************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:26:03 2019 Host name : nazare064.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.900 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 1.24308290 Isotope 1 6 : 0.00000000 0.00000000 -1.65691710 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f] O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.6569171044 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2430828956 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 16.146645 0.000000 1.000000 0.000000 IC 16.146645 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 31299.32 MHz ( 1.044033 cm-1) @ Nuclear repulsion energy : 16.551724137931 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C pz 7 6 C pz 10 7 C pz 13 8 C dxx 14 9 C dyy 17 10 C dzz 19 11 C dxx 20 12 C dyy 23 13 C dzz 25 14 C fxxz 28 15 C fyyz 33 16 C fzzz 35 17 O s 36 18 O s 37 19 O s 38 20 O s 39 21 O pz 42 22 O pz 45 23 O pz 48 24 O dxx 49 25 O dyy 52 26 O dzz 54 27 O dxx 55 28 O dyy 58 29 O dzz 60 30 O fxxz 63 31 O fyyz 68 32 O fzzz 70 Symmetry B1 ( 2) 33 C px 5 34 C px 8 35 C px 11 36 C dxz 16 37 C dxz 22 38 C fxxx 26 39 C fxyy 29 40 C fxzz 31 41 O px 40 42 O px 43 43 O px 46 44 O dxz 51 45 O dxz 57 46 O fxxx 61 47 O fxyy 64 48 O fxzz 66 Symmetry B2 ( 3) 49 C py 6 50 C py 9 51 C py 12 52 C dyz 18 53 C dyz 24 54 C fxxy 27 55 C fyyy 32 56 C fyzz 34 57 O py 41 58 O py 44 59 O py 47 60 O dyz 53 61 O dyz 59 62 O fxxy 62 63 O fyyy 67 64 O fyzz 69 Symmetry A2 ( 4) 65 C dxy 15 66 C dxy 21 67 C fxyz 30 68 O dxy 50 69 O dxy 56 70 O fxyz 65 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.00316054 0.00803329 0.02679616 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.57 seconds Total CPU time used in HERMIT: 0.61 seconds Total wall time used in HERMIT: 0.17 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.682052 -11.340123 -1.412909 -0.805265 -0.516185 -0.248366 Huckel EWMO eigenvalues for symmetry : 2 -0.658336 -0.364764 Huckel EWMO eigenvalues for symmetry : 3 -0.658336 -0.364764 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:26:03 2019 Host name : nazare064.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.20 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -112.345342118 1.99D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.997902 @ MULPOP C 0.87; O -0.87; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.421621720 1.72D+00 -7.63D-02 5 1 1 0 Virial theorem: -V/T = 2.021362 @ MULPOP C -0.17; O 0.17; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.560689914 1.75D-01 -1.39D-01 5 1 1 0 Virial theorem: -V/T = 2.008376 @ MULPOP C 0.33; O -0.33; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.563882567 8.89D-02 -3.19D-03 5 1 1 0 Virial theorem: -V/T = 2.008880 @ MULPOP C 0.38; O -0.38; 4 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 5 -112.565115399 4.42D-02 -1.23D-03 5 1 1 0 Virial theorem: -V/T = 2.008888 @ MULPOP C 0.38; O -0.38; 5 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 6 -112.565818442 2.25D-02 -7.03D-04 5 1 1 0 Virial theorem: -V/T = 2.008804 @ MULPOP C 0.38; O -0.38; 6 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 7 -112.565992499 2.80D-03 -1.74D-04 5 1 1 0 Virial theorem: -V/T = 2.008783 @ MULPOP C 0.38; O -0.38; ----------------------------------------------------------------------------- @ 8 -112.565994781 6.33D-04 -2.28D-06 5 1 1 0 Virial theorem: -V/T = 2.008767 @ MULPOP C 0.38; O -0.38; ----------------------------------------------------------------------------- @ 9 -112.565994855 8.61D-05 -7.38D-08 5 1 1 0 Virial theorem: -V/T = 2.008765 @ MULPOP C 0.38; O -0.38; ----------------------------------------------------------------------------- @ 10 -112.565994855 5.42D-06 -5.10D-10 5 1 1 0 Virial theorem: -V/T = 2.008765 @ MULPOP C 0.38; O -0.38; ----------------------------------------------------------------------------- @ 11 -112.565994855 1.08D-06 -3.07D-12 5 1 1 0 Virial theorem: -V/T = 2.008765 @ MULPOP C 0.38; O -0.38; ----------------------------------------------------------------------------- @ 12 -112.565994855 3.87D-07 -5.68D-14 5 1 1 0 @ *** DIIS converged in 12 iterations ! @ Converged SCF energy, gradient: -112.565994855226 3.87D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.64866939 -11.50446358 -1.29861347 -0.79755527 -0.54025369 0.22588576 0.27354739 0.44462196 0.67810336 0.80043771 0.98979982 1.15678044 1.27998562 1.75641141 2.08314355 2.53046639 2.69831597 2.92695862 3.17372935 3.20565093 3.48834106 4.14282441 5.10237290 5.62338130 5.69620637 2 B1 -0.50734502 0.01575858 0.40906216 0.79743595 0.92939788 1.76562902 2.05770366 2.86402260 3.04790066 3.34798365 3.61514665 3.82277419 5.56508235 5.90941888 7.02016475 7.26214247 3 B2 -0.50734502 0.01575858 0.40906216 0.79743595 0.92939788 1.76562902 2.05770366 2.86402260 3.04790066 3.34798365 3.61514665 3.82277419 5.56508235 5.90941888 7.02016475 7.26214247 4 A2 0.80043771 1.75641141 2.92695862 3.17372935 5.62338130 6.72560832 E(LUMO) : 0.01575858 au (symmetry 3) - E(HOMO) : -0.50734502 au (symmetry 3) ------------------------------------------ gap : 0.52310360 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.385 0.077 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.565994855226 @ Nuclear repulsion: 16.551724137931 @ Electronic energy: -129.117718993157 @ Final gradient norm: 0.000000387147 Date and time (Linux) : Wed Oct 9 15:26:03 2019 Host name : nazare064.