033 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.070670 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.063524 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.070670 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.063524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.193094 Printed all double excitations greater than 0.052103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4128 % Double Excitation Contribution : 3.5872 % ||T1||/||T2|| : 5.1843 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 | | 0.691289 | | 3 3 | 1 1 | 53 | | -0.691289 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.056894 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.056894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196380 Printed all double excitations greater than 0.037880 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.569532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569576 15.498955 Converged root to diff. -0.000044 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.492263766983172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2354 % Double Excitation Contribution : 6.7646 % ||T1||/||T2|| : 3.7125 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 | | 0.953017 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.082893 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.070476 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.063402 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.070476 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.063402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.193117 Printed all double excitations greater than 0.052018 -------------------------- 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= 0.587998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5495126431 14.9529996601 2 0.5738938273 15.6164454314 3 0.5874492550 15.9853073813 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.512327242352910 @@ 1 2 -459.487946058130831 @@ 1 3 -459.474390630482617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6658 % Double Excitation Contribution (+/-): 0.2897 % / 1.0445 % ||T1||/||T2|| : 8.5995 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 | | 0.776248 | | 1 1 | 2 2 | 23 | | -0.251685 | | 2 2 | 1 1 | 43 | | -0.356108 | | 3 3 | 1 1 | 53 | | -0.356108 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.027152 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.027870 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.025630 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.027870 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.025630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.023102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7192 % Double Excitation Contribution (+/-): 0.3175 % / 0.9633 % ||T1||/||T2|| : 8.7793 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 | | 0.544046 | | 2 2 | 1 1 | 43 | | 0.557963 | | 3 3 | 1 1 | 53 | | 0.557963 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.026845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.198715 Printed all double excitations greater than 0.022634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1438 % Double Excitation Contribution (+/-): 0.1724 % / 0.6838 % ||T1||/||T2|| : 10.7608 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 | | 0.415692 | | 1 1 | 3 2 | 24 | | 0.298865 | | 2 2 | 1 1 | 43 | | -0.224008 | | 2 2 | 2 1 | 44 | | 0.542503 | | 3 3 | 1 1 | 53 | | -0.224008 | | 3 3 | 2 1 | 54 | | 0.542503 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | 0.006364 | | 1 1 1 1 | 3 2 2 1 | 24 2 | (-) 278 | 0.004531 | | 1 1 1 1 | 5 2 2 1 | 26 2 | (-) 327 | 0.005863 | | 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.004281 | | 1 1 1 1 | 9 2 2 1 | 30 2 | (-) 437 | -0.003858 | | 1 1 1 1 | 5 3 2 1 | 26 3 | (-) 328 | 0.004183 | | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.006042 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.010625 | | 1 1 1 1 | 5 2 2 2 | 26 23 | (-) 348 | -0.004553 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | -0.006028 | | 1 1 1 1 | 8 3 2 2 | 29 24 | (-) 430 | -0.003818 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.006797 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.014627 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | 0.004849 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | 0.008360 | | 2 1 2 1 | 2 4 1 1 | 44 4 | (+) 950 | -0.004248 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (-) 951 | 0.008238 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.007649 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.006076 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.012003 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | -0.012096 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.006352 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.007454 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | -0.004265 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (+) 927 | 0.003898 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.003895 | | 2 1 2 1 | 2 3 1 2 | 44 24 | (-) 970 | -0.006296 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | 0.004639 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.006204 | | 2 1 2 1 | 4 3 1 2 | 46 24 | (-) 1059 | 0.004858 | | 2 1 2 1 | 7 3 1 2 | 49 24 | (-) 1200 | -0.003965 | | 2 1 2 1 | 3 5 1 2 | 45 26 | (+) 1016 | 0.004422 | | 2 1 2 1 | 3 5 1 2 | 45 26 | (-) 1016 | -0.005182 | | 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.004035 | | 2 1 2 1 | 2 6 1 2 | 44 27 | (+) 973 | 0.005728 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | 0.006004 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (-) 975 | 0.004006 | | 2 1 2 1 | 2 12 1 2 | 44 33 | (+) 979 | -0.004071 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.006797 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.014627 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | 0.004849 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | 0.008360 | | 3 1 3 1 | 2 4 1 1 | 54 4 | (+) 1435 | 0.004248 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (-) 1436 | 0.008238 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.007649 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.006076 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.012003 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | -0.012096 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.006352 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.007454 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | -0.004265 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (+) 1402 | 0.003898 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.003895 | | 3 1 3 1 | 2 3 1 2 | 54 24 | (-) 1455 | -0.006296 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | 0.004639 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.006204 | | 3 1 3 1 | 4 3 1 2 | 56 24 | (-) 1564 | 0.004858 | | 3 1 3 1 | 7 3 1 2 | 59 24 | (-) 1735 | -0.003965 | | 3 1 3 1 | 3 5 1 2 | 55 26 | (+) 1511 | 0.004422 | | 3 1 3 1 | 3 5 1 2 | 55 26 | (-) 1511 | -0.005182 | | 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.004035 | | 3 1 3 1 | 2 6 1 2 | 54 27 | (+) 1458 | 0.005728 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | 0.006004 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (-) 1460 | 0.004006 | | 3 1 3 1 | 2 12 1 2 | 54 33 | (+) 1464 | -0.004071 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | -0.010540 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.012277 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | -0.006339 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | 0.006339 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.007131 | | 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | 0.003762 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.007131 | | 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | 0.003762 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | -0.010540 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 1955 | -0.004504 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | 0.004660 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.004871 | | 1 2 2 1 | 2 1 1 1 | 22 1 | (-) 2185 | 0.004303 | | 1 2 2 1 | 4 1 1 1 | 24 1 | (-) 2230 | -0.004073 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.009663 | | 1 2 2 1 | 3 2 1 1 | 23 2 | (-) 2208 | -0.004284 | | 1 2 2 1 | 4 2 1 1 | 24 2 | (-) 2231 | 0.013614 | | 1 2 2 1 | 2 1 1 2 | 22 11 | (-) 2195 | -0.004112 | | 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | 0.009468 | | 1 2 2 1 | 4 2 1 2 | 24 12 | (-) 2241 | -0.008074 | | 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | 0.004299 | | 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | 0.004786 | | 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | 0.007481 | | 4 2 3 1 | 1 1 1 1 | 42 1 | (-) 2815 | 0.004073 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | -0.004248 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.013614 | | 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | 0.008074 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | 0.007481 | | 1 1 2 2 | 4 2 1 1 | 24 22 | (-) 2251 | -0.007963 | | 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | 0.007963 | | 4 1 3 2 | 1 4 1 1 | 42 24 | (+) 2838 | -0.004742 | | 4 1 3 2 | 3 4 1 1 | 44 24 | (+) 2923 | -0.008555 | | 