************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Thu Jan 16 09:30:53 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.400 ******************************************************************* *********** 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 0.06723189 Isotope 1 1 : 0.00000000 0.00000000 -2.33276811 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 17 15 [5s2p1d|3s2p1d] Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 81 54 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.3327681116 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0672318884 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.580048 0.000000 1.000000 0.000000 IC 1.580048 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 319850.47 MHz ( 10.669063 cm-1) @ Nuclear repulsion energy : 7.083333333333 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -1.18982601 -3.02423587 -10.08776500 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 0.58 seconds Total CPU time used in HERMIT: 0.63 seconds Total wall time used in HERMIT: 0.23 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 -104.884348 -10.688110 -8.072904 -2.491484 -0.694605 -0.282172 -0.222224 -0.121294 -0.019006 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 09:30:54 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -460.013813068 1.36D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003486 @ MULPOP H 0.15; Cl -0.15; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.100406680 2.76D-01 -8.66D-02 5 2 2 0 Virial theorem: -V/T = 1.999329 @ MULPOP H 0.14; Cl -0.14; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.106366535 7.60D-02 -5.96D-03 5 2 2 0 Virial theorem: -V/T = 2.000310 @ MULPOP H 0.13; Cl -0.13; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.107004545 2.03D-02 -6.38D-04 5 2 2 0 Virial theorem: -V/T = 2.000043 @ MULPOP H 0.14; Cl -0.14; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.107082119 3.98D-03 -7.76D-05 5 2 2 0 Virial theorem: -V/T = 2.000069 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 6 -460.107084945 9.88D-04 -2.83D-06 5 2 2 0 Virial theorem: -V/T = 2.000070 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 7 -460.107085071 2.26D-04 -1.26D-07 5 2 2 0 Virial theorem: -V/T = 2.000073 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 8 -460.107085080 4.44D-05 -8.82D-09 5 2 2 0 Virial theorem: -V/T = 2.000072 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 9 -460.107085080 3.41D-06 -2.68D-10 5 2 2 0 Virial theorem: -V/T = 2.000072 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 10 -460.107085080 5.24D-07 -7.96D-13 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.107085080485 5.24D-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 -104.84963807 -10.57367529 -8.04085211 -1.11692183 -0.62503380 0.12187829 0.31089472 0.37989552 0.55251015 0.65787051 0.91247405 1.43930393 1.49867053 1.72972575 2.05412229 2.23615896 2.30583111 2.33781055 3.16765783 3.58337196 4.16080129 4.56508392 4.93988830 5.02947373 6.38579950 2 B1 -8.03863585 -0.47590532 0.43295285 0.56556763 1.07819274 1.73168588 2.19368885 2.40748087 2.59504929 3.94697528 4.30342065 4.47244078 3 B2 -8.03863585 -0.47590532 0.43295285 0.56556763 1.07819274 1.73168588 2.19368885 2.40748087 2.59504929 3.94697528 4.30342065 4.47244078 4 A2 0.65787051 2.23615896 2.33781055 3.58337196 E(LUMO) : 0.12187829 au (symmetry 1) - E(HOMO) : -0.47590532 au (symmetry 2) ------------------------------------------ gap : 0.59778362 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.113 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.107085080485 @ Nuclear repulsion: 7.083333333333 @ Electronic energy: -467.190418413818 @ Final gradient norm: 0.000000524165 Date and time (Linux) : Thu Jan 16 09:30:54 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0000 0.0014 0.0018 -0.3733 0.6398 -0.4049 0.0236 2 H :s 0.0000 -0.0010 -0.0022 0.0904 -0.0400 0.2062 -1.6008 3 H :s -0.0000 -0.0001 -0.0006 0.1278 -0.1692 -1.8463 0.7832 4 H :pz 0.0000 0.0000 -0.0000 -0.0118 0.0128 0.0134 -0.0131 5 H :pz 0.0000 -0.0003 -0.0008 -0.0176 0.0271 -0.0842 0.0561 6 H :dxx 0.0000 0.0000 0.0000 -0.0005 -0.0019 -0.0138 0.0684 7 H :dyy 0.0000 0.0000 0.0000 -0.0005 -0.0019 -0.0138 0.0684 8 H :dzz 0.0000 -0.0001 -0.0002 -0.0033 0.0017 -0.0272 0.0644 9 Cl :s -1.0000 -0.0007 -0.0001 0.0017 0.0004 -0.0156 -0.0058 10 Cl :s 0.0001 0.9949 -0.0038 0.0183 -0.0045 -0.0916 -0.0205 11 Cl :s 0.0004 -0.0105 0.0033 -0.8917 -0.2994 0.0923 0.0272 12 Cl :s -0.0000 0.0049 0.0008 -0.0050 0.0086 -0.1676 -0.1942 13 Cl :s -0.0002 -0.0028 -0.0008 0.0224 -0.1670 1.8901 0.9556 14 Cl :pz 0.0000 -0.0045 -1.0066 -0.0160 0.0362 0.1513 0.2228 15 Cl :pz -0.0001 -0.0027 -0.0251 0.0618 -0.6766 0.1370 0.6174 16 Cl :pz -0.0000 0.0003 0.0088 0.0131 -0.0353 -0.2271 -0.3262 17 Cl :pz 0.0000 0.0013 0.0112 -0.0133 0.0531 -1.0673 -1.0834 18 Cl :dxx -0.0001 0.0010 -0.0005 0.0009 -0.0097 -0.0105 0.0018 19 Cl :dyy -0.0001 0.0010 -0.0005 0.0009 -0.0097 -0.0105 0.0018 20 Cl :dzz -0.0001 0.0016 0.0000 -0.0127 0.0266 -0.0351 -0.1004 21 Cl :dxx -0.0000 0.0021 -0.0002 -0.0016 -0.0004 -0.1449 -0.0967 22 Cl :dyy -0.0000 0.0021 -0.0002 -0.0016 -0.0004 -0.1449 -0.0967 23 Cl :dzz -0.0000 0.0019 0.0003 -0.0086 0.0300 -0.1199 -0.2509 24 Cl :fxxz 0.0000 0.0002 0.0020 -0.0007 0.0011 -0.0255 -0.0435 25 Cl :fyyz 0.0000 0.0002 0.0020 -0.0007 0.0011 -0.0255 -0.0435 26 Cl :fzzz 0.0000 0.0001 0.0017 0.0029 -0.0064 -0.0355 -0.0321 Orbital 8 9 10 11 12 13 14 1 H :s -0.0729 -0.4334 -0.0000 -0.6880 1.3973 1.6695 4.5907 2 H :s 0.1967 0.2939 -0.0000 1.9699 2.0288 0.2580 -5.8423 3 H :s -0.6331 2.6962 -0.0000 -0.0043 -0.0196 0.9032 -1.9180 4 H :pz -0.0090 0.0078 -0.0000 0.0437 -0.0449 -0.0522 0.1043 5 H :pz 0.1217 0.5554 -0.0000 -0.5160 2.3932 1.7935 -1.2147 6 H :dxx -0.0017 -0.0087 -0.0043 -0.0743 0.0519 0.0791 0.3174 7 H :dyy -0.0017 -0.0087 0.0043 -0.0743 0.0519 0.0791 0.3174 8 H :dzz -0.0047 0.0644 -0.0000 -0.0530 0.1751 0.1498 0.2596 9 Cl :s -0.0246 0.0495 0.0000 0.0110 0.0989 -0.1713 0.0556 10 Cl :s -0.0784 0.2838 0.0000 0.0375 0.9002 -1.4434 0.4311 11 Cl :s -0.3791 0.7936 0.0000 0.0014 2.5483 -3.9685 1.0367 12 Cl :s -1.3482 1.1843 -0.0000 0.4802 -1.7596 2.1044 -0.4218 13 Cl :s 6.0198 -7.2231 0.0000 -2.1367 1.9690 -5.9208 1.8935 14 Cl :pz -0.5052 -0.8803 -0.0000 -0.4774 0.9433 1.0115 1.9259 15 Cl :pz -2.1309 -3.6393 -0.0000 -1.6034 3.7657 3.6538 5.9997 16 Cl :pz 0.7131 1.2515 0.0000 0.6754 -1.0420 -1.3042 -3.1915 17 Cl :pz 1.2797 3.6988 -0.0000 1.4666 -0.5134 -0.3438 -3.5142 18 Cl :dxx -0.2107 0.1684 -0.0816 0.1298 -0.3340 0.3805 -0.1273 19 Cl :dyy -0.2107 0.1684 0.0816 0.1298 -0.3340 0.3805 -0.1273 20 Cl :dzz -0.2195 0.1528 -0.0000 -0.0327 -0.2933 0.3601 0.0444 21 Cl :dxx -0.9751 0.9752 -0.4464 0.6175 -1.0086 1.7278 -0.3161 22 Cl :dyy -0.9751 0.9752 0.4464 0.6175 -1.0086 1.7278 -0.3161 23 Cl :dzz -1.0695 0.6568 -0.0000 -0.1364 -2.4716 0.7429 -0.0799 24 Cl :fxxz 0.0810 0.1303 0.0039 0.0780 -0.0262 -0.0932 -0.3451 25 Cl :fyyz 0.0810 0.1303 -0.0039 0.0780 -0.0262 -0.0932 -0.3451 26 Cl :fzzz 0.0848 0.1802 -0.0000 0.0668 0.0477 -0.0602 -0.5050 Orbital 15 1 H :s -4.6612 2 H :s 9.3412 3 H :s 0.9224 4 H :pz -0.0658 5 H :pz 2.9394 6 H :dxx -0.3081 7 H :dyy -0.3081 8 H :dzz -0.3289 9 Cl :s -0.0522 10 Cl :s -0.3250 11 Cl :s -0.5601 12 Cl :s -0.9328 13 Cl :s 1.7406 14 Cl :pz 5.5528 15 Cl :pz 18.3882 16 Cl :pz -7.9995 17 Cl :pz -6.7801 18 Cl :dxx -0.0526 19 Cl :dyy -0.0526 20 Cl :dzz -0.1853 21 Cl :dxx -0.5134 22 Cl :dyy -0.5134 23 Cl :dzz -1.9345 24 Cl :fxxz -0.7604 25 Cl :fyyz -0.7604 26 Cl :fzzz -0.7828 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0000 0.0059 -0.0054 0.0350 -0.1003 0.0041 0.1122 2 H :px -0.0000 0.0250 0.0093 -0.4818 1.3140 -0.1199 0.0942 3 H :dxz -0.0001 0.0034 -0.0010 0.0033 0.0211 -0.0176 0.1582 4 Cl :px 1.0058 -0.0105 1.2897 0.0458 -0.0852 3.8939 -0.0201 5 Cl :px 0.0181 0.9363 5.0676 0.2178 -0.3750 12.3042 -0.1020 6 Cl :px -0.0084 0.0146 -1.8073 -0.0624 0.1129 -6.0101 0.0250 7 Cl :px -0.0086 0.0412 -3.4000 0.0790 -0.2630 -5.4041 0.0181 8 Cl :dxz -0.0005 -0.0056 -0.0053 0.1541 0.1149 0.0046 -1.0924 9 Cl :dxz 0.0002 -0.0110 0.0082 0.6074 0.9026 -0.0695 0.8968 10 Cl :fxxx -0.0014 0.0008 -0.2018 -0.0078 0.0075 -0.7105 -0.0544 11 Cl :fxyy -0.0014 0.0008 -0.2018 -0.0078 0.0075 -0.7105 -0.0544 12 Cl :fxzz -0.0013 0.0055 -0.1991 -0.0035 0.0082 -0.7249 0.2113 Orbital 8 9 10 11 12 1 H :px 0.0000 0.1465 -1.2823 -0.1318 0.0760 2 H :px -0.0000 -0.6796 0.8054 0.5619 0.5490 3 H :dxz 0.0000 0.0864 0.0639 0.7468 1.0518 4 Cl :px -0.0000 0.1920 0.4155 -2.5935 1.4784 5 Cl :px -0.0000 0.5852 1.6432 -10.5782 6.3469 6 Cl :px 0.0000 -0.3020 -0.5680 3.3241 -1.7881 7 Cl :px 0.0000 -0.0487 -0.8393 4.1807 -2.6403 8 Cl :dxz -0.0000 0.6132 -0.0647 0.0621 0.1188 9 Cl :dxz 0.0000 -0.7267 0.1462 0.4095 0.4954 10 Cl :fxxx -0.2041 -0.1708 -0.1665 0.9310 -0.5227 11 Cl :fxyy 0.6124 -0.1708 -0.1665 0.9310 -0.5227 12 Cl :fxzz -0.0000 0.5542 -0.0112 0.5651 -1.0282 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0000 0.0059 -0.0054 0.0350 -0.1003 0.0041 0.1122 2 H :py -0.0000 0.0250 0.0093 -0.4818 1.3140 -0.1199 0.0942 3 H :dyz -0.0001 0.0034 -0.0010 0.0033 0.0211 -0.0176 0.1582 4 Cl :py 1.0058 -0.0105 1.2897 0.0458 -0.0852 3.8939 -0.0201 5 Cl :py 0.0181 0.9363 5.0676 0.2178 -0.3750 12.3042 -0.1020 6 Cl :py -0.0084 0.0146 -1.8073 -0.0624 0.1129 -6.0101 0.0250 7 Cl :py -0.0086 0.0412 -3.4000 0.0790 -0.2630 -5.4041 0.0181 8 Cl :dyz -0.0005 -0.0056 -0.0053 0.1541 0.1149 0.0046 -1.0924 9 Cl :dyz 0.0002 -0.0110 0.0082 0.6074 0.9026 -0.0695 0.8968 10 Cl :fxxy -0.0014 0.0008 -0.2018 -0.0078 0.0075 -0.7105 -0.0544 11 Cl :fyyy -0.0014 0.0008 -0.2018 -0.0078 0.0075 -0.7105 -0.0544 12 Cl :fyzz -0.0013 0.0055 -0.1991 -0.0035 0.0082 -0.7249 0.2113 Orbital 8 9 10 11 12 1 H :py -0.0000 0.1465 -1.2823 -0.1318 0.0760 2 H :py 0.0000 -0.6796 0.8054 0.5619 0.5490 3 H :dyz -0.0000 0.0864 0.0639 0.7468 1.0518 4 Cl :py 0.0000 0.1920 0.4155 -2.5935 1.4784 5 Cl :py 0.0000 0.5852 1.6432 -10.5782 6.3469 6 Cl :py -0.0000 -0.3020 -0.5680 3.3241 -1.7881 7 Cl :py -0.0000 -0.0487 -0.8393 4.1807 -2.6403 8 Cl :dyz -0.0000 0.6132 -0.0647 0.0621 0.1188 9 Cl :dyz 0.0000 -0.7267 0.1462 0.4095 0.4954 10 Cl :fxxy 0.6124 -0.1708 -0.1665 0.9310 -0.5227 11 Cl :fyyy -0.2041 -0.1708 -0.1665 0.9310 -0.5227 12 Cl :fyzz 0.0000 0.5542 -0.0112 0.5651 -1.0282 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy 0.0085 0.0209 -0.2006 1.0103 2 Cl :dxy 0.1632 -1.2348 -0.0357 0.0675 3 Cl :dxy 0.8928 0.8649 0.0617 -0.1827 4 Cl :fxyz -0.0078 -0.0148 0.9411 0.3939 Total CPU time used in SIRIUS : 0.15 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Thu Jan 16 09:30:54 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster MP2 energy : -460.3530362931068680 Iter. 1: Coupled cluster CC2 energy : -460.3530192338207598 Iter. 2: Coupled cluster CC2 energy : -460.3538852795747403 Iter. 3: Coupled cluster CC2 energy : -460.3539303222803483 Iter. 4: Coupled cluster CC2 energy : -460.3539095435691593 Iter. 5: Coupled cluster CC2 energy : -460.3539100580382524 Iter. 6: Coupled cluster CC2 energy : -460.3539106058862558 Iter. 7: Coupled cluster CC2 energy : -460.3539104648427838 Iter. 8: Coupled cluster CC2 energy : -460.3539104548470391 CC2 energy converged to within 0.10D-07 is -460.353910454847 Final 2-norm of the CC vector function: 9.95905578D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1070850805 Total MP2 energy: -460.3530362931 Total CC2 energy: -460.3539104548 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 22660 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.116 Start vector guessed from diagonal ... selected element no.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4761038889 12.9554458440 2 0.6093169357 16.5803572438 3 0.6306316107 17.1603590529 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.877806565973287 @@ 1 2 -459.744593519118325 @@ 1 3 -459.723278844177742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9914 % Double Excitation Contribution : 3.0086 % ||T1||/||T2|| : 5.6778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.952518 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.041990 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.045531 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.049678 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.041939 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.038463 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.041939 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.038463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.196968 Printed all double excitations greater than 0.034691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8072 % Double Excitation Contribution : 2.1928 % ||T1||/||T2|| : 6.6787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.694679 | | 3 3 | 1 2 | 136 | | 0.694679 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.041784 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.041784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197795 Printed all double excitations greater than 0.029616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0807 % Double Excitation Contribution : 2.9193 % ||T1||/||T2|| : 5.7667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.841872 | | 2 2 | 2 2 | 117 | | 0.316653 | | 3 3 | 2 2 | 137 | | 0.316653 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.047815 | | 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | -0.039787 | | 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | -0.039787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.197059 Printed all double excitations greater than 0.034172 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.116 Start vector guessed from diagonal ... selected element no.