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0005 0.9970 -0.0073 -0.0007 0.0050 0.0015 0.0013 2 C :s 0.0018 -0.0133 0.2775 0.8934 0.3407 0.3153 0.3894 3 C :s -0.0006 0.0036 -0.0011 0.0266 -0.0022 0.0395 0.9111 4 C :s 0.0007 -0.0007 -0.0529 -0.1307 0.1404 0.7584 -4.3308 5 C :pz -0.0007 0.0068 0.1718 -0.0355 -0.7008 0.4842 -0.1154 6 C :pz 0.0017 -0.0070 -0.0213 0.0081 0.0248 -0.1899 -0.2459 7 C :pz 0.0011 -0.0024 -0.0421 -0.0203 0.1101 1.3418 -0.0644 8 C :dxx -0.0001 0.0009 -0.0029 0.0020 0.0036 0.0148 0.1089 9 C :dyy -0.0001 0.0009 -0.0029 0.0020 0.0036 0.0148 0.1089 10 C :dzz -0.0000 0.0012 0.0081 0.0056 -0.0121 -0.0188 0.1106 11 C :dxx -0.0003 0.0020 -0.0060 0.0086 -0.0014 0.0133 0.6867 12 C :dyy -0.0003 0.0020 -0.0060 0.0086 -0.0014 0.0133 0.6867 13 C :dzz 0.0005 0.0012 0.0099 0.0155 -0.0205 0.0935 0.6803 14 C :fxxz -0.0002 0.0003 -0.0000 -0.0009 -0.0009 0.0190 0.0135 15 C :fyyz -0.0002 0.0003 -0.0000 -0.0009 -0.0009 0.0190 0.0135 16 C :fzzz 0.0001 0.0001 0.0031 0.0009 -0.0015 0.0220 0.0142 17 O :s 0.9958 0.0000 -0.0073 -0.0013 0.0018 0.0291 -0.0182 18 O :s -0.0156 0.0005 0.8758 -0.3721 0.1255 -0.2109 0.0442 19 O :s 0.0052 -0.0003 0.0025 -0.0028 -0.0020 0.0995 -0.0407 20 O :s -0.0017 0.0022 -0.0297 -0.0741 0.0823 -1.6397 0.6652 21 O :pz -0.0039 0.0004 -0.0756 -0.3668 0.6160 0.4753 0.0151 22 O :pz 0.0037 -0.0024 -0.0114 0.0113 -0.0176 -0.0992 0.1027 23 O :pz 0.0021 -0.0011 0.0136 0.0251 0.0150 0.6973 -0.1571 26 O :dzz 0.0013 -0.0000 0.0026 0.0027 -0.0038 0.0119 -0.0023 27 O :dxx 0.0025 -0.0002 -0.0002 -0.0018 0.0002 0.0975 -0.0444 28 O :dyy 0.0025 -0.0002 -0.0002 -0.0018 0.0002 0.0975 -0.0444 29 O :dzz 0.0020 0.0004 0.0078 0.0096 -0.0182 0.0606 -0.0173 Orbital 8 9 10 11 12 13 14 1 C :s 0.0467 0.0908 0.0000 0.0510 0.4161 0.4424 0.0000 2 C :s 0.4172 0.3335 0.0000 0.3279 2.2659 2.2442 0.0000 3 C :s 0.1363 0.1493 -0.0000 -0.1862 -1.0771 -0.8530 -0.0000 4 C :s -1.3121 -0.5412 0.0000 -2.1744 3.3138 0.2885 -0.0000 5 C :pz 0.6660 -0.1968 0.0000 0.2437 0.3622 -1.1049 0.0000 6 C :pz 0.8814 0.7684 -0.0000 -1.1075 -0.3152 0.9676 0.0000 7 C :pz -1.8177 -0.0239 0.0000 -1.5345 1.0587 -0.8294 0.0000 8 C :dxx 0.0108 0.0101 0.0136 -0.0212 -0.1411 -0.1235 -0.0079 9 C :dyy 0.0108 0.0101 -0.0136 -0.0212 -0.1411 -0.1235 0.0079 10 C :dzz 0.0240 0.0117 -0.0000 -0.0169 -0.1587 -0.0943 -0.0000 11 C :dxx 0.1662 0.0276 -0.5010 -0.1024 -1.2254 -0.5018 -0.0988 12 C :dyy 0.1662 0.0276 0.5010 -0.1024 -1.2254 -0.5018 0.0988 13 C :dzz -0.1104 0.4885 -0.0000 -0.3089 -0.3214 -1.5820 0.0000 14 C :fxxz -0.0511 -0.0480 -0.0035 0.0501 0.0277 -0.0793 0.0618 15 C :fyyz -0.0511 -0.0480 0.0035 0.0501 0.0277 -0.0793 -0.0618 16 C :fzzz -0.0759 -0.0148 0.0000 0.0444 0.0340 -0.1084 -0.0000 17 O :s -0.0388 0.0612 0.0000 -0.1715 0.0753 -0.0444 0.0000 18 O :s -0.2344 -0.0620 0.0000 -0.9119 0.3131 -0.0968 0.0000 19 O :s -0.1301 -0.4765 0.0000 -0.9683 0.3468 -0.1175 -0.0000 20 O :s 1.6618 1.3638 -0.0000 7.0657 -3.2767 2.4516 0.0000 21 O :pz 0.5148 -0.2781 0.0000 0.0493 0.1565 -0.0672 -0.0000 22 O :pz -0.0561 -0.6110 -0.0000 0.8931 0.3217 -0.9335 0.0000 23 O :pz -0.3408 1.4585 0.0000 -2.4280 0.3596 -0.5671 0.0000 24 O :dxx -0.0111 -0.0597 -0.0005 -0.0740 0.0250 -0.0031 -0.0076 25 O :dyy -0.0111 -0.0597 0.0005 -0.0740 0.0250 -0.0031 0.0076 26 O :dzz -0.0106 -0.0399 -0.0000 -0.0936 0.0354 -0.0233 -0.0000 27 O :dxx -0.1318 -0.3193 -0.0350 -0.7729 0.2668 -0.1289 0.4952 28 O :dyy -0.1318 -0.3193 0.0350 -0.7729 0.2668 -0.1289 -0.4952 29 O :dzz -0.0346 -0.4201 0.0000 -0.7763 0.2717 0.0192 -0.0000 30 O :fxxz 0.0093 0.0417 0.0013 -0.0551 -0.0226 0.0619 -0.0042 31 O :fyyz 0.0093 0.0417 -0.0013 -0.0551 -0.0226 0.0619 0.0042 32 O :fzzz -0.0004 0.0469 -0.0000 -0.0554 -0.0163 0.0501 -0.0000 Orbital 15 1 C :s -0.1378 2 C :s -0.7771 3 C :s 0.1102 4 C :s -0.0152 5 C :pz -3.4203 6 C :pz 4.8001 7 C :pz 0.5860 8 C :dxx -0.0166 9 C :dyy -0.0166 10 C :dzz 0.0795 11 C :dxx 0.1127 12 C :dyy 0.1127 13 C :dzz 0.1892 14 C :fxxz -0.2474 15 C :fyyz -0.2474 16 C :fzzz -0.3976 17 O :s -0.0935 18 O :s -0.4823 19 O :s -0.0531 20 O :s 0.5506 21 O :pz 0.0626 22 O :pz 0.3103 23 O :pz -0.1783 27 O :dxx -0.2261 28 O :dyy -0.2261 29 O :dzz 0.4022 30 O :fxxz -0.0191 31 O :fyyz -0.0191 32 O :fzzz -0.0226 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.3368 -0.8233 -0.2390 -0.1567 0.0802 4.1076 2.0763 2 C :px 0.0131 0.1212 -1.6316 0.1998 0.0666 -6.1310 -3.4468 3 C :px -0.0066 -0.2903 1.4872 0.4135 -0.4648 -0.3743 -0.4011 4 C :dxz -0.0127 0.0039 -0.0070 -0.0016 0.0169 -0.0204 0.0832 5 C :dxz -0.0406 0.0174 -0.0282 -0.1677 -1.1047 0.2619 -0.5717 6 C :fxxx -0.0003 -0.0103 0.1094 -0.0194 -0.0019 0.4265 0.1963 7 C :fxyy -0.0003 -0.0103 0.1094 -0.0194 -0.0019 0.4265 0.1963 8 C :fxzz -0.0071 -0.0060 0.1112 -0.0005 -0.0117 0.4035 0.3777 9 O :px -0.8305 0.4678 -0.0254 0.2820 0.1050 0.1863 -0.0508 10 O :px 0.0150 -0.0769 -0.0068 1.4230 -0.4100 -0.0469 -0.0568 11 O :px -0.0478 0.1597 -0.1114 -1.4770 0.8643 -0.3358 0.4091 12 O :dxz 0.0044 0.0030 -0.0001 -0.0031 0.0197 -0.0027 0.0001 13 O :dxz 0.0228 0.0085 0.0248 -0.0071 0.0629 0.3849 -0.9560 14 O :fxxx -0.0009 0.0059 0.0013 -0.0998 0.0260 0.0073 0.0043 15 O :fxyy -0.0009 0.0059 0.0013 -0.0998 0.0260 0.0073 0.0043 16 O :fxzz -0.0040 0.0051 -0.0001 -0.0986 0.0329 0.0077 0.0079 Orbital 8 9 10 11 1 C :px -0.0000 -0.1851 -0.0784 0.0469 2 C :px 0.0000 0.2659 0.1845 2.1113 3 C :px -0.0000 0.1753 0.2773 -0.2534 4 C :dxz -0.0000 0.6813 -0.9858 0.0903 5 C :dxz 0.0000 -0.1803 0.7990 -0.3096 6 C :fxxx -0.2041 -0.0985 -0.0875 -0.2708 7 C :fxyy 0.6122 -0.0985 -0.0875 -0.2708 8 C :fxzz 0.0000 0.3417 0.2788 -0.7896 9 O :px -0.0000 -1.9960 -1.7157 -2.7566 10 O :px 0.0000 3.1271 2.6279 4.5307 11 O :px -0.0000 0.0892 -0.2221 0.4101 13 O :dxz 0.0000 0.4123 0.3452 -0.3792 14 O :fxxx -0.0029 -0.2394 -0.1770 -0.2995 15 O :fxyy 0.0087 -0.2394 -0.1770 -0.2995 16 O :fxzz -0.0000 -0.1638 -0.2009 -0.3960 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.3368 -0.8233 -0.2390 -0.1567 0.0802 4.1076 2.0763 2 C :py 0.0131 0.1212 -1.6316 0.1998 0.0666 -6.1310 -3.4468 3 C :py -0.0066 -0.2903 1.4872 0.4135 -0.4648 -0.3743 -0.4011 4 C :dyz -0.0127 0.0039 -0.0070 -0.0016 0.0169 -0.0204 0.0832 5 C :dyz -0.0406 0.0174 -0.0282 -0.1677 -1.1047 0.2619 -0.5717 6 C :fxxy -0.0003 -0.0103 0.1094 -0.0194 -0.0019 0.4265 0.1963 7 C :fyyy -0.0003 -0.0103 0.1094 -0.0194 -0.0019 0.4265 0.1963 8 C :fyzz -0.0071 -0.0060 0.1112 -0.0005 -0.0117 0.4035 0.3777 9 O :py -0.8305 0.4678 -0.0254 0.2820 0.1050 0.1863 -0.0508 10 O :py 0.0150 -0.0769 -0.0068 1.4230 -0.4100 -0.0469 -0.0568 11 O :py -0.0478 0.1597 -0.1114 -1.4770 0.8643 -0.3358 0.4091 12 O :dyz 0.0044 0.0030 -0.0001 -0.0031 0.0197 -0.0027 0.0001 13 O :dyz 0.0228 0.0085 0.0248 -0.0071 0.0629 0.3849 -0.9560 14 O :fxxy -0.0009 0.0059 0.0013 -0.0998 0.0260 0.0073 0.0043 15 O :fyyy -0.0009 0.0059 0.0013 -0.0998 0.0260 0.0073 0.0043 16 O :fyzz -0.0040 0.0051 -0.0001 -0.0986 0.0329 0.0077 0.0079 Orbital 8 9 10 11 1 C :py -0.0000 -0.1851 -0.0784 0.0469 2 C :py 0.0000 0.2659 0.1845 2.1113 3 C :py -0.0000 0.1753 0.2773 -0.2534 4 C :dyz 0.0000 0.6813 -0.9858 0.0903 5 C :dyz -0.0000 -0.1803 0.7990 -0.3096 6 C :fxxy 0.6122 -0.0985 -0.0875 -0.2708 7 C :fyyy -0.2041 -0.0985 -0.0875 -0.2708 8 C :fyzz -0.0000 0.3417 0.2788 -0.7896 9 O :py -0.0000 -1.9960 -1.7157 -2.7566 10 O :py 0.0000 3.1271 2.6279 4.5307 11 O :py 0.0000 0.0892 -0.2221 0.4101 13 O :dyz 0.0000 0.4123 0.3452 -0.3792 14 O :fxxy 0.0087 -0.2394 -0.1770 -0.2995 15 O :fyyy -0.0029 -0.2394 -0.1770 -0.2995 16 O :fyzz -0.0000 -0.1638 -0.2009 -0.3960 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy 0.0273 -0.0157 0.1495 1.1721 -0.0207 0.0264 2 C :dxy -1.0020 -0.1976 -0.0475 -0.6138 0.0714 -0.0723 3 C :fxyz -0.0069 0.1235 0.9818 -0.1279 0.1599 -0.0766 4 O :dxy -0.0009 -0.0153 -0.0138 0.0063 -0.0638 -1.1656 5 O :dxy -0.0700 0.9905 -0.2304 0.0942 0.0036 0.6037 6 O :fxyz 0.0025 -0.0084 -0.0692 0.0090 1.0018 -0.0624 Total CPU time used in SIRIUS : 0.43 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:26:03 2019 Host name : nazare064.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6487 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5045 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -112.9929583757220541 Iter. 1: Coupled cluster CC2 energy : -112.9863648303359156 Iter. 2: Coupled cluster CC2 energy : -113.0181820735495819 Iter. 3: Coupled cluster CC2 energy : -113.0530774510910277 Iter. 4: Coupled cluster CC2 energy : -113.0520087076708364 Iter. 5: Coupled cluster CC2 energy : -113.0506005021347846 Iter. 6: Coupled cluster CC2 energy : -113.0514958745816614 Iter. 7: Coupled cluster CC2 energy : -113.0513841821485670 Iter. 8: Coupled cluster CC2 energy : -113.0513441631375997 Iter. 9: Coupled cluster CC2 energy : -113.0513495327557365 Iter. 10: Coupled cluster CC2 energy : -113.0513475156836449 Iter. 11: Coupled cluster CC2 energy : -113.0513502183109011 Iter. 12: Coupled cluster CC2 energy : -113.0513501709879733 Iter. 13: Coupled cluster CC2 energy : -113.0513503694135409 Iter. 14: Coupled cluster CC2 energy : -113.0513505293572223 Iter. 15: Coupled cluster CC2 energy : -113.0513505824209801 Iter. 16: Coupled cluster CC2 energy : -113.0513506158332291 Iter. 17: Coupled cluster CC2 energy : -113.0513506185299661 CC2 energy converged to within 0.10D-07 is -113.051350618530 Final 2-norm of the CC vector function: 3.16602537D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5659948552 Total MP2 energy: -112.9929583757 Total CC2 energy: -113.0513506185 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2102813766 5.7220473318 2 0.2467194921 6.7135788923 3 0.4735694733 12.8864808875 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.841069241897273 @@ 1 2 -112.804631126405553 @@ 1 3 -112.577781145249830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0786 % Double Excitation Contribution : 7.9214 % ||T1||/||T2|| : 3.4094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.667586 | | 3 3 | 1 1 | 97 | | 0.667586 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.134526 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.063217 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.134526 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.063217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.191915 Printed all double excitations greater than 0.056290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4280 % Double Excitation Contribution : 13.5720 % ||T1||/||T2|| : 2.5235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.227557 | | 2 2 | 1 1 | 82 | | 0.610580 | | 3 3 | 1 1 | 97 | | 0.610580 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.136110 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.227223 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.136110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.185933 Printed all double excitations greater than 0.073680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7081 % Double Excitation Contribution : 8.2919 % ||T1||/||T2|| : 3.3257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.891828 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.063663 | | 1 1 1 1 | 3 1 3 2 | 57 28 | 1624 | -0.069923 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.116717 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.116717 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.084025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9158 Printed all single