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | 0.008555 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 2990 | -0.004504 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | 0.004660 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.004871 | | 4 3 2 1 | 1 1 1 1 | 21 1 | (-) 3199 | 0.004073 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | -0.004248 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.013614 | | 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | 0.008074 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | 0.007481 | | 1 3 3 1 | 2 1 1 1 | 26 1 | (-) 3314 | 0.004303 | | 1 3 3 1 | 4 1 1 1 | 28 1 | (-) 3367 | 0.004073 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.009663 | | 1 3 3 1 | 3 2 1 1 | 27 2 | (-) 3341 | -0.004284 | | 1 3 3 1 | 4 2 1 1 | 28 2 | (-) 3368 | -0.013614 | | 1 3 3 1 | 2 1 1 2 | 26 11 | (-) 3324 | -0.004112 | | 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | 0.009468 | | 1 3 3 1 | 4 2 1 2 | 28 12 | (-) 3378 | 0.008074 | | 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | 0.004299 | | 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | 0.004786 | | 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | -0.007481 | | 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | -0.007963 | | 1 1 3 3 | 4 2 1 1 | 28 26 | (-) 3392 | 0.007963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199142 Printed all double excitations greater than 0.003701 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= 0.587449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549512 14.952989 2 0.573894 15.616438 3 0.587449 15.985311 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.474390512667753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6658 % Double Excitation Contribution (+/-): 0.2897 % / 1.0445 % ||T1||/||T2|| : 8.5994 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 | | 0.776258 | | 1 1 | 2 2 | 23 | | -0.251683 | | 2 2 | 1 1 | 43 | | -0.356099 | | 3 3 | 1 1 | 53 | | -0.356099 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.027153 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.027870 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.025630 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.027870 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.025630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.023102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7192 % Double Excitation Contribution (+/-): 0.3175 % / 0.9633 % ||T1||/||T2|| : 8.7794 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 | | 0.544033 | | 2 2 | 1 1 | 43 | | 0.557969 | | 3 3 | 1 1 | 53 | | 0.557969 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.026845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.198715 Printed all double excitations greater than 0.022634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1438 % Double Excitation Contribution (+/-): 0.1724 % / 0.6838 % ||T1||/||T2|| : 10.7608 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 | | 0.415692 | | 1 1 | 3 2 | 24 | | 0.298865 | | 2 2 | 1 1 | 43 | | -0.224007 | | 2 2 | 2 1 | 44 | | 0.542503 | | 3 3 | 1 1 | 53 | | -0.224007 | | 3 3 | 2 1 | 54 | | 0.542503 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | 0.006364 | | 1 1 1 1 | 3 2 2 1 | 24 2 | (-) 278 | 0.004531 | | 1 1 1 1 | 5 2 2 1 | 26 2 | (-) 327 | 0.005864 | | 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.004281 | | 1 1 1 1 | 9 2 2 1 | 30 2 | (-) 437 | -0.003858 | | 1 1 1 1 | 5 3 2 1 | 26 3 | (-) 328 | 0.004183 | | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.006042 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.010625 | | 1 1 1 1 | 5 2 2 2 | 26 23 | (-) 348 | -0.004553 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | -0.006028 | | 1 1 1 1 | 8 3 2 2 | 29 24 | (-) 430 | -0.003818 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.006797 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.014627 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | 0.004849 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | 0.008360 | | 2 1 2 1 | 2 4 1 1 | 44 4 | (+) 950 | -0.004248 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (-) 951 | 0.008238 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.007648 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.006076 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.012003 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | -0.012096 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.006352 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.007454 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | -0.004265 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (+) 927 | 0.003898 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.003895 | | 2 1 2 1 | 2 3 1 2 | 44 24 | (-) 970 | -0.006296 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | 0.004639 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.006204 | | 2 1 2 1 | 4 3 1 2 | 46 24 | (-) 1059 | 0.004858 | | 2 1 2 1 | 7 3 1 2 | 49 24 | (-) 1200 | -0.003965 | | 2 1 2 1 | 3 5 1 2 | 45 26 | (+) 1016 | 0.004422 | | 2 1 2 1 | 3 5 1 2 | 45 26 | (-) 1016 | -0.005182 | | 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.004035 | | 2 1 2 1 | 2 6 1 2 | 44 27 | (+) 973 | 0.005728 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | 0.006004 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (-) 975 | 0.004006 | | 2 1 2 1 | 2 12 1 2 | 44 33 | (+) 979 | -0.004071 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.006797 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.014627 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | 0.004849 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | 0.008360 | | 3 1 3 1 | 2 4 1 1 | 54 4 | (+) 1435 | 0.004248 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (-) 1436 | 0.008238 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.007648 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.006076 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.012003 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | -0.012096 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.006352 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.007454 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | -0.004265 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (+) 1402 | 0.003898 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.003895 | | 3 1 3 1 | 2 3 1 2 | 54 24 | (-) 1455 | -0.006296 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | 0.004639 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.006204 | | 3 1 3 1 | 4 3 1 2 | 56 24 | (-) 1564 | 0.004858 | | 3 1 3 1 | 7 3 1 2 | 59 24 | (-) 1735 | -0.003965 | | 3 1 3 1 | 3 5 1 2 | 55 26 | (+) 1511 | 0.004422 | | 3 1 3 1 | 3 5 1 2 | 55 26 | (-) 1511 | -0.005182 | | 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.004035 | | 3 1 3 1 | 2 6 1 2 | 54 27 | (+) 1458 | 0.005728 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | 0.006004 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (-) 1460 | 0.004006 | | 3 1 3 1 | 2 12 1 2 | 54 33 | (+) 1464 | -0.004071 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | -0.010540 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.012277 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | -0.006339 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | 0.006339 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.007131 | | 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | 0.003762 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.007131 | | 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | 0.003762 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | -0.010540 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 1955 | -0.004504 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | 0.004660 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.004871 | | 1 2 2 1 | 2 1 1 1 | 22 1 | (-) 2185 | 0.004303 | | 1 2 2 1 | 4 1 1 1 | 24 1 | (-) 2230 | -0.004073 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.009663 | | 1 2 2 1 | 3 2 1 1 | 23 2 | (-) 2208 | -0.004284 | | 1 2 2 1 | 4 2 1 1 | 24 2 | (-) 2231 | 0.013614 | | 1 2 2 1 | 2 1 1 2 | 22 11 | (-) 2195 | -0.004112 | | 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | 0.009468 | | 1 2 2 1 | 4 2 1 2 | 24 12 | (-) 2241 | -0.008074 | | 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | 0.004299 | | 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | 0.004786 | | 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | 0.007481 | | 4 2 3 1 | 1 1 1 1 | 42 1 | (-) 2815 | 0.004073 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | -0.004248 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.013614 | | 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | 0.008074 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | 0.007481 | | 1 1 2 2 | 4 2 1 1 | 24 22 | (-) 2251 | -0.007963 | | 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | 0.007963 | | 4 1 3 2 | 1 4 1 1 | 42 24 | (+) 2838 | -0.004742 | | 4 1 3 2 | 3 4 1 1 | 44 24 | (+) 2923 | -0.008555 | | 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | 0.008555 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 2990 | -0.004504 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | 0.004660 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.004871 | | 4 3 2 1 | 1 1 1 1 | 21 1 | (-) 3199 | 0.004073 