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3867803095 10.5248276075 2 0.5591691797 15.2157673860 3 0.5729140143 15.5897833613 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.967130145316219 @@ 1 2 -459.794741275189438 @@ 1 3 -459.780996440587899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3582 % Double Excitation Contribution (+/-): 0.1773 % / 0.4645 % ||T1||/||T2|| : 12.4423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.893085 | | 1 1 | 2 5 | 86 | | 0.359672 | | 1 1 | 4 5 | 88 | | 0.223735 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.019821 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.017892 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.017892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199357 Printed all double excitations greater than 0.016022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4955 % Double Excitation Contribution (+/-): 0.1936 % / 0.3109 % ||T1||/||T2|| : 14.0438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.675424 | | 3 3 | 1 2 | 136 | | 0.675424 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.024088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.199495 Printed all double excitations greater than 0.014205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3237 % Double Excitation Contribution (+/-): 0.1964 % / 0.4799 % ||T1||/||T2|| : 12.1191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.315408 | | 1 1 | 2 5 | 86 | | -0.678315 | | 2 2 | 2 2 | 117 | | -0.420540 | | 3 3 | 2 2 | 137 | | -0.420540 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.016532 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.016532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.016447 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3046440036 8.2897850279 2 0.4754581905 12.9378754966 3 0.5626182012 15.3096200359 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.049266451295978 @@ 2 2 -459.878452264377245 @@ 2 3 -459.791292253664324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8229 % Double Excitation Contribution : 3.1771 % ||T1||/||T2|| : 5.5204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.945264 | | 1 2 | 2 2 | 73 | | 0.210806 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.051109 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.042316 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.037937 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.057209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196797 Printed all double excitations greater than 0.035649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9256 % Double Excitation Contribution : 3.0744 % ||T1||/||T2|| : 5.6149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.210730 | | 1 2 | 2 2 | 73 | | 0.930337 | | 1 2 | 3 2 | 74 | | 0.199438 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.039685 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.060009 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.040757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.196902 Printed all double excitations greater than 0.035068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1100 % Double Excitation Contribution : 2.8900 % ||T1||/||T2|| : 5.7967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.201911 | | 1 2 | 3 2 | 74 | | 0.959226 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.067633 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.047741 | | 2 2 1 2 | 1 5 5 1 | 41 110 | 10941 | 0.034884 | | 1 3 2 3 | 15 5 2 2 | 86 140 | 13986 | -0.034884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197089 Printed all double excitations greater than 0.034000 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2814562950 7.6588153815 2 0.4498705519 12.2416004322 3 0.5468009460 14.8792106285 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.072454159849087 @@ 2 2 -459.904039902957322 @@ 2 3 -459.807109508827693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1330 % Double Excitation Contribution (+/-): 0.2132 % / 0.6538 % ||T1||/||T2|| : 10.6930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.931446 | | 1 2 | 2 2 | 73 | | 0.285379 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.026236 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.019635 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.024761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1224 % Double Excitation Contribution (+/-): 0.2446 % / 0.6330 % ||T1||/||T2|| : 10.6277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.276513 | | 1 2 | 2 2 | 73 | | 0.905945 | | 1 2 | 3 2 | 74 | | 0.267705 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.021765 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.020009 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.019535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199120 Printed all double excitations greater than 0.018736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1578 % Double Excitation Contribution (+/-): 0.2242 % / 0.6181 % ||T1||/||T2|| : 10.8505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.259156 | | 1 2 | 3 2 | 74 | | 0.951927 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.024895 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.023434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018355 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3046440036 8.2897850279 2 0.4754581905 12.9378754966 3 0.5626182012 15.3096200359 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.049266451295978 @@ 3 2 -459.878452264377245 @@ 3 3 -459.791292253664324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8229 % Double Excitation Contribution : 3.1771 % ||T1||/||T2|| : 5.5204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.945264 | | 1 3 | 2 2 | 81 | | 0.210806 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.037937 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.057209 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.042316 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.051109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196797 Printed all double excitations greater than 0.035649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9256 % Double Excitation Contribution : 3.0744 % ||T1||/||T2|| : 5.6149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.210730 | | 1 3 | 2 2 | 81 | | 0.930337 | | 1 3 | 3 2 | 82 | | 0.199438 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.040757 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.060009 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.039685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.196902 Printed all double excitations greater than 0.035068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1100 % Double Excitation Contribution : 2.8900 % ||T1||/||T2|| : 5.7967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.201911 | | 1 3 | 3 2 | 82 | | 0.959226 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 16 2 4 | 96 79 | 7896 | -0.034884 | | 3 2 1 2 | 1 7 1 2 | 1 122 | 12101 | -0.034884 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.047741 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.067633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197089 Printed all double excitations greater than 0.034000 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2814562950 7.6588153815 2 0.4498705519 12.2416004322 3 0.5468009460 14.8792106285 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.072454159849087 @@ 3 2 -459.904039902957322 @@ 3 3 -459.807109508827637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1330 % Double Excitation Contribution (+/-): 0.2132 % / 0.6538 % ||T1||/||T2|| : 10.6930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.931446 | | 1 3 | 2 2 | 81 | | 0.285379 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.024761 | | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.019635 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.026236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1224 % Double Excitation Contribution (+/-): 0.2446 % / 0.6330 % ||T1||/||T2|| : 10.6277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.276513 | | 1 3 | 2 2 | 81 | | 0.905945 | | 1 3 | 3 2 | 82 | | 0.267705 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.019535 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.020009 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.021765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199120 Printed all double excitations greater than 0.018736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1578 % Double Excitation Contribution (+/-): 0.2242 % / 0.6181 % ||T1||/||T2|| : 10.8505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.259156 | | 1 3 | 3 2 | 82 | | 0.951927 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.023434 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.024895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018355 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6093170140 16.5803593728 2 0.6117705732 16.6471241152 3 0.6476823610 17.6243335709 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.744593440878532 @@ 4 2 -459.742139881665423 @@ 4 3 -459.706228093855827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3985 % Double Excitation Contribution : 2.6015 % ||T1||/||T2|| : 6.1188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.693224 | | 3 2 | 1 2 | 31 | | 0.693229 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.044722 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.038669 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.044721 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.038669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197381 Printed all double excitations greater than 0.032258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5265 % Double Excitation Contribution : 2.4735 % ||T1||/||T2|| : 6.2792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.690358 | | 3 2 | 1 2 | 31 | | 0.690360 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.036273 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.036273 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.036273 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.036273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197511 Printed all double excitations greater than 0.031455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6496 % Double Excitation Contribution : 2.3504 % ||T1||/||T2|| : 6.4456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.690011 | | 3 2 | 2 2 | 32 | | 0.689989 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.031019 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.031019 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.031020 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.031020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197636 Printed all double excitations greater than 0.030662 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5891079564 16.0304429429 2 0.6135635136 16.6959125063 3 0.6189611391 16.8427893676 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.764802498442350 @@ 4 2 -459.740346941229348 @@ 4 3 -459.734949315726794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3214 % Double Excitation Contribution (+/-): 0.1755 % / 0.5031 % ||T1||/||T2|| : 12.0978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.691437 | | 3 2 | 1 2 | 31 | | 0.691436 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.016732 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.016732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199320 Printed all double excitations greater than 0.016476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2095 % Double Excitation Contribution (+/-): 0.1787 % / 0.6118 % ||T1||/||T2|| : 11.2029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.696993 | | 3 2 | 1 2 | 31 | | 0.696994 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.021415 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199208 Printed all double excitations greater than 0.017782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4094 % Double Excitation Contribution (+/-): 0.1464 % / 0.4442 % ||T1||/||T2|| : 12.9741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.688584 | | 3 2 | 2 2 | 32 | | 0.688577 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.004275 | | 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | 0.003316 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.004274 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005550 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | -0.003317 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005550 | | 1 2 3 1 | 14 2 1 4 | 72 32 | (-) 3172 | 0.003233 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.004630 | | 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | -0.008102 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.005597 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.014380 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.003154 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.004134 | | 1 2 3 1 | 18 2 1 5 | 76 42 | (-) 4176 | -0.004038 | | 1 2 3 1 | 19 2 1 5 | 77 42 | (-) 4177 | 0.003220 | | 1 2 3 1 | 1 2 2 5 | 80 42 | (-) 4180 | 0.004298 | | 1 2 3 1 | 5 2 2 5 | 84 42 | (-) 4184 | -0.003314 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.003397 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.004201 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.006754 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.005597 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.014381 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.003397 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.004200 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.003154 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.006754 | | 3 1 1 2 | 2 9 4 2 | 32 80 | (-) 7932 | -0.003232 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.004136 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.004629 | | 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | -0.008103 | | 3 1 1 2 | 2 13 5 2 | 42 84 | (-) 8342 | -0.004038 | | 3 1 1 2 | 2 14 5 2 | 42 85 | (-) 8442 | -0.003220 | | 3 1 1 2 | 2 17 5 2 | 42 88 | (-) 8742 | -0.004298 | | 3 1 1 2 | 2 21 5 2 | 42 92 | (-) 9142 | -0.003314 | | 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | 0.003266 | | 1 1 3 2 | 5 5 2 1 | 84 55 | (-) 5484 | 0.004615 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | -0.003275 | | 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | -0.004449 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | 0.003274 | | 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | 0.006923 | | 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | -0.003267 | | 1 1 3 2 | 18 10 1 2 | 76 81 | (-) 8076 | 0.004157 | | 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | 0.004133 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | 0.006354 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | 0.006921 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | 0.003479 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (-) 8373 | 0.004156 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | 0.003604 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | 0.004133 | | 1 1 3 2 | 20 13 1 2 | 78 84 | (-) 8378 | -0.003086 | | 1 1 3 2 | 1 13 2 2 | 80 84 | (-) 8380 | -0.004338 | | 1 1 3 2 | 5 13 2 2 | 84 84 | (-) 8384 | 0.003440 | | 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | -0.004449 | | 1 1 3 2 | 18 15 1 2 | 76 86 | (-) 8576 | -0.003086 | | 1 1 3 2 | 18 17 1 2 | 76 88 | (+) 8776 | 0.004638 | | 1 1 3 2 | 18 17 1 2 | 76 88 | (-) 8776 | -0.004338 | | 1 1 3 2 | 15 21 1 2 | 73 92 | (+) 9173 | -0.004513 | | 1 1 3 2 | 18 21 1 2 | 76 92 | (-) 9176 | -0.003440 | | 1 1 3 2 | 19 21 1 2 | 77 92 | (+) 9177 | -0.003521 | | 1 1 3 2 | 18 21 2 2 | 97 92 | (-) 9197 | 0.004615 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.003110 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | -0.006586 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | -0.008467 | | 4 1 1 1 | 4 14 1 4 | 4 77 | (-) 14564 | 0.003377 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | 0.008617 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | -0.005614 | | 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | -0.005275 | | 4 1 1 1 | 4 15 3 4 | 12 78 | (-) 14632 | -0.004590 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | 0.004954 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | -0.005699 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | 0.004963 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | 0.003870 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.003287 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | 0.007742 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.004954 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | 0.003137 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | -0.003624 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.005703 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.004917 | | 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.003133 | | 3 1 2 1 | 6 14 1 4 | 26 77 | (+) 14586 | -0.004043 | | 3 1 2 1 | 6 14 1 4 | 26 77 | (-) 14586 | 0.004053 | | 3 1 2 1 | 2 14 2 4 | 32 77 | (-) 14592 | 0.004195 | | 3 1 2 1 | 6 17 2 4 | 36 80 | (-) 14776 | 0.004368 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | 0.006210 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | -0.004037 | | 3 1 2 1 | 6 5 1 5 | 26 89 | (-) 15306 | 0.003726 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | 0.003337 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.005503 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.003306 | | 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | 0.004332 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.005238 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.010344 | | 2 1 3 1 | 2 14 2 4 | 52 77 | (-) 14612 | -0.004237 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | 0.004055 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | -0.005511 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | 0.008547 