excitations greater than 0.191529 Printed all double excitations greater than 0.057591 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1505892201 4.0977411254 2 0.1770559160 4.8179365571 3 0.3697484842 10.0613680644 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.900761398452531 @@ 1 2 -112.874294702524821 @@ 1 3 -112.681602134339514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8750 % Double Excitation Contribution (+/-): 1.4077 % / 0.7173 % ||T1||/||T2|| : 6.7866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.685200 | | 3 3 | 1 1 | 97 | | 0.685200 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.093343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.197864 Printed all double excitations greater than 0.029155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4642 % Double Excitation Contribution (+/-): 0.4377 % / 2.0981 % ||T1||/||T2|| : 6.1996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.686063 | | 3 3 | 1 1 | 97 | | -0.686063 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.108518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197448 Printed all double excitations greater than 0.031848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2546 % Double Excitation Contribution (+/-): 0.5757 % / 1.1697 % ||T1||/||T2|| : 7.5029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.893964 | | 1 1 | 3 3 | 57 | | 0.387865 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.038671 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.048580 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.038671 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.048580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198247 Printed all double excitations greater than 0.026423 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2166730025 5.8959723176 2 0.4181143059 11.3774690207 3 0.4439559089 12.0806548092 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.834677616078721 @@ 2 2 -112.633236312661481 @@ 2 3 -112.607394709637546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5915 % Double Excitation Contribution : 7.4085 % ||T1||/||T2|| : 3.5353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.945467 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.070180 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.059882 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.129546 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.109273 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.062388 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.055623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.192449 Printed all double excitations greater than 0.054437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4732 % Double Excitation Contribution : 8.5268 % ||T1||/||T2|| : 3.2753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.832270 | | 1 2 | 3 1 | 48 | | 0.268437 | | 2 1 | 1 2 | 16 | | -0.372287 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.139292 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.109222 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.100500 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.074958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.191283 Printed all double excitations greater than 0.058401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5544 % Double Excitation Contribution : 11.4456 % ||T1||/||T2|| : 2.7815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.602847 | | 1 2 | 3 1 | 48 | | 0.208520 | | 2 1 | 1 2 | 16 | | 0.663311 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 1 | 4 2 | 82 | 0.072297 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.068995 | | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.081391 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.077947 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.168526 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.143416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.188207 Printed all double excitations greater than 0.067663 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 3 4.98846560D-01 6.26023245D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.17037349 2 0.38835427 3 0.49884656 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00626023 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1706166571 4.6427154100 2 0.3429134063 9.3311484487 3 0.3930448225 10.6952936760 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.880733961392281 @@ 2 2 -112.708437212263689 @@ 2 3 -112.658305796060162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3061 % Double Excitation Contribution (+/-): 0.4940 % / 1.1999 % ||T1||/||T2|| : 7.6180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.955286 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.039253 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.039898 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.051876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.198299 Printed all double excitations greater than 0.026030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6994 % Double Excitation Contribution (+/-): 0.8430 % / 2.4576 % ||T1||/||T2|| : 5.4127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.276390 | | 2 1 | 1 2 | 16 | | -0.903631 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.038287 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.067530 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.064571 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.083074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.196672 Printed all double excitations greater than 