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | -0.004248 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.013614 | | 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | 0.008074 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | 0.007481 | | 1 3 3 1 | 2 1 1 1 | 26 1 | (-) 3314 | 0.004303 | | 1 3 3 1 | 4 1 1 1 | 28 1 | (-) 3367 | 0.004073 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.009663 | | 1 3 3 1 | 3 2 1 1 | 27 2 | (-) 3341 | -0.004284 | | 1 3 3 1 | 4 2 1 1 | 28 2 | (-) 3368 | -0.013614 | | 1 3 3 1 | 2 1 1 2 | 26 11 | (-) 3324 | -0.004112 | | 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | 0.009468 | | 1 3 3 1 | 4 2 1 2 | 28 12 | (-) 3378 | 0.008074 | | 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | 0.004299 | | 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | 0.004786 | | 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | -0.007481 | | 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | -0.007963 | | 1 1 3 3 | 4 2 1 1 | 28 26 | (-) 3392 | 0.007963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199142 Printed all double excitations greater than 0.003701 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= 0.573894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549503 14.952728 2 0.573886 15.616244 Converged root to diff. 0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.487953469947115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6652 % Double Excitation Contribution (+/-): 0.2897 % / 1.0450 % ||T1||/||T2|| : 8.5976 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 | | 0.776498 | | 1 1 | 2 2 | 23 | | -0.251654 | | 2 2 | 1 1 | 43 | | -0.355862 | | 3 3 | 1 1 | 53 | | -0.355862 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.027161 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.027879 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.025637 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.027879 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.025637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.023106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7198 % Double Excitation Contribution (+/-): 0.3175 % / 0.9628 % ||T1||/||T2|| : 8.7812 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 | | 0.543702 | | 2 2 | 1 1 | 43 | | 0.558114 | | 3 3 | 1 1 | 53 | | 0.558114 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.026852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.198716 Printed all double excitations greater than 0.022630 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.549503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549536 14.953635 Converged root to diff. -0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.512303875977921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6682 % Double Excitation Contribution (+/-): 0.2890 % / 1.0428 % ||T1||/||T2|| : 8.6073 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 | | 0.776549 | | 1 1 | 2 2 | 23 | | -0.251639 | | 2 2 | 1 1 | 43 | | -0.355839 | | 3 3 | 1 1 | 53 | | -0.355839 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.027123 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.027822 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.025603 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.027822 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.025603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.198664 Printed all double excitations greater than 0.023081 ******************************************************************************* -------------------------- 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= 0.588390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3881318571 10.5616050887 2 0.4857188927 13.2170834060 3 0.5862698242 15.9532134365 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.673708028332271 @@ 2 2 -459.576120992816811 @@ 2 3 -459.475570061288636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7411 % Double Excitation Contribution : 4.2589 % ||T1||/||T2|| : 4.7413 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 | | 0.968616 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.042651 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.091419 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.068583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195695 Printed all double excitations greater than 0.041274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2443 % Double Excitation Contribution : 3.7557 % ||T1||/||T2|| : 5.0622 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 | | 0.918112 | | 1 2 | 3 1 | 23 | | 0.266897 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.044853 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.040636 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.061534 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.039954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196208 Printed all double excitations greater than 0.038759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2942 % Double Excitation Contribution : 4.7058 % ||T1||/||T2|| : 4.5000 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 | | -0.287508 | | 1 2 | 3 1 | 23 | | 0.920058 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.084696 | | 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.045836 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.053060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.195238 Printed all double excitations greater than 0.043386 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= 0.586270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388133 10.561627 2 0.485721 13.217136 3 0.586271 15.953250 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 -459.475568710856180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7411 % Double Excitation Contribution : 4.2589 % ||T1||/||T2|| : 4.7413 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 | | 0.968616 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.042651 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.091419 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.068583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195695 Printed all double excitations greater than 0.041274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2443 % Double Excitation Contribution : 3.7557 % ||T1||/||T2|| : 5.0622 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 | | 0.918112 | | 1 2 | 3 1 | 23 | | 0.266895 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.044853 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.040636 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.061534 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.039954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196208 Printed all double excitations greater than 0.038759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2942 % Double Excitation Contribution : 4.7058 % ||T1||/||T2|| : 4.5000 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 | | -0.287504 | | 1 2 | 3 1 | 23 | | 0.920059 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.084696 | | 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.045836 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.053060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.195238 Printed all double excitations greater than 0.043386 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= 0.485721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388225 10.564132 2 0.485830 13.220095 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= 0.485830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388225 10.564130 2 0.485829 13.220093 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 -459.576010404278463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7681 % Double Excitation Contribution : 4.2319 % ||T1||/||T2|| : 4.7571 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 | | 0.968758 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.042433 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.090992 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.068148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195722 Printed all double excitations greater than 0.041143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2566 % Double Excitation Contribution : 3.7434 % ||T1||/||T2|| : 5.0709 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 | | 0.918188 | | 1 2 | 3 1 | 23 | | 0.266880 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.044703 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.040446 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.061349 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.039887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.196221 Printed all double excitations greater than 0.038695 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.388225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388312 10.566495 Converged root to diff. -0.000087 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.673528315302292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7916 % Double Excitation Contribution : 4.2084 % ||T1||/||T2|| : 4.7709 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 | | 0.968878 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.042249 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.090622 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.067765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195746 