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | -0.005237 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | 0.007500 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | 0.003379 | | 2 1 3 1 | 8 16 1 4 | 48 79 | (+) 14728 | -0.003621 | | 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | 0.005875 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | 0.003337 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.003289 | | 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | 0.004331 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.005238 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.003110 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | 0.006586 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.008467 | | 3 2 2 2 | 4 10 1 2 | 24 125 | (-) 17464 | 0.003378 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | 0.008619 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | -0.005614 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.003306 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | 0.007742 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.004954 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | 0.003138 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | -0.003624 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.005702 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.004917 | | 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | 0.003133 | | 2 2 3 2 | 6 10 1 2 | 46 125 | (+) 17486 | -0.004043 | | 2 2 3 2 | 6 10 1 2 | 46 125 | (-) 17486 | 0.004053 | | 2 2 3 2 | 2 10 2 2 | 52 125 | (-) 17492 | -0.004195 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.005502 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | -0.005275 | | 4 3 1 3 | 4 1 3 1 | 12 126 | (-) 17512 | -0.004589 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | -0.005699 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | -0.005511 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | 0.008547 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | -0.005237 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | 0.007500 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | 0.003379 | | 4 3 1 3 | 4 3 2 1 | 8 128 | (+) 17628 | -0.003622 | | 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | 0.005875 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | 0.003870 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.010344 | | 3 3 2 3 | 2 1 2 1 | 32 126 | (-) 17532 | -0.004236 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | 0.004055 | | 3 3 2 3 | 6 3 2 1 | 36 128 | (-) 17656 | 0.004368 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | -0.004954 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | 0.006210 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | -0.004037 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | 0.004963 | | 2 3 3 3 | 6 2 1 2 | 46 137 | (-) 18206 | 0.003726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199409 Printed all double excitations greater than 0.003074 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.3539104548470391 Iter. 1: Coupled cluster CCSD energy : -460.3669417073084560 Iter. 2: Coupled cluster CCSD energy : -460.3713504182047132 Iter. 3: Coupled cluster CCSD energy : -460.3712868446155539 Iter. 4: Coupled cluster CCSD energy : -460.3712942160354942 Iter. 5: Coupled cluster CCSD energy : -460.3712989844298704 Iter. 6: Coupled cluster CCSD energy : -460.3712989053761362 Iter. 7: Coupled cluster CCSD energy : -460.3712990625461998 Iter. 8: Coupled cluster CCSD energy : -460.3712990744874105 Iter. 9: Coupled cluster CCSD energy : -460.3712990614249634 Iter. 10: Coupled cluster CCSD energy : -460.3712990569083559 CCSD energy converged to within 0.10D-07 is -460.371299056908 Final 2-norm of the CC vector function: 1.91130643D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1070850805 Total RSTAR energy: -460.3539104548 Total CCSD energy: -460.3712990569 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 22660 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4726170314 12.8605636269 2 0.6039660290 16.4347516641 3 0.6246515641 16.9976337069 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.898682025461767 @@ 1 2 -459.767333027937980 @@ 1 3 -459.746647492851196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6255 % Double Excitation Contribution : 4.3745 % ||T1||/||T2|| : 4.6754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.942656 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.046969 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.056967 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.058187 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.042674 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.044990 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.044990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.195577 Printed all double excitations greater than 0.041831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6197 % Double Excitation Contribution : 3.3803 % ||T1||/||T2|| : 5.3464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.689965 | | 3 3 | 1 2 | 136 | | 0.689965 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.051338 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.051338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196591 Printed all double excitations greater than 0.036771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4732 % Double Excitation Contribution : 4.5268 % ||T1||/||T2|| : 4.5925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.831532 | | 1 1 | 3 5 | 87 | | -0.195710 | | 2 2 | 2 2 | 117 | | 0.315143 | | 3 3 | 2 2 | 137 | | 0.315143 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.059392 | | 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | -0.044648 | | 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | -0.044648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.195421 Printed all double excitations greater than 0.042553 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3835845422 10.4378663539 2 0.5570463062 15.1580010605 3 0.5696238779 15.5002541979 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.987714514741128 @@ 1 2 -459.814252750718538 @@ 1 3 -459.801675178962910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1139 % Double Excitation Contribution (+/-): 0.1793 % / 0.7068 % ||T1||/||T2|| : 10.5763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.890463 | | 1 1 | 2 5 | 86 | | 0.362142 | | 1 1 | 4 5 | 88 | | 0.226092 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.023916 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.020051 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.020051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199112 Printed all double excitations greater than 0.018826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3111 % Double Excitation Contribution (+/-): 0.2305 % / 0.4583 % ||T1||/||T2|| : 12.0068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.669209 | | 3 3 | 1 2 | 136 | | 0.669209 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.027591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.199310 Printed all double excitations greater than 0.016600 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0912 % Double Excitation Contribution (+/-): 0.1994 % / 0.7094 % ||T1||/||T2|| : 10.4417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.316685 | | 1 1 | 2 5 | 86 | | -0.677966 | | 2 2 | 2 2 | 117 | | -0.408840 | | 3 3 | 2 2 | 137 | | -0.408840 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.019738 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.019738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019067 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3010045342 8.1907500287 2 0.4718051733 12.8384718437 3 0.5578223746 15.1791189574 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.070294522722634 @@ 2 2 -459.899493883578714 @@ 2 3 -459.813476682261751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3553 % Double Excitation Contribution : 4.6447 % ||T1||/||T2|| : 4.5310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.934027 | | 1 2 | 2 2 | 73 | | 0.222085 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.056198 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.052817 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.073742 | | 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.044512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.195300 Printed all double excitations greater than 0.043103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7443 % Double Excitation Contribution : 4.2557 % ||T1||/||T2|| : 4.7432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.225043 | | 1 2 | 2 2 | 73 | | 0.918048 | | 1 2 | 3 2 | 74 | | 0.210600 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.043034 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.046289 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.068615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195698 Printed all double excitations greater than 0.041259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8347 % Double Excitation Contribution : 4.1653 % ||T1||/||T2|| : 4.7967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.212473 | | 1 2 | 3 2 | 74 | | 0.949711 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.081170 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.052117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195790 Printed all double excitations greater than 0.040818 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2789453706 7.5904896526 2 0.4473814715 12.1738691085 3 0.5430681467 14.7776359932 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.092353686323861 @@ 2 2 -459.923917585440392 @@ 2 3 -459.828230910165246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8499 % Double Excitation Contribution (+/-): 0.1895 % / 0.9606 % ||T1||/||T2|| : 9.2708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.926824 | | 1 2 | 2 2 | 73 | | 0.293256 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.029381 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.031720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198847 Printed all double excitations greater than 0.021449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9125 % Double Excitation Contribution (+/-): 0.2189 % / 0.8686 % ||T1||/||T2|| : 9.5370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.283508 | | 1 2 | 2 2 | 73 | | 0.899668 | | 1 2 | 3 2 | 74 | | 0.277730 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.022097 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.022548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8836 % Double Excitation Contribution (+/-): 0.2110 % / 0.9055 % ||T1||/||T2|| : 9.4112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.268332 | | 1 2 | 3 2 | 74 | | 0.947660 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.022606 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.029715 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.026899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.021132 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3010045342 8.1907500287 2 0.4718051733 12.8384718437 3 0.5578223746 15.1791189574 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.070294522722634 @@ 3 2 -459.899493883578714 @@ 3 3 -459.813476682261751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3553 % Double Excitation Contribution : 4.6447 % ||T1||/||T2|| : 4.5310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.934027 | | 1 3 | 2 2 | 81 | | 0.222085 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.052817 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.073742 | | 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.044512 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.056198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.195300 Printed all double excitations greater than 0.043103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7443 % Double Excitation Contribution : 4.2557 % ||T1||/||T2|| : 4.7432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.225043 | | 1 3 | 2 2 | 81 | | 0.918048 | | 1 3 | 3 2 | 82 | | 0.210600 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.068615 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.043034 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.046289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195698 Printed all double excitations greater than 0.041259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8347 % Double Excitation Contribution : 4.1653 % ||T1||/||T2|| : 4.7967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.212473 | | 1 3 | 3 2 | 82 | | 0.949711 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.052117 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.081170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195790 Printed all double excitations greater than 0.040818 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2789453706 7.5904896526 2 0.4473814715 12.1738691085 3 0.5430681467 14.7776359932 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.092353686323861 @@ 3 2 -459.923917585440392 @@ 3 3 -459.828230910165246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8499 % Double Excitation Contribution (+/-): 0.1895 % / 0.9606 % ||T1||/||T2|| : 9.2708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.926824 | | 1 3 | 2 2 | 81 | | 0.293256 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.031720 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.029381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198847 Printed all double excitations greater than 0.021449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9125 % Double Excitation Contribution (+/-): 0.2189 % / 0.8686 % ||T1||/||T2|| : 9.5370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.283508 | | 1 3 | 2 2 | 81 | | 0.899668 | | 1 3 | 3 2 | 82 | | 0.277730 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.022548 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.022097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8836 % Double Excitation Contribution (+/-): 0.2110 % / 0.9055 % ||T1||/||T2|| : 9.4112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.268332 | | 1 3 | 3 2 | 82 | | 0.947660 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.022606 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.026899 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.029715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.021132 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6039658693 16.4347473192 2 0.6059759600 16.4894446698 3 0.6401925417 17.4205252200 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.767333187610404 @@ 4 2 -459.765323096901284 @@ 4 3 -459.731106515228305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0079 % Double Excitation Contribution : 3.9921 % ||T1||/||T2|| : 4.9040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.687776 | | 3 2 | 1 2 | 31 | | 0.687777 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.056700 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.045650 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.056700 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.045650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195967 Printed all double excitations greater than 0.039960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1844 % Double Excitation Contribution : 3.8156 % ||T1||/||T2|| : 5.0208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.684711 | | 3 2 | 1 2 | 31 | | 0.684711 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.043049 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.043049 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.043049 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.043049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.196147 Printed all double excitations greater than 