0.036335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9638 % Double Excitation Contribution (+/-): 0.5105 % / 1.5258 % ||T1||/||T2|| : 6.9361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.903735 | | 1 2 | 3 1 | 48 | | 0.345779 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.062404 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.048314 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.055141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.197953 Printed all double excitations greater than 0.028539 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2166730025 5.8959723176 2 0.4181143059 11.3774690207 3 0.4439559089 12.0806548092 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.834677616078721 @@ 3 2 -112.633236312661481 @@ 3 3 -112.607394709637546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5915 % Double Excitation Contribution : 7.4085 % ||T1||/||T2|| : 3.5353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.945467 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.070180 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.059882 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.109273 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.129546 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.055623 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.062388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.192449 Printed all double excitations greater than 0.054437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4732 % Double Excitation Contribution : 8.5268 % ||T1||/||T2|| : 3.2753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.832270 | | 1 3 | 3 1 | 54 | | 0.268437 | | 3 1 | 1 2 | 16 | | -0.372287 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.109222 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.074958 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.100500 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.139292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.191283 Printed all double excitations greater than 0.058401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5544 % Double Excitation Contribution : 11.4456 % ||T1||/||T2|| : 2.7815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.602847 | | 1 3 | 3 1 | 54 | | 0.208520 | | 3 1 | 1 2 | 16 | | 0.663311 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 2 2 1 | 19 2 | 97 | 0.072297 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.068995 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.077947 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.143416 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.168526 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.081391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.188207 Printed all double excitations greater than 0.067663 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 3 4.98846560D-01 6.26023245D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.17037349 2 0.38835427 3 0.49884656 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00626023 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1706166571 4.6427154101 2 0.3429134062 9.3311484482 3 0.3930448225 10.6952936761 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.880733961388955 @@ 3 2 -112.708437212281979 @@ 3 3 -112.658305796054535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3061 % Double Excitation Contribution (+/-): 0.4940 % / 1.1999 % ||T1||/||T2|| : 7.6180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.955286 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.051876 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.039253 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.039898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.198299 Printed all double excitations greater than 0.026030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6994 % Double Excitation Contribution (+/-): 0.8430 % / 2.4576 % ||T1||/||T2|| : 5.4127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.276390 | | 3 1 | 1 2 | 16 | | -0.903631 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.038287 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.083074 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.067530 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.064571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.196672 Printed all double excitations greater than 0.036335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9638 % Double Excitation Contribution (+/-): 0.5105 % / 1.5258 % ||T1||/||T2|| : 6.9361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.903735 | | 1 3 | 3 1 | 54 | | 0.345779 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.055141 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.062404 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.048314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.197953 Printed all double excitations greater than 0.028539 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1990295927 5.4158707163 2 0.2102838822 5.7221155129 3 0.5994051586 16.3106440688 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.852321025822206 @@ 4 2 -112.841066736284517 @@ 4 3 -112.451945459902973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4056 % Double Excitation Contribution : 9.5944 % ||T1||/||T2|| : 3.0696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.661402 | | 3 2 | 1 1 | 19 | | 0.661443 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.119514 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.119507 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.119511 