Printed all double excitations greater than 0.041029 ******************************************************************************* -------------------------- 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= 0.573201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3776237631 10.2756653056 2 0.4441495300 12.0859235074 3 0.5716174917 15.5545031867 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.684216122331748 @@ 2 2 -459.617690355474224 @@ 2 3 -459.490222393810825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7655 % Double Excitation Contribution (+/-): 0.2750 % / 0.9596 % ||T1||/||T2|| : 8.9444 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 | | 0.974103 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.039525 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.026393 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.034613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1749 % Double Excitation Contribution (+/-): 0.1396 % / 0.6855 % ||T1||/||T2|| : 10.9635 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 | | 0.889934 | | 1 2 | 3 1 | 23 | | 0.369105 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.018550 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.024443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7703 % Double Excitation Contribution (+/-): 0.2336 % / 0.9961 % ||T1||/||T2|| : 8.9622 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 | | -0.384869 | | 1 2 | 3 1 | 23 | | 0.900933 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.027924 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022452 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.025386 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.027160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022178 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= 0.571617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377623 10.275640 2 0.444150 12.085938 3 0.571617 15.554492 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 -459.490222811044760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7655 % Double Excitation Contribution (+/-): 0.2750 % / 0.9596 % ||T1||/||T2|| : 8.9444 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 | | 0.974103 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.039525 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.026393 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.034613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1749 % Double Excitation Contribution (+/-): 0.1396 % / 0.6855 % ||T1||/||T2|| : 10.9635 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 | | 0.889934 | | 1 2 | 3 1 | 23 | | 0.369104 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.018550 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.024443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7703 % Double Excitation Contribution (+/-): 0.2336 % / 0.9961 % ||T1||/||T2|| : 8.9622 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 | | -0.384867 | | 1 2 | 3 1 | 23 | | 0.900934 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.027924 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022452 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.025386 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.027160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022178 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= 0.444150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377724 10.278387 2 0.444258 12.088873 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= 0.444258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377724 10.278389 2 0.444258 12.088872 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 -459.617582015369237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7757 % Double Excitation Contribution (+/-): 0.2723 % / 0.9521 % ||T1||/||T2|| : 8.9820 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 | | 0.974158 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.039288 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.026151 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.034340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1780 % Double Excitation Contribution (+/-): 0.1389 % / 0.6831 % ||T1||/||T2|| : 10.9841 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 | | 0.889963 | | 1 2 | 3 1 | 23 | | 0.369093 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.018467 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.024361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018133 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.377724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377775 10.279783 Converged root to diff. -0.000051 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.684064806163008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7803 % Double Excitation Contribution (+/-): 0.2710 % / 0.9487 % ||T1||/||T2|| : 8.9992 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 | | 0.974184 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.039187 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.026052 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.034229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198777 Printed all double excitations greater than 0.022088 ******************************************************************************* -------------------------- 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= 0.588390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3881318571 10.5616050887 2 0.4857188927 13.2170834060 3 0.5862698242 15.9532134365 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.673708028332271 @@ 3 2 -459.576120992816811 @@ 3 3 -459.475570061288636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7411 % Double Excitation Contribution : 4.2589 % ||T1||/||T2|| : 4.7413 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 | | 0.968616 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.068583 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.091419 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.042651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195695 Printed all double excitations greater than 0.041274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2443 % Double Excitation Contribution : 3.7557 % ||T1||/||T2|| : 5.0622 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 | | 0.918112 | | 1 3 | 3 1 | 27 | | 0.266897 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.040636 | | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.039954 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.044853 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.061534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196208 Printed all double excitations greater than 0.038759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2942 % Double Excitation Contribution : 4.7058 % ||T1||/||T2|| : 4.5000 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 | | -0.287508 | | 1 3 | 3 1 | 27 | | 0.920058 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.045836 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.053060 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.084696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.195238 Printed all double excitations greater than 0.043386 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= 0.586270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388133 10.561627 2 0.485721 13.217136 3 0.586271 15.953250 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 -459.475568710856180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7411 % Double Excitation Contribution : 4.2589 % ||T1||/||T2|| : 4.7413 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 | | 0.968616 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.068583 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.091419 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.042651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195695 Printed all double excitations greater than 0.041274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2443 % Double Excitation Contribution : 3.7557 % ||T1||/||T2|| : 5.0622 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 | | 0.918112 | | 1 3 | 3 1 | 27 | | 0.266895 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.040636 | | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.039954 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.044853 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.061534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196208 Printed all double excitations greater than 0.038759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2942 % Double Excitation Contribution : 4.7058 % ||T1||/||T2|| : 4.5000 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 | | -0.287504 | | 1 3 | 3 1 | 27 | | 0.920059 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.045836 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.053060 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.084696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.195238 Printed all double excitations greater than 0.043386 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= 0.485721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388225 10.564132 2 0.485830 13.220095 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= 