0.039067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1583 % Double Excitation Contribution : 3.8417 % ||T1||/||T2|| : 5.0030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.683654 | | 3 2 | 2 2 | 32 | | 0.683653 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009708 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009708 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.010924 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.010924 | | 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.009706 | | 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.009706 | | 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | -0.012045 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.018873 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.038951 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | -0.015721 | | 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | 0.009213 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.038951 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009213 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.013545 | | 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | -0.018224 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.013545 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.018224 | | 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | -0.009479 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.038951 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.013545 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009213 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.018224 | | 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | 0.012045 | | 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | 0.009479 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.018873 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.038951 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.013545 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | 0.015721 | | 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | 0.009213 | | 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | -0.018224 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.023725 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.013953 | | 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | 0.013256 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.008201 | | 1 1 3 2 | 1 5 2 1 | 80 55 | 5480 | -0.009717 | | 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | 0.023725 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.023725 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.013953 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.013953 | | 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | 0.013256 | | 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | -0.013256 | | 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | 0.023725 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.013953 | | 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | 0.013256 | | 1 1 3 2 | 20 13 1 2 | 78 84 | 8378 | -0.008201 | | 1 1 3 2 | 1 13 2 2 | 80 84 | 8380 | -0.009717 | | 1 1 3 2 | 18 15 1 2 | 76 86 | 8576 | -0.008201 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.008201 | | 1 1 3 2 | 18 17 1 2 | 76 88 | 8776 | -0.009717 | | 1 1 3 2 | 18 17 2 2 | 97 88 | 8797 | 0.009717 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.026295 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.008837 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.026295 | | 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | -0.011164 | | 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | 0.011045 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.011158 | | 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | 0.010769 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.016572 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.008982 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.011427 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.010625 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011615 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.008429 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.013431 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.009798 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.010726 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | 0.010625 | | 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | -0.009488 | | 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | -0.011615 | | 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | -0.008087 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.016306 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.008847 | | 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | -0.007873 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.016572 | | 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | -0.008184 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.026295 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.010625 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011615 | | 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | -0.008011 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.008429 | | 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | -0.013591 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.016215 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.028320 | | 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | 0.010769 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.011199 | | 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | -0.008448 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.016572 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010733 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.020848 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.017834 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.014120 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.016572 | | 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | 0.008011 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.008429 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.013431 | | 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | 0.013591 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.016215 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.008837 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.026295 | | 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | 0.011164 | | 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | -0.011045 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.008429 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.009798 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.010726 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.010625 | | 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | 0.009488 | | 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | -0.011615 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.011158 | | 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | -0.010769 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.016572 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.020849 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.017834 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.014120 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.016572 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.011427 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.028320 | | 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | -0.010769 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.011199 | | 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | 0.008448 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.016572 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010733 | | 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | 0.008087 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.016306 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.008847 | | 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | 0.007873 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.008982 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.016572 | | 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | 0.008184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196121 Printed all double excitations greater than 0.007840 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5854590798 15.9311519585 2 0.6070903072 16.5197676003 3 0.6143173060 16.7164242411 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.785839977149919 @@ 4 2 -459.764208749673912 @@ 4 3 -459.756981750882346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0677 % Double Excitation Contribution (+/-): 0.1693 % / 0.7630 % ||T1||/||T2|| : 10.3083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689555 | | 3 2 | 1 2 | 31 | | 0.689555 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.020039 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.020039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199066 Printed all double excitations greater than 0.019311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8296 % Double Excitation Contribution (+/-): 0.1795 % / 0.9909 % ||T1||/||T2|| : 9.1891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.695153 | | 3 2 | 1 2 | 31 | | 0.695153 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.026966 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.026966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198826 Printed all double excitations greater than 0.021637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1264 % Double Excitation Contribution (+/-): 0.1368 % / 0.7368 % ||T1||/||T2|| : 10.6523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.687113 | | 3 2 | 2 2 | 32 | | 0.687113 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.019649 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.019649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018693 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.3712990569083559 Iter. 1: Coupled cluster CC3 energy : -460.3794988512539135 Iter. 2: Coupled cluster CC3 energy : -460.3798606262521957 Iter. 3: Coupled cluster CC3 energy : -460.3799851415779472 Iter. 4: Coupled cluster CC3 energy : -460.3799914564334586 Iter. 5: Coupled cluster CC3 energy : -460.3799894687567758 Iter. 6: Coupled cluster CC3 energy : -460.3799894793595513 Iter. 7: Coupled cluster CC3 energy : -460.3799895224983061 Iter. 8: Coupled cluster CC3 energy : -460.3799894823859518 Iter. 9: Coupled cluster CC3 energy : -460.3799894832172299 CC3 energy converged to within 0.10D-07 is -460.379989483217 Final 2-norm of the CC vector function: 1.98072862D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1070850805 Total RSTAR energy: -460.3712990569 Total CC3 energy: -460.3799894832 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 22660 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.624652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4700784567 12.7914854942 2 0.6020131359 16.3816107393 3 0.6229264841 16.9506918923 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.909911026511566 @@ 1 2 -459.777976347359981 @@ 1 3 -459.757062999157654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7207 % Double Excitation Contribution : 5.2793 % ||T1||/||T2|| : 4.2358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.938623 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.051088 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.066761 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.064064 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.047794 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.049416 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.049416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.194649 Printed all double excitations greater than 0.045953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9854 % Double Excitation Contribution : 4.0146 % ||T1||/||T2|| : 4.8897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.688061 | | 3 3 | 1 2 | 136 | | 0.688061 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.055702 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.055702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195944 Printed all double excitations greater than 0.040073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5941 % Double Excitation Contribution : 5.4059 % ||T1||/||T2|| : 4.1831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.830207 | | 2 2 | 2 2 | 117 | | 0.310995 | | 3 3 | 2 2 | 137 | | 0.310995 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.064406 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.046504 | | 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | -0.048394 | | 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | -0.048394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.194519 Printed all double excitations greater than 0.046501 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= 0.622926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470080 12.791518 2 0.602014 16.381641 3 0.622928 16.950735 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.757061416790464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7207 % Double Excitation Contribution : 5.2793 % ||T1||/||T2|| : 4.2358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.938623 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.051088 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.066761 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.064064 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.047794 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.049416 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.049416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.194649 Printed all double excitations greater than 0.045953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9854 % Double Excitation Contribution : 4.0146 % ||T1||/||T2|| : 4.8897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.688061 | | 3 3 | 1 2 | 136 | | 0.688061 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.055702 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.055702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195944 Printed all double excitations greater than 0.040073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5941 % Double Excitation Contribution : 5.4059 % ||T1||/||T2|| : 4.1831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.830207 | | 2 2 | 2 2 | 117 | | 0.310996 | | 3 3 | 2 2 | 137 | | 0.310996 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.064406 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.046504 | | 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | -0.048394 | | 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | -0.048394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.194519 Printed all double excitations greater than 0.046501 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= 0.602014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470110 12.792337 2 0.602042 16.382400 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.777947350823581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7278 % Double Excitation Contribution : 5.2722 % ||T1||/||T2|| : 4.2388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.938664 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.051054 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.066689 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.064013 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.047773 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.049377 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.049377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.194656 Printed all double excitations greater than 0.045923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9902 % Double Excitation Contribution : 4.0098 % ||T1||/||T2|| : 4.8927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.688078 | | 3 3 | 1 2 | 136 | | 0.688078 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.055662 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.055662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195949 Printed all double excitations greater than 0.040049 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.470110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470287 12.797162 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.470287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470287 12.797159 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.909702543594847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7772 % Double Excitation Contribution : 5.2228 % ||T1||/||T2|| : 4.2599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.938936 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.050856 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.066109 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.063726 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.047532 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.049179 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.049179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.194707 Printed all double excitations greater than 0.045707 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.569624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3831525428 10.4261110540 2 0.5563065751 15.1378719526 3 0.5687752425 15.4771616528 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.996836940387766 @@ 1 2 -459.823682908153955 @@ 1 3 -459.811214240717845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9623 % Double Excitation Contribution (+/-): 0.2106 % / 0.8271 % ||T1||/||T2|| : 9.7654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.890574 | | 1 1 | 2 5 | 86 | | 0.360424 | | 1 1 | 4 5 | 88 | | 0.225501 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.026177 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021870 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2035 % Double Excitation Contribution (+/-): 0.2707 % / 0.5257 % ||T1||/||T2|| : 11.1603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.668171 | | 3 3 | 1 2 | 136 | | 0.668171 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.030860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.199202 Printed all double excitations greater than 0.017849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9298 % Double Excitation Contribution (+/-): 0.2393 % / 0.8309 % ||T1||/||T2|| : 9.6147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.318661 | | 1 1 | 2 5 | 86 | | -0.691241 | | 2 2 | 2 2 | 117 | | -0.392921 | | 3 3 | 2 2 | 137 | | -0.392921 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.021457 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.021457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020690 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= 0.568775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383152 10.426105 2 0.556307 15.137873 3 0.568775 15.477159 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 -459.811214323652166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9623 % Double Excitation Contribution (+/-): 0.2106 % / 0.8271 % ||T1||/||T2|| : 9.7654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.890574 | | 1 1 | 2 5 | 86 | | 0.360423 | | 1 1 | 4 5 | 88 | | 0.225501 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.026177 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021870 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2035 % Double Excitation Contribution (+/-): 0.2707 % / 0.5257 % ||T1||/||T2|| : 11.1603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.668171 | | 3 3 | 1 2 | 136 | | 0.668171 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.030860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.199202 Printed all double excitations greater than 0.017849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9298 % Double Excitation Contribution (+/-): 0.2393 % / 0.8309 % ||T1||/||T2|| : 9.6147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.318660 | | 1 1 | 2 5 | 86 | | -0.691242 | | 2 2 | 2 2 | 117 | | -0.392921 | | 3 3 | 2 2 | 137 | | -0.392921 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.021457 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.021457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020690 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= 0.556307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383149 10.426021 2 0.556307 15.137892 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.823682166204378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9623 % Double Excitation Contribution (+/-): 0.2106 % / 0.8271 % ||T1||/||T2|| : 9.7654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.890574 | | 1 1 | 2 5 | 86 | | 0.360423 | | 1 1 | 4 5 | 88 | | 0.225501 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.026177 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021870 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2035 % Double Excitation Contribution (+/-): 0.2707 % / 0.5257 % ||T1||/||T2|| : 11.1603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.668171 | | 3 3 | 1 2 | 136 | | 0.668171 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.030860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.199202 Printed all double excitations greater than 0.017849 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383288 10.429802 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383288 10.429803 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.996701271130405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9721 % Double Excitation Contribution (+/-): 0.2085 % / 0.8194 % ||T1||/||T2|| : 9.8125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.890632 | | 1 1 | 2 5 | 86 | | 0.360406 | | 1 1 | 4 5 | 88 | | 0.225509 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.026036 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021766 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020277 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.557822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2979845340 8.1085716433 2 0.4698424008 12.7850620863 3 0.5554828527 15.1154573271 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.082004949217605 @@ 2 2 -459.910147082416017 @@ 2 3 -459.824506630510257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4070 % Double Excitation Contribution : 5.5930 % ||T1||/||T2|| : 4.1085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.928406 | | 1 2 | 2 2 | 73 | | 0.224344 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.062855 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.048009 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.057438 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.088632 | | 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.050254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.194327 Printed all double excitations greater than 0.047299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9216 % Double Excitation Contribution : 5.0784 % ||T1||/||T2|| : 4.3233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.224874 | | 1 2 | 2 2 | 73 | | 0.913966 | | 1 2 | 3 2 | 74 | | 0.210066 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.046885 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.056477 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.076806 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.046792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194855 Printed all double excitations greater than 0.045070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0575 % Double Excitation Contribution : 4.9425 % ||T1||/||T2|| : 4.3855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.213931 | | 1 2 | 3 2 | 74 | | 0.945378 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.049259 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.088709 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.059041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.194995 Printed all double excitations greater than 0.044464 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= 0.555483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297987 8.108636 2 0.469843 12.785089 3 0.555484 15.115500 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.824505048918923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4070 % Double Excitation Contribution : 5.5930 % ||T1||/||T2|| : 4.1085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.928408 | | 1 2 | 2 2 | 73 | | 0.224336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.062855 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.048009 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.057439 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.088633 | | 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.050254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.194327 Printed all double excitations greater than 0.047299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9216 % Double Excitation Contribution : 5.0784 % ||T1||/||T2|| : 4.3233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.224863 | | 1 2 | 2 2 | 73 | | 0.913969 | | 1 2 | 3 2 | 74 | | 0.210063 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.046886 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.056477 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.076806 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.046792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194855 Printed all double excitations greater than 0.045070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0575 % Double Excitation Contribution : 4.9425 % ||T1||/||T2|| : 4.3855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.213924 | | 1 2 | 3 2 | 74 | | 0.945380 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.049259 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.088710 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.059041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.194995 Printed all double excitations greater than 0.044464 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= 0.469843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298115 8.112125 2 0.469931 12.787473 Converged root to diff. -0.000088 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.910058482857949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4405 % Double Excitation Contribution : 5.5595 % ||T1||/||T2|| : 4.1216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.928638 | | 1 2 | 2 2 | 73 | | 0.224156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.062564 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.047700 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.057305 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.088069 | | 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.050087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.194361 Printed all double excitations greater than 0.047157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9515 % Double Excitation Contribution : 5.0485 % ||T1||/||T2|| : 4.3368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.224758 | | 1 2 | 2 2 | 73 | | 0.914156 | | 1 2 | 3 2 | 74 | | 0.210070 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.046787 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.056090 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.076493 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.046541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194886 Printed all double excitations greater than 0.044938 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298360 8.118788 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298360 8.118782 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.081629725402081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4990 % Double Excitation Contribution : 5.5010 % ||T1||/||T2|| : 4.1447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.929029 | | 1 2 | 2 2 | 73 | | 0.223876 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.062076 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.047178 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.057068 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.087081 | | 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.049781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.194421 Printed all double excitations greater than 0.046909 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.543068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2769802461 7.5370158944 2 0.4461210603 12.1395715765 3 0.5411865355 14.7264347477 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.103009237145329 @@ 2 2 -459.933868422899138 @@ 2 3 -459.838802947681017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6168 % Double Excitation Contribution (+/-): 0.2300 % / 1.1532 % ||T1||/||T2|| : 8.4437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.925452 | | 1 2 | 2 2 | 73 | | 0.293529 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.033210 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.038193 | | 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.023662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198612 Printed all double excitations greater than 0.023522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6740 % Double Excitation Contribution (+/-): 0.2805 % / 1.0455 % ||T1||/||T2|| : 8.6264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.282443 | | 1 2 | 2 2 | 73 | | 0.899500 | | 1 2 | 3 2 | 74 | | 0.275975 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.024231 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.026589 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.025163 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.023599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198670 Printed all double excitations greater than 0.023030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6347 % Double Excitation Contribution (+/-): 0.2595 % / 1.1059 % ||T1||/||T2|| : 8.4995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.268429 | | 1 2 | 3 2 | 74 | | 0.946426 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.031159 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.032802 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.030414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.023370 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= 0.541187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276980 7.536999 2 0.446120 12.139531 3 0.541186 14.726417 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.838803608067735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6168 % Double Excitation Contribution (+/-): 0.2300 % / 1.1532 % ||T1||/||T2|| : 8.4437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.925454 | | 1 2 | 2 2 | 73 | | 0.293521 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.033211 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.038193 | | 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.023662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198612 Printed all double excitations greater than 0.023522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6740 % Double Excitation Contribution (+/-): 0.2805 % / 1.0455 % ||T1||/||T2|| : 8.6264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.282432 | | 1 2 | 2 2 | 73 | | 0.899504 | | 1 2 | 3 2 | 74 | | 0.275971 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.024231 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.026589 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.025163 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.023599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198670 Printed all double excitations greater than 0.023030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6347 % Double Excitation Contribution (+/-): 0.2595 % / 1.1059 % ||T1||/||T2|| : 8.4995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.268421 | | 1 2 | 3 2 | 74 | | 0.946428 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.031159 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.032802 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.030414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.023370 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= 0.446120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277093 7.540082 2 0.446192 12.141503 Converged root to diff. -0.000072 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.933797429405274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6258 % Double Excitation Contribution (+/-): 0.2284 % / 1.1458 % ||T1||/||T2|| : 8.4717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.925562 | | 1 2 | 2 2 | 73 | | 0.293373 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.033036 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.037931 | | 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.023582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198621 Printed all double excitations greater than 0.023445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6838 % Double Excitation Contribution (+/-): 0.2778 % / 1.0384 % ||T1||/||T2|| : 8.6589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.282342 | | 1 2 | 2 2 | 73 | | 0.899594 | | 1 2 | 3 2 | 74 | | 0.275947 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.024026 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.026412 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.025057 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.023467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198679 Printed all double excitations greater than 0.022945 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277285 7.545311 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277285 7.545312 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.102704363690520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6402 % Double Excitation Contribution (+/-): 0.2259 % / 1.1339 % ||T1||/||T2|| : 8.5171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.925716 | | 1 2 | 2 2 | 73 | | 0.293166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.032770 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.037476 | | 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.023436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198636 Printed all double excitations greater than 0.023322 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.557822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2979845340 8.1085716433 2 0.4698424008 12.7850620863 3 0.5554828527 15.1154573271 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.082004949217605 @@ 3 2 -459.910147082416017 @@ 3 3 -459.824506630510257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4070 % Double Excitation Contribution : 5.5930 % ||T1||/||T2|| : 4.1085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.928406 | | 1 3 | 2 2 | 81 | | 0.224344 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.057438 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.088632 | | 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.050254 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.048009 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.062855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.194327 Printed all double excitations greater than 0.047299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9216 % Double Excitation Contribution : 5.0784 % ||T1||/||T2|| : 4.3233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.224874 | | 1 3 | 2 2 | 81 | | 0.913966 | | 1 3 | 3 2 | 82 | | 0.210066 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.046792 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.076806 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.046885 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.056477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194855 Printed all double excitations greater than 0.045070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0575 % Double Excitation Contribution : 4.9425 % ||T1||/||T2|| : 4.3855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.213931 | | 1 3 | 3 2 | 82 | | 0.945378 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.049259 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.059041 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.088709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.194995 Printed all double excitations greater than 0.044464 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= 0.555483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297987 8.108636 2 0.469843 12.785089 3 0.555484 15.115500 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.824505048918923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4070 % Double Excitation Contribution : 5.5930 % ||T1||/||T2|| : 4.1085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.928408 | | 1 3 | 2 2 | 81 | | 0.224336 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.057439 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.088633 | | 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.050254 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.048009 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.062855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.194327 Printed all double excitations greater than 0.047299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9216 % Double Excitation Contribution : 5.0784 % ||T1||/||T2|| : 4.3233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.224863 | | 1 3 | 2 2 | 81 | | 0.913969 | | 1 3 | 3 2 | 82 | | 0.210063 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.046792 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.076806 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.046886 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.056477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194855 Printed all double excitations greater than 0.045070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0575 % Double Excitation Contribution : 4.9425 % ||T1||/||T2|| : 4.3855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.213924 | | 1 3 | 3 2 | 82 | | 0.945380 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.049259 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.059041 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.088710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.194995 Printed all double excitations greater than 0.044464 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= 0.469843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298115 8.112125 2 0.469931 12.787473 Converged root to diff. -0.000088 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.910058482857949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4405 % Double Excitation Contribution : 5.5595 % ||T1||/||T2|| : 4.1216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.928638 | | 1 3 | 2 2 | 81 | | 0.224156 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.057305 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.088069 | | 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.050087 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.047700 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.062564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.194361 Printed all double excitations greater than 0.047157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9515 % Double Excitation Contribution : 5.0485 % ||T1||/||T2|| : 4.3368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.224758 | | 1 3 | 2 2 | 81 | | 0.914156 | | 1 3 | 3 2 | 82 | | 0.210070 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.046541 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.076493 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.046787 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.056090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194886 Printed all double excitations greater than 0.044938 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298360 8.118788 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298360 8.118782 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.081629725402081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4990 % Double Excitation Contribution : 5.5010 % ||T1||/||T2|| : 4.1447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.929029 | | 1 3 | 2 2 | 81 | | 0.223876 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.057068 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.087081 | | 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.049781 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.047178 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.062076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.194421 Printed all double excitations greater than 0.046909 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.543068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2769802461 7.5370158944 2 0.4461210603 12.1395715765 3 0.5411865355 14.7264347477 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.103009237145329 @@ 3 2 -459.933868422899138 @@ 3 3 -459.838802947681017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6168 % Double Excitation Contribution (+/-): 0.2300 % / 1.1532 % ||T1||/||T2|| : 8.4437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.925452 | | 1 3 | 2 2 | 81 | | 0.293529 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.038193 | | 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.023662 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.033210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198612 Printed all double excitations greater than 0.023522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6740 % Double Excitation Contribution (+/-): 0.2805 % / 1.0455 % ||T1||/||T2|| : 8.6264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.282443 | | 1 3 | 2 2 | 81 | | 0.899500 | | 1 3 | 3 2 | 82 | | 0.275975 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.023599 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.025163 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.024231 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.026589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198670 Printed all double excitations greater than 0.023030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6347 % Double Excitation Contribution (+/-): 0.2595 % / 1.1059 % ||T1||/||T2|| : 8.4995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.268429 | | 1 3 | 3 2 | 82 | | 0.946426 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.031159 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.030414 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.032802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.023370 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= 0.541187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276980 7.536999 2 0.446120 12.139531 3 0.541186 14.726417 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.838803608067735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6168 % Double Excitation Contribution (+/-): 0.2300 % / 1.1532 % ||T1||/||T2|| : 8.4437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.925454 | | 1 3 | 2 2 | 81 | | 0.293521 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.038193 | | 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.023662 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.033211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198612 Printed all double excitations greater than 0.023522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6740 % Double Excitation Contribution (+/-): 0.2805 % / 1.0455 % ||T1||/||T2|| : 8.6264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.282432 | | 1 3 | 2 2 | 81 | | 0.899504 | | 1 3 | 3 2 | 82 | | 0.275971 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.023599 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.025163 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.024231 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.026589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198670 Printed all double excitations greater than 0.023030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6347 % Double Excitation Contribution (+/-): 0.2595 % / 1.1059 % ||T1||/||T2|| : 8.4995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.268421 | | 1 3 | 3 2 | 82 | | 0.946428 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.031159 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.030414 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.032802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.023370 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= 0.446120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277093 7.540082 2 0.446192 12.141503 Converged root to diff. -0.000072 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.933797429405274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6258 % Double Excitation Contribution (+/-): 0.2284 % / 1.1458 % ||T1||/||T2|| : 8.4717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.925562 | | 1 3 | 2 2 | 81 | | 0.293373 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.037931 | | 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.023582 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.033036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198621 Printed all double excitations greater than 0.023445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6838 % Double Excitation Contribution (+/-): 0.2778 % / 1.0384 % ||T1||/||T2|| : 8.6589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.282342 | | 1 3 | 2 2 | 81 | | 0.899594 | | 1 3 | 3 2 | 82 | | 0.275947 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.023467 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.025057 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.024026 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.026412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198679 Printed all double excitations greater than 0.022945 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277285 7.545311 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277285 7.545312 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.102704363690520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6402 % Double Excitation Contribution (+/-): 0.2259 % / 1.1339 % ||T1||/||T2|| : 8.5171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.925716 | | 1 3 | 2 2 | 81 | | 0.293166 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.037476 | | 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.023436 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.032770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198636 Printed all double excitations greater than 0.023322 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.640193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6019945301 16.3811044509 2 0.6041590213 16.4400032527 3 0.6393551032 17.3977373599 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.777994953114955 @@ 4 2 -459.775830461910630 @@ 4 3 -459.740634380012409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2544 % Double Excitation Contribution : 4.7456 % ||T1||/||T2|| : 4.4802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.685437 | | 3 2 | 1 2 | 31 | | 0.685437 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060190 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.050847 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060190 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.050847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195197 Printed all double excitations greater than 0.043569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5398 % Double Excitation