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.119518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.190164 Printed all double excitations greater than 0.061950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6370 % Double Excitation Contribution : 11.3630 % ||T1||/||T2|| : 2.7929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.654986 | | 3 2 | 1 1 | 19 | | 0.654996 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.136422 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.127533 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.136422 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.127533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.188294 Printed all double excitations greater than 0.067418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4905 % Double Excitation Contribution : 13.5095 % ||T1||/||T2|| : 2.5303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 35 | | 0.640100 | | 3 2 | 2 1 | 20 | | 0.640079 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.147292 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.152534 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.152537 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.147289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.186001 Printed all double excitations greater than 0.073511 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1770546046 4.8179008708 2 0.1970108954 5.3609391683 3 0.6010423271 16.3551936878 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.874296013970948 @@ 4 2 -112.854339723129385 @@ 4 3 -112.450308291479473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4643 % Double Excitation Contribution (+/-): 0.4377 % / 2.0980 % ||T1||/||T2|| : 6.1997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.686087 | | 3 2 | 1 1 | 19 | | 0.686041 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.056569 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.051944 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.056568 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.051941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197448 Printed all double excitations greater than 0.031848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8746 % Double Excitation Contribution (+/-): 0.4783 % / 2.6471 % ||T1||/||T2|| : 5.5674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.684768 | | 3 2 | 1 1 | 19 | | -0.684758 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.066279 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.057011 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.066282 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.057015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196850 Printed all double excitations greater than 0.035358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4302 % Double Excitation Contribution (+/-): 1.1868 % / 3.3830 % ||T1||/||T2|| : 4.5698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 35 | | 0.674664 | | 3 2 | 2 1 | 20 | | 0.674300 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.056037 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.074546 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.056009 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.077247 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.077285 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.074509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.195377 Printed all double excitations greater than 0.042754 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -113.0513506185299661 Iter. 1: Coupled cluster CCSD energy : -112.9146631497333573 Iter. 2: Coupled cluster CCSD energy : -112.9629496603886309 Iter. 3: Coupled cluster CCSD energy : -112.9775160378033121 Iter. 4: Coupled cluster CCSD energy : -112.9767271312664150 Iter. 5: Coupled cluster CCSD energy : -112.9757016669088898 Iter. 6: Coupled cluster CCSD energy : -112.9751528904060933 Iter. 7: Coupled cluster CCSD energy : -112.9748549086139491 Iter. 8: Coupled cluster CCSD energy : -112.9748334119186950 Iter. 9: Coupled cluster CCSD energy : -112.9748221184431145 Iter. 10: Coupled cluster CCSD energy : -112.9748269183045153 Iter. 11: Coupled cluster CCSD energy : -112.9748216563956760 Iter. 12: Coupled cluster CCSD energy : -112.9748218027486359 Iter. 13: Coupled cluster CCSD energy : -112.9748213775700236 Iter. 14: Coupled cluster CCSD energy : -112.9748212764612703 Iter. 15: Coupled cluster CCSD energy : -112.9748212126177833 Iter. 16: Coupled cluster CCSD energy : -112.9748212509126688 Iter. 17: Coupled cluster CCSD energy : -112.9748212447632341 CCSD energy converged to within 0.10D-07 is -112.974821244763 Final 2-norm of the CC vector function: 6.97986448D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5659948552 Total RSTAR energy: -113.0513506185 Total CCSD energy: -112.9748212448 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1558779423 4.2416545775 2 0.2702814185 7.3547315223 3 0.4996469132 13.5960841255 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.818943302474921 @@ 1 2 -112.704539826311816 @@ 1 3 -112.475174331523945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6293 % Double Excitation Contribution : 8.3707 % ||T1||/||T2|| : 3.3085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.666770 | | 3 3 | 1 1 | 97 | | 0.666770 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.142946 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.142946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.191446 Printed all double excitations greater than 0.057864 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1874 % Double Excitation