0.485830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388225 10.564130 2 0.485829 13.220093 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 -459.576010404278463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7681 % Double Excitation Contribution : 4.2319 % ||T1||/||T2|| : 4.7571 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 | | 0.968758 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.068148 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.090992 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.042433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195722 Printed all double excitations greater than 0.041143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2566 % Double Excitation Contribution : 3.7434 % ||T1||/||T2|| : 5.0709 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 | | 0.918188 | | 1 3 | 3 1 | 27 | | 0.266880 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.040446 | | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.039887 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.044703 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.061349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.196221 Printed all double excitations greater than 0.038695 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.388225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388312 10.566495 Converged root to diff. -0.000087 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.673528315302292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7916 % Double Excitation Contribution : 4.2084 % ||T1||/||T2|| : 4.7709 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 | | 0.968878 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.067765 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.090622 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.042249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195746 Printed all double excitations greater than 0.041029 ******************************************************************************* -------------------------- 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= 0.573201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3776237631 10.2756653056 2 0.4441495300 12.0859235074 3 0.5716174917 15.5545031867 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.684216122331748 @@ 3 2 -459.617690355474224 @@ 3 3 -459.490222393810825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7655 % Double Excitation Contribution (+/-): 0.2750 % / 0.9596 % ||T1||/||T2|| : 8.9444 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 | | 0.974103 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.034613 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.039525 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.026393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1749 % Double Excitation Contribution (+/-): 0.1396 % / 0.6855 % ||T1||/||T2|| : 10.9635 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 | | 0.889934 | | 1 3 | 3 1 | 27 | | 0.369105 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.018550 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.024443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7703 % Double Excitation Contribution (+/-): 0.2336 % / 0.9961 % ||T1||/||T2|| : 8.9622 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 | | -0.384869 | | 1 3 | 3 1 | 27 | | 0.900933 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.025386 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022452 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.027160 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.027924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022178 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= 0.571617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377623 10.275640 2 0.444150 12.085938 3 0.571617 15.554492 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 -459.490222811044760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7655 % Double Excitation Contribution (+/-): 0.2750 % / 0.9596 % ||T1||/||T2|| : 8.9444 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 | | 0.974103 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.034613 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.039525 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.026393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1749 % Double Excitation Contribution (+/-): 0.1396 % / 0.6855 % ||T1||/||T2|| : 10.9635 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 | | 0.889934 | | 1 3 | 3 1 | 27 | | 0.369104 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.018550 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.024443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7703 % Double Excitation Contribution (+/-): 0.2336 % / 0.9961 % ||T1||/||T2|| : 8.9622 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 | | -0.384867 | | 1 3 | 3 1 | 27 | | 0.900934 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.025386 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022452 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.027160 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.027924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022178 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= 0.444150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377724 10.278387 2 0.444258 12.088873 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= 0.444258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377724 10.278389 2 0.444258 12.088872 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 -459.617582015369237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7757 % Double Excitation Contribution (+/-): 0.2723 % / 0.9521 % ||T1||/||T2|| : 8.9820 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 | | 0.974158 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.034340 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.039288 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.026151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1780 % Double Excitation Contribution (+/-): 0.1389 % / 0.6831 % ||T1||/||T2|| : 10.9841 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 | | 0.889963 | | 1 3 | 3 1 | 27 | | 0.369093 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.018467 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.024361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018133 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.377724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377775 10.279783 Converged root to diff. -0.000051 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.684064806163008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7803 % Double Excitation Contribution (+/-): 0.2710 % / 0.9487 % ||T1||/||T2|| : 8.9992 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 | | 0.974184 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.034229 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.039187 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.026052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198777 Printed all double excitations greater than 0.022088 ******************************************************************************* -------------------------- 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= 0.661941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6107832460 16.6202575763 2 0.6134315575 16.6923217985 3 0.6612426056 17.9933265976 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.451056639455260 @@ 4 2 -459.448408327939148 @@ 4 3 -459.400597279847659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6393 % Double Excitation Contribution : 4.3607 % ||T1||/||T2|| : 4.6831 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 | | 0.688510 | | 3 2 | 1 1 | 9 | | 0.688510 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.061090 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052409 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052409 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.061090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195591 Printed all double excitations greater than 0.041765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8495 % Double Excitation Contribution : 4.1505 % ||T1||/||T2|| : 4.8056 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 | | 0.686259 | | 3 2 | 1 1 | 9 | | -0.686259 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049644 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049644 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049644 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195806 Printed all double excitations greater than 0.040745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2441 % Double Excitation Contribution : 3.7559 % ||T1||/||T2|| : 5.0621 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 | | -0.688187 | | 3 2 | 2 1 | 10 | | 0.688187 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009755 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009755 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.010171 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.010171 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.015879 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.009191 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | 0.035896 