Contribution : 4.4602 % ||T1||/||T2|| : 4.6283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.682957 | | 3 2 | 1 2 | 31 | | 0.682957 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.048161 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.048161 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.048161 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.048161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.195489 Printed all double excitations greater than 0.042238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6412 % Double Excitation Contribution : 4.3588 % ||T1||/||T2|| : 4.6843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.682229 | | 3 2 | 2 2 | 32 | | 0.682229 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009757 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009757 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.011196 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.011196 | | 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.009760 | | 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.009760 | | 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | -0.013247 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.020504 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.041016 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | -0.016168 | | 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | 0.009391 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.041016 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009391 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.014546 | | 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | -0.018504 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.014546 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.018504 | | 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | -0.009685 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.041016 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.014546 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009391 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.018504 | | 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | 0.013247 | | 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | 0.009685 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.020504 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.041016 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.014546 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | 0.016168 | | 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | 0.009391 | | 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | -0.018504 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.028164 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.016171 | | 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | 0.014971 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.008577 | | 1 1 3 2 | 1 5 2 1 | 80 55 | 5480 | -0.010007 | | 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | 0.028164 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.028164 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.016171 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.016171 | | 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | 0.014971 | | 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | -0.014971 | | 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | 0.028164 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.016171 | | 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | 0.014971 | | 1 1 3 2 | 20 13 1 2 | 78 84 | 8378 | -0.008577 | | 1 1 3 2 | 1 13 2 2 | 80 84 | 8380 | -0.010007 | | 1 1 3 2 | 18 15 1 2 | 76 86 | 8576 | -0.008577 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.008577 | | 1 1 3 2 | 18 17 1 2 | 76 88 | 8776 | -0.010007 | | 1 1 3 2 | 18 17 2 2 | 97 88 | 8797 | 0.010007 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.027825 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.009406 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.027825 | | 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | -0.011630 | | 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | 0.014061 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.012916 | | 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | 0.012577 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.016663 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.009797 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.011604 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.011444 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011723 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.009336 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.013533 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.011978 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.012274 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | 0.011444 | | 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | -0.009911 | | 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | -0.011723 | | 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | -0.008896 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.017824 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.008973 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.016663 | | 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | -0.008383 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.027825 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.011444 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011723 | | 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | -0.008746 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.009336 | | 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | -0.014759 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.017553 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.030764 | | 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | 0.012577 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.012372 | | 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | -0.008687 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.016663 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010845 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.022944 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.019317 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.015171 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.016663 | | 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | 0.008746 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.009336 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.013533 | | 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | 0.014759 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.017553 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.009406 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.027825 | | 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | 0.011630 | | 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | -0.014061 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.009336 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.011978 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.012274 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.011444 | | 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | 0.009911 | | 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | -0.011723 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.012916 | | 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | -0.012577 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.016663 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.022944 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.019317 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.015171 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.016663 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.011604 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.030764 | | 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | -0.012577 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.012372 | | 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | 0.008687 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.016663 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010845 | | 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | 0.008896 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.017824 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.008973 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.009797 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.016663 | | 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | 0.008383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195593 Printed all double excitations greater than 0.008351 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= 0.639355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601995 16.381125 2 0.604160 16.440019 3 0.639356 17.397754 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 -459.740633770478610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2544 % Double Excitation Contribution : 4.7456 % ||T1||/||T2|| : 4.4802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.685437 | | 3 2 | 1 2 | 31 | | 0.685437 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060190 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.050847 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060190 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.050847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195197 Printed all double excitations greater than 0.043569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5398 % Double Excitation Contribution : 4.4602 % ||T1||/||T2|| : 4.6283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.682957 | | 3 2 | 1 2 | 31 | | 0.682957 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.048161 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.048161 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.048161 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.048161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.195489 Printed all double excitations greater than 0.042238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6412 % Double Excitation Contribution : 4.3588 % ||T1||/||T2|| : 4.6843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.682229 | | 3 2 | 2 2 | 32 | | 0.682229 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009757 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009757 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.011196 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.011196 | | 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.009760 | | 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.009760 | | 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | -0.013247 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.020504 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.041016 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | -0.016168 | | 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | 0.009391 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.041016 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009391 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.014546 | | 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | -0.018504 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.014546 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.018504 | | 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | -0.009685 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.041016 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.014546 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009391 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.018504 | | 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | 0.013247 | | 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | 0.009685 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.020504 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.041016 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.014546 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | 0.016168 | | 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | 0.009391 | | 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | -0.018504 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.028164 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.016171 | | 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | 0.014971 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.008577 | | 1 1 3 2 | 1 5 2 1 | 80 55 | 5480 | -0.010007 | | 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | 0.028164 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.028164 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.016171 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.016171 | | 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | 0.014971 | | 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | -0.014971 | | 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | 0.028164 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.016171 | | 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | 0.014971 | | 1 1 3 2 | 20 13 1 2 | 78 84 | 8378 | -0.008577 | | 1 1 3 2 | 1 13 2 2 | 80 84 | 8380 | -0.010007 | | 1 1 3 2 | 18 15 1 2 | 76 86 | 8576 | -0.008577 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.008577 | | 1 1 3 2 | 18 17 1 2 | 76 88 | 8776 | -0.010007 | | 1 1 3 2 | 18 17 2 2 | 97 88 | 8797 | 0.010007 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.027825 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.009406 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.027825 | | 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | -0.011630 | | 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | 0.014061 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.012916 | | 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | 0.012577 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.016663 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.009797 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.011604 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.011444 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011723 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.009336 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.013533 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.011978 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.012274 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | 0.011444 | | 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | -0.009911 | | 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | -0.011723 | | 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | -0.008896 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.017824 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.008973 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.016663 | | 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | -0.008383 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.027825 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.011444 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011723 | | 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | -0.008746 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.009336 | | 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | -0.014759 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.017553 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.030764 | | 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | 0.012577 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.012372 | | 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | -0.008687 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.016663 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010845 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.022944 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.019317 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.015171 