Contribution : 8.8126 % ||T1||/||T2|| : 3.2167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.364634 | | 1 1 | 3 3 | 57 | | 0.245918 | | 2 2 | 1 1 | 82 | | 0.586277 | | 3 3 | 1 1 | 97 | | 0.586277 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.122928 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.125486 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.122928 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.077462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.190984 Printed all double excitations greater than 0.059372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9335 % Double Excitation Contribution : 13.0665 % ||T1||/||T2|| : 2.5794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.231116 | | 1 1 | 1 3 | 55 | | 0.780666 | | 1 1 | 2 3 | 56 | | 0.218617 | | 2 2 | 1 1 | 82 | | -0.226876 | | 3 3 | 1 1 | 97 | | -0.226876 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.095280 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.095280 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.076537 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.076537 | | 2 2 1 1 | 1 1 3 2 | 31 16 | 6697 | -0.077349 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.083654 | | 3 3 1 1 | 1 1 3 2 | 31 16 | 9778 | -0.077349 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.083654 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | 0.079119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.186476 Printed all double excitations greater than 0.072295 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1046629690 2.8480242608 2 0.1316650736 3.5827889056 3 0.3470272551 9.4430919690 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.870158275806986 @@ 1 2 -112.843156171133955 @@ 1 3 -112.627793989696144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3631 % Double Excitation Contribution (+/-): 0.8421 % / 0.7948 % ||T1||/||T2|| : 7.7519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.686963 | | 3 3 | 1 1 | 97 | | 0.686963 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.066541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198356 Printed all double excitations greater than 0.025588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9006 % Double Excitation Contribution (+/-): 0.2594 % / 1.8401 % ||T1||/||T2|| : 6.8288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.688349 | | 3 3 | 1 1 | 97 | | -0.688349 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.095078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197889 Printed all double excitations greater than 0.028979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4745 % Double Excitation Contribution (+/-): 0.2817 % / 1.2439 % ||T1||/||T2|| : 8.0343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.877444 | | 1 1 | 3 3 | 57 | | 0.438976 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.038799 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.038799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024703 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1902972940 5.1782527802 2 0.3707426676 10.0884211708 3 0.4101497572 11.1607426274 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.784523950797578 @@ 2 2 -112.604078577172373 @@ 2 3 -112.564671487541332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4689 % Double Excitation Contribution : 6.5311 % ||T1||/||T2|| : 3.7830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.947831 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.072306 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.058807 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.089926 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.064866 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.096537 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.055818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.193359 Printed all double excitations greater than 0.051112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2836 % Double Excitation Contribution : 11.7164 % ||T1||/||T2|| : 2.7450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.829870 | | 1 2 | 3 1 | 48 | | 0.342541 | | 2 1 | 1 2 | 16 | | -0.256270 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.102672 | | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.149649 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.084588 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.139376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.187919 Printed all double excitations greater than 0.068458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.1770 % Double Excitation Contribution : 36.8230 % ||T1||/||T2|| : 1.3098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.351312 | | 1 2 | 3 1 | 48 | | 0.165689 | | 2 1 | 1 2 | 16 | | 0.672637 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.181020 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.375656 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.171813 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.257647 | | 2 1 3 3 | 13 3 1 1 | 46 54 | 11248 | 0.154889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.158968 Printed all double excitations greater than 0.121364 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1411735691 3.8415282277 2 0.3191794005 8.6853132977 3 0.3429495177 9.3321310913 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.833647675711845 @@ 2 2 -112.655641844309002 @@ 2 3 -112.631871727044640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5366 % Double Excitation Contribution (+/-): 0.2426 % / 1.2207 % ||T1||/||T2|| : 