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | 0.016873 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.013261 | | 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | -0.027909 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.015054 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009864 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.035896 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009864 | | 1 2 3 1 | 2 2 1 2 | 26 12 | 521 | 0.008145 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | 0.019572 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.027909 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.019572 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.035896 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.027909 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009864 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.019572 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.015879 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | -0.016873 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.009191 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.013261 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | 0.035896 | | 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | -0.027909 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.015054 | | 3 1 1 2 | 2 10 2 1 | 12 30 | 1317 | -0.008145 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009864 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | 0.019572 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | -0.009396 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.015185 | | 4 1 2 2 | 4 6 1 1 | 24 26 | 1149 | -0.009396 | | 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | -0.015185 | | 4 1 2 2 | 2 8 1 1 | 22 28 | 1237 | -0.009396 | | 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | -0.015185 | | 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.016331 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.016331 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | 0.009396 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.015185 | | 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.016331 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.016331 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 2141 | 0.007760 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.012304 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.017635 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.024015 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.014995 | | 4 1 1 1 | 4 21 2 1 | 8 21 | 2593 | 0.007760 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | 0.012304 | | 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | 0.013459 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.023304 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008540 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.024015 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.021274 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.024530 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.017689 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.018033 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.010510 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.018033 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.024015 | | 2 1 3 1 | 4 4 1 1 | 22 4 | 2131 | -0.007760 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.021274 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.012304 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.013418 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.009277 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | -0.021274 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.011310 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.010708 | | 2 1 3 1 | 7 1 1 2 | 25 22 | 2638 | 0.007813 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.018033 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.011978 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.011051 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.013429 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.018033 | | 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.007907 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.012242 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.017635 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.013418 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.024015 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.014995 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.011310 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | 0.012304 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.017689 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.018033 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.010708 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.011978 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.011051 | | 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | -0.013459 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.013429 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.010510 | | 3 2 2 2 | 4 1 1 1 | 12 43 | 3213 | 0.007760 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008540 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.009277 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.021274 | | 2 2 3 2 | 1 2 1 1 | 19 44 | 3248 | -0.007813 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.018033 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.024530 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.023304 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.018033 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.018033 | | 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.007907 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.012242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196208 Printed all double excitations greater than 0.007752 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= 0.661243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610784 16.620274 2 0.613432 16.692335 3 0.661243 17.993342 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.400596710384093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6393 % Double Excitation Contribution : 4.3607 % ||T1||/||T2|| : 4.6831 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 | | 0.688510 | | 3 2 | 1 1 | 9 | | 0.688510 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.061090 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052409 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052409 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.061090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195591 Printed all double excitations greater than 0.041765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8495 % Double Excitation Contribution : 4.1505 % ||T1||/||T2|| : 4.8056 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 | | 0.686259 | | 3 2 | 1 1 | 9 | | -0.686259 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049644 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049644 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049644 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195806 Printed all double excitations greater than 0.040745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2441 % Double Excitation Contribution : 3.7559 % ||T1||/||T2|| : 5.0621 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 | | -0.688187 | | 3 2 | 2 1 | 10 | | 0.688187 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009755 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009755 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.010171 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.010171 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.015879 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.009191 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | 0.035896 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | 0.016873 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.013261 | | 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | -0.027909 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.015054 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009864 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.035896 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009864 | | 1 2 3 1 | 2 2 1 2 | 26 12 | 521 | 0.008145 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | 0.019572 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.027909 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.019572 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.035896 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.027909 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009864 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.019572 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.015879 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | -0.016873 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.009191 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.013261 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | 0.035896 | | 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | -0.027909 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.015054 | | 3 1 1 2 | 2 10 2 1 | 12 30 | 1317 | -0.008145 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009864 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | 0.019572 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | -0.009396 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.015185 | | 4 1 2 2 | 4 6 1 1 | 24 26 | 1149 | -0.009396 | | 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | -0.015185 | | 4 1 2 2 | 2 8 1 1 | 22 28 | 1237 | -0.009396 | | 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | -0.015185 | | 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.016331 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.016331 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | 0.009396 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.015185 | | 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.016331 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.016331 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 2141 | 0.007760 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.012304 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.017635 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.024015 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.014995 | | 4 1 1 1 | 4 21 2 1 | 8 21 | 2593 | 0.007760 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | 0.012304 | | 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | 0.013459 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.023304 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008540 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.024015 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.021274 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.024530 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.017689 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.018033 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.010510 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.018033 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.024015 | | 2 1 3 1 | 4 4 1 1 | 22 4 | 2131 | -0.007760 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.021274 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.012304 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.013418 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.009277 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | -0.021274 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.011310 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.010708 | | 2 1 3 1 | 7 1 1 2 | 25 22 | 2638 | 0.007813 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.018033 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.011978 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.011051 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.013429 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.018033 | | 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.007907 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.012242 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.017635 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.013418 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.024015 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.014995 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.011310 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | 0.012304 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.017689 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.018033 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.010708 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.011978 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.011051 | | 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | -0.013459 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.013429 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.010510 | | 3 2 2 2 | 4 1 1 1 | 12 43 | 3213 | 0.007760 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008540 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.009277 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.021274 | | 2 2 3 2 | 1 2 1 1 | 19 44 | 3248 | -0.007813 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.018033 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.024530 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.023304 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.018033 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.018033 | | 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.007907 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.012242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196208 Printed all double excitations greater than 0.007752 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= 0.613432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610838 16.621758 2 0.613479 16.693614 Converged root to diff. -0.000047 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.448360853316331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6501 % Double Excitation Contribution : 4.3499 % ||T1||/||T2|| : 4.6892 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 | | 0.688549 | | 3 2 | 1 1 | 9 | | 0.688549 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.061016 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052312 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052312 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.061016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195602 Printed all double excitations greater than 0.041713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8580 % Double Excitation Contribution : 4.1420 % ||T1||/||T2|| : 4.8107 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 | | 0.686291 | | 3 2 | 1 1 | 9 | | -0.686291 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049568 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049568 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049568 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195814 Printed all double excitations greater than 0.040704 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.610838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610841 16.621819 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.450999267018517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6501 % Double Excitation Contribution : 4.3499 % ||T1||/||T2|| : 4.6892 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 | | 0.688549 | | 3 2 | 1 1 | 9 | | 0.688549 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.061016 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052312 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052312 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.061016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195602 Printed all double excitations greater than 0.041713 ******************************************************************************* -------------------------- 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= 0.632433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5936537282 16.1541396844 2 0.6149531499 16.7337264330 3 0.6322224700 17.2036485370 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.468186157317064 @@ 4 2 -459.446886735573230 @@ 4 3 -459.429617415481630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9955 % Double Excitation Contribution (+/-): 0.1712 % / 0.8333 % ||T1||/||T2|| : 9.9274 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 | | 0.693443 | | 3 2 | 1 1 | 9 | | 0.693443 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.023123 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.023123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7260 % Double Excitation Contribution (+/-): 0.1915 % / 1.0825 % ||T1||/||T2|| : 8.8031 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 | | 0.698467 | | 3 2 | 1 1 | 9 | | -0.698467 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.029170 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.029170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2209 % Double Excitation Contribution (+/-): 0.1212 % / 0.6579 % ||T1||/||T2|| : 11.2850 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 | | 0.692231 | | 3 2 | 2 1 | 10 | | 0.692231 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.017973 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.017973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.017653 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= 0.632222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593654 16.154140 2 0.614953 16.733727 3 0.632223 17.203651 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 -459.429617333431906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9955 % Double Excitation Contribution (+/-): 0.1712 % / 0.8333 % ||T1||/||T2|| : 9.9274 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 | | 0.693443 | | 3 2 | 1 1 | 9 | | 0.693443 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.023123 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.023123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7260 % Double Excitation Contribution (+/-): 0.1915 % / 1.0825 % ||T1||/||T2|| : 8.8031 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 | | 0.698467 | | 3 2 | 1 1 | 9 | | -0.698467 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.029170 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.029170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2209 % Double Excitation Contribution (+/-): 0.1212 % / 0.6579 % ||T1||/||T2|| : 11.2850 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 | | 0.692231 | | 3 2 | 2 1 | 10 | | 0.692231 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.017973 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.017973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.017653 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= 0.614953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593655 16.154186 2 0.614954 16.733749 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.446885895107073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9955 % Double Excitation Contribution (+/-): 0.1712 % / 0.8333 % ||T1||/||T2|| : 9.9274 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 | | 0.693443 | | 3 2 | 1 1 | 9 | | 0.693443 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.023123 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.023123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7260 % Double Excitation Contribution (+/-): 0.1915 % / 1.0825 % ||T1||/||T2|| : 8.8031 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 | | 0.698467 | | 3 2 | 1 1 | 9 | | -0.698467 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.029170 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.029170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022574 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.593655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593688 16.155077 Converged root to diff. -0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.468151718577872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9972 % Double Excitation Contribution (+/-): 0.1709 % / 0.8319 % ||T1||/||T2|| : 9.9356 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 | | 0.693450 | | 3 2 | 1 1 | 9 | | 0.693450 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.023093 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.023093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020028 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.8315127071 Total MP2 energy: -460.0347848922 Total CC2 energy: -460.0352455243 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5790576 | 15.75696 | 127088.455 | 96.25 | | ^1A1 | 2 | 0.6177682 | 16.81033 | 135584.442 | 98.00 | | ^1A1 | 3 | 0.6618129 | 18.00884 | 145251.136 | 97.27 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5547043 | 15.09427 | 121743.516 | 99.30 | | ^3A1 | 2 | 0.5796149 | 15.77213 | 127210.776 | 99.13 | | ^3A1 | 3 | 0.5917242 | 16.10163 | 129868.449 | 99.50 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3920326 | 10.66775 | 86041.215 | 97.22 | | ^1B1 | 2 | 0.4916133 | 13.37748 | 107896.655 | 97.79 | | ^1B1 | 3 | 0.5938211 | 16.15869 | 130328.669 | 97.30 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3809624 | 10.36651 | 83611.572 | 99.15 | | ^3B1 | 2 | 0.4477387 | 12.18359 | 98267.276 | 99.48 | | ^3B1 | 3 | 0.5773465 | 15.71040 | 126712.908 | 99.24 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3920326 | 10.66775 | 86041.215 | 97.22 | | ^1B2 | 2 | 0.4916133 | 13.37748 | 107896.655 | 97.79 | | ^1B2 | 3 | 0.5938211 | 16.15869 | 130328.669 | 97.30 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3809624 | 10.36651 | 83611.572 | 99.15 | | ^3B2 | 2 | 0.4477387 | 12.18359 | 98267.276 | 99.48 | | ^3B2 | 3 | 0.5773465 | 15.71040 | 126712.908 | 99.24 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6177683 | 16.81033 | 135584.464 | 97.58 | | ^1A2 | 2 | 0.6205465 | 16.88593 | 136194.217 | 97.71 | | ^1A2 | 3 | 0.6693374 | 18.21360 | 146902.579 | 97.96 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5982585 | 16.27944 | 131302.570 | 99.38 | | ^3A2 | 2 | 0.6223521 | 16.93506 | 136590.503 | 99.28 | | ^3A2 | 3 | 0.6364795 | 17.31949 | 139691.109 | 99.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.4561879118 2 ^1A1 -459.4174773435 3 ^1A1 -459.3734326462 1 ^3A1 -459.4805412449 2 ^3A1 -459.4556305744 3 ^3A1 -459.4435213267 1 ^1B1 -459.6432129002 2 ^1B1 -459.5436321857 3 ^1B1 -459.4414244098 1 ^3B1 -459.6542831693 2 ^3B1 -459.5875068653 3 ^3B1 -459.4578990285 1 ^1B2 -459.6432129002 2 ^1B2 -459.5436321857 3 ^1B2 -459.4414244098 1 ^3B2 -459.6542831693 2 ^3B2 -459.5875068653 3 ^3B2 -459.4578990285 1 ^1A2 -459.4174772478 2 ^1A2 -459.4146990076 3 ^1A2 -459.3659081175 1 ^3A2 -459.4369869894 2 ^3A2 -459.4128933938 3 ^3A2 -459.3987659954 Total SCF energy: -459.8315127071 Total RSTAR energy: -460.0352455243 Total CCSD energy: -460.0545973195 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5722196 | 15.57089 | 125587.690 | 94.48 | | ^1A1 | 2 | 0.6127219 | 16.67301 | 134476.917 | 96.86 | | ^1A1 | 3 | 0.6535066 | 17.78282 | 143428.113 | 95.29 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5509172 | 14.99122 | 120912.337 | 98.92 | | ^3A1 | 2 | 0.5752758 | 15.65405 | 126258.434 | 98.90 | | ^3A1 | 3 | 0.5879984 | 16.00025 | 129050.730 | 99.24 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3902140 | 10.61826 | 85642.065 | 96.38 | | ^1B1 | 2 | 0.4872380 | 13.25842 | 106936.381 | 96.61 | | ^1B1 | 3 | 0.5883901 | 16.01091 | 129136.689 | 95.91 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3792989 | 10.32125 | 83246.485 | 98.96 | | ^3B1 | 2 | 0.4448739 | 12.10563 | 97638.536 | 99.26 | | ^3B1 | 3 | 0.5732015 | 15.59761 | 125803.179 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3902140 | 10.61826 | 85642.065 | 96.38 | | ^1B2 | 2 | 0.4872380 | 13.25842 | 106936.381 | 96.61 | | ^1B2 | 3 | 0.5883901 | 16.01091 | 129136.689 | 95.91 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3792989 | 10.32125 | 83246.485 | 98.96 | | ^3B2 | 2 | 0.4448739 | 12.10563 | 97638.536 | 99.26 | | ^3B2 | 3 | 0.5732015 | 15.59761 | 125803.179 | 98.95 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6127219 | 16.67301 | 134476.919 | 96.20 | | ^1A2 | 2 | 0.6152232 | 16.74107 | 135025.883 | 96.39 | | ^1A2 | 3 | 0.6619406 | 18.01232 | 145279.178 | 96.53 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5951141 | 16.19388 | 130612.445 | 99.13 | | ^3A2 | 2 | 0.6164493 | 16.77444 | 135294.984 | 98.91 | | ^3A2 | 3 | 0.6324333 | 17.20938 | 138803.056 | 99.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.4823776965 2 ^1A1 -459.4418753966 3 ^1A1 -459.4010907465 1 ^3A1 -459.5036801693 2 ^3A1 -459.4793215585 3 ^3A1 -459.4665989253 1 ^1B1 -459.6643833551 2 ^1B1 -459.5673593104 3 ^1B1 -459.4662072649 1 ^3B1 -459.6752984199 2 ^3B1 -459.6097234121 3 ^3B1 -459.4813958529 1 ^1B2 -459.6643833551 2 ^1B2 -459.5673593104 3 ^1B2 -459.4662072649 1 ^3B2 -459.6752984199 2 ^3B2 -459.6097234121 3 ^3B2 -459.4813958529 1 ^1A2 -459.4418753869 2 ^1A2 -459.4393741251 3 ^1A2 -459.3926566746 1 ^3A2 -459.4594832253 2 ^3A2 -459.4381480101 3 ^3A2 -459.4221640544 Total SCF energy: -459.8315127071 Total RSTAR energy: -460.0545973195 Total CC3 energy: -460.0618398855 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5695761 | 15.49895 | 125007.507 | 93.24 | | ^1A1 | 2 | 0.6108432 | 16.62189 | 134064.585 | 96.41 | | ^1A1 | 3 | 0.6515966 | 17.73085 | 143008.929 | 94.50 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5495360 | 14.95364 | 120609.212 | 98.67 | | ^3A1 | 2 | 0.5738864 | 15.61624 | 125953.508 | 98.72 | | ^3A1 | 3 | 0.5874494 | 15.98531 | 128930.233 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3883116 | 10.56650 | 85224.538 | 95.79 | | ^1B1 | 2 | 0.4858295 | 13.22009 | 106627.245 | 96.26 | | ^1B1 | 3 | 0.5862712 | 15.95325 | 128671.649 | 95.29 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3777751 | 10.27978 | 82912.046 | 98.78 | | ^3B1 | 2 | 0.4442579 | 12.08887 | 97503.331 | 99.18 | | ^3B1 | 3 | 0.5716171 | 15.55449 | 125455.446 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3883116 | 10.56650 | 85224.538 | 95.79 | | ^1B2 | 2 | 0.4858295 | 13.22009 | 106627.245 | 96.26 | | ^1B2 | 3 | 0.5862712 | 15.95325 | 128671.649 | 95.29 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3777751 | 10.27978 | 82912.046 | 98.78 | | ^3B2 | 2 | 0.4442579 | 12.08887 | 97503.331 | 99.18 | | ^3B2 | 3 | 0.5716171 | 15.55449 | 125455.446 | 98.77 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6108406 | 16.62182 | 134064.018 | 95.65 | | ^1A2 | 2 | 0.6134790 | 16.69361 | 134643.083 | 95.86 | | ^1A2 | 3 | 0.6612432 | 17.99334 | 145126.101 | 96.24 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5936882 | 16.15508 | 130299.490 | 99.00 | | ^3A2 | 2 | 0.6149540 | 16.73375 | 134966.799 | 98.73 | | ^3A2 | 3 | 0.6322226 | 17.20365 | 138756.810 | 99.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.4922637670 2 ^1A1 -459.4509966851 3 ^1A1 -459.4102432544 1 ^3A1 -459.5123038760 2 ^3A1 -459.4879534699 3 ^3A1 -459.4743905127 1 ^1B1 -459.6735283153 2 ^1B1 -459.5760104043 3 ^1B1 -459.4755687109 1 ^3B1 -459.6840648062 2 ^3B1 -459.6175820154 3 ^3B1 -459.4902228110 1 ^1B2 -459.6735283153 2 ^1B2 -459.5760104043 3 ^1B2 -459.4755687109 1 ^3B2 -459.6840648062 2 ^3B2 -459.6175820154 3 ^3B2 -459.4902228110 1 ^1A2 -459.4509992670 2 ^1A2 -459.4483608533 3 ^1A2 -459.4005967104 1 ^3A2 -459.4681517186 2 ^3A2 -459.4468858951 3 ^3A2 -459.4296173334 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 793.182 217.972 Date and time (Linux) : Thu Jan 16 08:34:09 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 14 seconds Total wall time used in DALTON: 3 minutes 38 seconds Date and time (Linux) : Thu Jan 16 08:34:09 2020 Host name : nazare094.cluster