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.016663 | | 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | 0.008746 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.009336 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.013533 | | 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | 0.014759 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.017553 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.009406 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.027825 | | 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | 0.011630 | | 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | -0.014061 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.009336 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.011978 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.012274 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.011444 | | 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | 0.009911 | | 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | -0.011723 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.012916 | | 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | -0.012577 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.016663 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.022944 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.019317 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.015171 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.016663 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.011604 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.030764 | | 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | -0.012577 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.012372 | | 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | 0.008687 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.016663 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010845 | | 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | 0.008896 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.017824 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.008973 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.009797 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.016663 | | 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | 0.008383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195593 Printed all double excitations greater than 0.008351 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= 0.604160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.602038 16.382278 2 0.604196 16.441010 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.775793453714527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2664 % Double Excitation Contribution : 4.7336 % ||T1||/||T2|| : 4.4862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.685481 | | 3 2 | 1 2 | 31 | | 0.685481 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060138 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.050784 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060138 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.050784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195209 Printed all double excitations greater than 0.043514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5475 % Double Excitation Contribution : 4.4525 % ||T1||/||T2|| : 4.6324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.682985 | | 3 2 | 1 2 | 31 | | 0.682985 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.048099 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.048099 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.048099 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.048099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.195497 Printed all double excitations greater than 0.042202 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.602038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.602039 16.382328 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 -459.777950004051775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2664 % Double Excitation Contribution : 4.7336 % ||T1||/||T2|| : 4.4862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.685481 | | 3 2 | 1 2 | 31 | | 0.685481 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060138 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.050784 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060138 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.050784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195209 Printed all double excitations greater than 0.043514 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.614317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5840224664 15.8920597205 2 0.6055100525 16.4767666820 3 0.6139082709 16.7052938286 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.795967016816292 @@ 4 2 -459.774479430702286 @@ 4 3 -459.766081212337951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9052 % Double Excitation Contribution (+/-): 0.1984 % / 0.8965 % ||T1||/||T2|| : 9.5046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.690542 | | 3 2 | 1 2 | 31 | | 0.690542 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022637 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5610 % Double Excitation Contribution (+/-): 0.2213 % / 1.2177 % ||T1||/||T2|| : 8.2760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.694734 | | 3 2 | 1 2 | 31 | | 0.694734 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028907 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9938 % Double Excitation Contribution (+/-): 0.1604 % / 0.8457 % ||T1||/||T2|| : 9.9190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.687316 | | 3 2 | 2 2 | 32 | | 0.687316 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.020729 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.020729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020062 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= 0.613908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.584022 15.892060 2 0.605510 16.476765 3 0.613908 16.705295 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 -459.766081155138409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9052 % Double Excitation Contribution (+/-): 0.1984 % / 0.8965 % ||T1||/||T2|| : 9.5046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.690542 | | 3 2 | 1 2 | 31 | | 0.690542 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022637 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5610 % Double Excitation Contribution (+/-): 0.2213 % / 1.2177 % ||T1||/||T2|| : 8.2760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.694734 | | 3 2 | 1 2 | 31 | | 0.694734 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028907 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9938 % Double Excitation Contribution (+/-): 0.1604 % / 0.8457 % ||T1||/||T2|| : 9.9190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.687316 | | 3 2 | 2 2 | 32 | | 0.687316 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.020729 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.020729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020062 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= 0.605510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.584022 15.892057 2 0.605509 16.476738 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 -459.774480467249418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9052 % Double Excitation Contribution (+/-): 0.1984 % / 0.8965 % ||T1||/||T2|| : 9.5046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.690542 | | 3 2 | 1 2 | 31 | | 0.690542 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022637 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5610 % Double Excitation Contribution (+/-): 0.2213 % / 1.2177 % ||T1||/||T2|| : 8.2760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.694734 | | 3 2 | 1 2 | 31 | | 0.694734 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028907 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023992 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.584022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.584050 15.892817 Converged root to diff. -0.000028 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.795939196790073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9067 % Double Excitation Contribution (+/-): 0.1980 % / 0.8952 % ||T1||/||T2|| : 9.5116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.690548 | | 3 2 | 1 2 | 31 | | 0.690548 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022615 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020912 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.1070850805 Total MP2 energy: -460.3530362931 Total CC2 energy: -460.3539104548 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4761039 | 12.95545 | 104492.725 | 96.99 | | ^1A1 | 2 | 0.6093169 | 16.58036 | 133729.609 | 97.81 | | ^1A1 | 3 | 0.6306316 | 17.16036 | 138407.639 | 97.08 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3867803 | 10.52483 | 84888.465 | 99.36 | | ^3A1 | 2 | 0.5591692 | 15.21577 | 122723.448 | 99.50 | | ^3A1 | 3 | 0.5729140 | 15.58978 | 125740.091 | 99.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3046440 | 8.28979 | 66861.630 | 96.82 | | ^1B1 | 2 | 0.4754582 | 12.93788 | 104351.010 | 96.93 | | ^1B1 | 3 | 0.5626182 | 15.30962 | 123480.421 | 97.11 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2814563 | 7.65882 | 61772.516 | 99.13 | | ^3B1 | 2 | 0.4498706 | 12.24160 | 98735.173 | 99.12 | | ^3B1 | 3 | 0.5468009 | 14.87921 | 120008.935 | 99.16 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3046440 | 8.28979 | 66861.630 | 96.82 | | ^1B2 | 2 | 0.4754582 | 12.93788 | 104351.010 | 96.93 | | ^1B2 | 3 | 0.5626182 | 15.30962 | 123480.421 | 97.11 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2814563 | 7.65882 | 61772.516 | 99.13 | | ^3B2 | 2 | 0.4498706 | 12.24160 | 98735.173 | 99.12 | | ^3B2 | 3 | 0.5468009 | 14.87921 | 120008.935 | 99.16 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6093170 | 16.58036 | 133729.626 | 97.40 | | ^1A2 | 2 | 0.6117706 | 16.64712 | 134268.120 | 97.53 | | ^1A2 | 3 | 0.6476824 | 17.62433 | 142149.846 | 97.65 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5891080 | 16.03044 | 129294.250 | 99.32 | | ^3A2 | 2 | 0.6135635 | 16.69591 | 134661.625 | 99.21 | | ^3A2 | 3 | 0.6189611 | 16.84279 | 135846.267 | 99.41 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8778065660 2 ^1A1 -459.7445935191 3 ^1A1 -459.7232788442 1 ^3A1 -459.9671301453 2 ^3A1 -459.7947412752 3 ^3A1 -459.7809964406 1 ^1B1 -460.0492664513 2 ^1B1 -459.8784522644 3 ^1B1 -459.7912922537 1 ^3B1 -460.0724541598 2 ^3B1 -459.9040399030 3 ^3B1 -459.8071095088 1 ^1B2 -460.0492664513 2 ^1B2 -459.8784522644 3 ^1B2 -459.7912922537 1 ^3B2 -460.0724541598 2 ^3B2 -459.9040399030 3 ^3B2 -459.8071095088 1 ^1A2 -459.7445934409 2 ^1A2 -459.7421398817 3 ^1A2 -459.7062280939 1 ^3A2 -459.7648024984 2 ^3A2 -459.7403469412 3 ^3A2 -459.7349493157 Total SCF energy: -460.1070850805 Total RSTAR energy: -460.3539104548 Total CCSD energy: -460.3712990569 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4726170 | 12.86056 | 103727.448 | 95.63 | | ^1A1 | 2 | 0.6039660 | 16.43475 | 132555.220 | 96.62 | | ^1A1 | 3 | 0.6246516 | 16.99763 | 137095.170 | 95.47 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3835845 | 10.43787 | 84187.075 | 99.11 | | ^3A1 | 2 | 0.5570463 | 15.15800 | 122257.532 | 99.31 | | ^3A1 | 3 | 0.5696239 | 15.50025 | 125017.989 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3010045 | 8.19075 | 66062.859 | 95.36 | | ^1B1 | 2 | 0.4718052 | 12.83847 | 103549.266 | 95.74 | | ^1B1 | 3 | 0.5578224 | 15.17912 | 122427.859 | 95.83 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2789454 | 7.59049 | 61221.432 | 98.85 | | ^3B1 | 2 | 0.4473815 | 12.17387 | 98188.883 | 98.91 | | ^3B1 | 3 | 0.5430681 | 14.77764 | 119189.680 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3010045 | 8.19075 | 66062.859 | 95.36 | | ^1B2 | 2 | 0.4718052 | 12.83847 | 103549.266 | 95.74 | | ^1B2 | 3 | 0.5578224 | 15.17912 | 122427.859 | 95.83 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2789454 | 7.59049 | 61221.432 | 98.85 | | ^3B2 | 2 | 0.4473815 | 12.17387 | 98188.883 | 98.91 | | ^3B2 | 3 | 0.5430681 | 14.77764 | 119189.680 | 98.88 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6039659 | 16.43475 | 132555.185 | 96.01 | | ^1A2 | 2 | 0.6059760 | 16.48944 | 132996.349 | 96.18 | | ^1A2 | 3 | 0.6401925 | 17.42053 | 140506.021 | 96.16 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5854591 | 15.93115 | 128493.415 | 99.07 | | ^3A2 | 2 | 0.6070903 | 16.51977 | 133240.920 | 98.83 | | ^3A2 | 3 | 0.6143173 | 16.71642 | 134827.063 | 99.13 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8986820255 2 ^1A1 -459.7673330279 3 ^1A1 -459.7466474929 1 ^3A1 -459.9877145147 2 ^3A1 -459.8142527507 3 ^3A1 -459.8016751790 1 ^1B1 -460.0702945227 2 ^1B1 -459.8994938836 3 ^1B1 -459.8134766823 1 ^3B1 -460.0923536863 2 ^3B1 -459.9239175854 3 ^3B1 -459.8282309102 1 ^1B2 -460.0702945227 2 ^1B2 -459.8994938836 3 ^1B2 -459.8134766823 1 ^3B2 -460.0923536863 2 ^3B2 -459.9239175854 3 ^3B2 -459.8282309102 1 ^1A2 -459.7673331876 2 ^1A2 -459.7653230969 3 ^1A2 -459.7311065152 1 ^3A2 -459.7858399771 2 ^3A2 -459.7642087497 3 ^3A2 -459.7569817509 Total SCF energy: -460.1070850805 Total RSTAR energy: -460.3712990569 Total CC3 energy: -460.3799894832 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4702869 | 12.79716 | 103216.052 | 94.78 | | ^1A1 | 2 | 0.6020421 | 16.38240 | 132132.974 | 95.99 | | ^1A1 | 3 | 0.6229281 | 16.95073 | 136716.906 | 94.59 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3832882 | 10.42980 | 84122.038 | 98.97 | | ^3A1 | 2 | 0.5563073 | 15.13789 | 122095.342 | 99.20 | | ^3A1 | 3 | 0.5687752 | 15.47716 | 124831.717 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2983598 | 8.11878 | 65482.397 | 94.50 | | ^1B1 | 2 | 0.4699310 | 12.78747 | 103137.932 | 94.95 | | ^1B1 | 3 | 0.5554844 | 15.11550 | 121914.740 | 95.06 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2772851 | 7.54531 | 60857.049 | 98.64 | | ^3B1 | 2 | 0.4461921 | 12.14150 | 97927.836 | 98.68 | | ^3B1 | 3 | 0.5411859 | 14.72642 | 118776.569 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2983598 | 8.11878 | 65482.397 | 94.50 | | ^1B2 | 2 | 0.4699310 | 12.78747 | 103137.932 | 94.95 | | ^1B2 | 3 | 0.5554844 | 15.11550 | 121914.740 | 95.06 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2772851 | 7.54531 | 60857.049 | 98.64 | | ^3B2 | 2 | 0.4461921 | 12.14150 | 97927.836 | 98.68 | | ^3B2 | 3 | 0.5411859 | 14.72642 | 118776.569 | 98.63 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6020395 | 16.38233 | 132132.392 | 95.27 | | ^1A2 | 2 | 0.6041960 | 16.44101 | 132605.700 | 95.55 | | ^1A2 | 3 | 0.6393557 | 17.39775 | 140322.358 | 95.64 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5840503 | 15.89282 | 128184.220 | 98.91 | | ^3A2 | 2 | 0.6055090 | 16.47674 | 132893.867 | 98.56 | | ^3A2 | 3 | 0.6139083 | 16.70530 | 134737.303 | 98.99 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9097025436 2 ^1A1 -459.7779473508 3 ^1A1 -459.7570614168 1 ^3A1 -459.9967012711 2 ^3A1 -459.8236821662 3 ^3A1 -459.8112143237 1 ^1B1 -460.0816297254 2 ^1B1 -459.9100584829 3 ^1B1 -459.8245050489 1 ^3B1 -460.1027043637 2 ^3B1 -459.9337974294 3 ^3B1 -459.8388036081 1 ^1B2 -460.0816297254 2 ^1B2 -459.9100584829 3 ^1B2 -459.8245050489 1 ^3B2 -460.1027043637 2 ^3B2 -459.9337974294 3 ^3B2 -459.8388036081 1 ^1A2 -459.7779500041 2 ^1A2 -459.7757934537 3 ^1A2 -459.7406337705 1 ^3A2 -459.7959391968 2 ^3A2 -459.7744804672 3 ^3A2 -459.7660811551 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 4715.992 1201.106 Date and time (Linux) : Thu Jan 16 09:50:55 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 18 minutes 37 seconds Total wall time used in DALTON: 20 minutes 1 second Date and time (Linux) : Thu Jan 16 09:50:55 2020 Host name : nazare094.cluster