8.2058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.959747 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.025463 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.039822 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.042947 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.024465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198531 Printed all double excitations greater than 0.024194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3268 % Double Excitation Contribution (+/-): 0.3449 % / 3.3283 % ||T1||/||T2|| : 5.1209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.515024 | | 1 2 | 3 1 | 48 | | -0.247667 | | 2 1 | 1 2 | 16 | | -0.764110 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.043750 | | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | -0.046353 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.039965 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.083846 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.077623 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.060936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.196292 Printed all double excitations greater than 0.038331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5263 % Double Excitation Contribution (+/-): 0.3237 % / 3.1501 % ||T1||/||T2|| : 5.2714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.785025 | | 1 2 | 3 1 | 48 | | 0.349851 | | 2 1 | 1 2 | 16 | | -0.443131 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.054367 | | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.063156 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.042063 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.054903 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.065535 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.049298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196496 Printed all double excitations greater than 0.037276 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1902972940 5.1782527802 2 0.3707426676 10.0884211708 3 0.4101497572 11.1607426274 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.784523950797578 @@ 3 2 -112.604078577172388 @@ 3 3 -112.564671487541332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4689 % Double Excitation Contribution : 6.5311 % ||T1||/||T2|| : 3.7830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.947831 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.072306 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.058807 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.064866 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.089926 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.055818 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.096537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.193359 Printed all double excitations greater than 0.051112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2836 % Double Excitation Contribution : 11.7164 % ||T1||/||T2|| : 2.7450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.829870 | | 1 3 | 3 1 | 54 | | 0.342541 | | 3 1 | 1 2 | 16 | | -0.256270 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.102672 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.084588 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.139376 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.149649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.187919 Printed all double excitations greater than 0.068458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.1770 % Double Excitation Contribution : 36.8230 % ||T1||/||T2|| : 1.3098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.351312 | | 1 3 | 3 1 | 54 | | 0.165689 | | 3 1 | 1 2 | 16 | | 0.672637 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.181020 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.171813 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.375656 | | 3 2 2 1 | 10 15 1 2 | 28 30 | 10078 | 0.154889 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.257647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.158968 Printed all double excitations greater than 0.121364 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1411735691 3.8415282277 2 0.3191794005 8.6853132977 3 0.3429495177 9.3321310913 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.833647675711845 @@ 3 2 -112.655641844309017 @@ 3 3 -112.631871727044654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5366 % Double Excitation Contribution (+/-): 0.2426 % / 1.2207 % ||T1||/||T2|| : 8.2058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.959747 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.039822 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.042947 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.025463 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.024465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198531 Printed all double excitations greater than 0.024194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3268 % Double Excitation Contribution (+/-): 0.3449 % / 3.3283 % ||T1||/||T2|| : 5.1209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.515024 | | 1 3 | 3 1 | 54 | | -0.247667 | | 3 1 | 1 2 | 16 | | -0.764110 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.043750 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.083846 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | -0.046353 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.060936 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.039965 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.077623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.196292 Printed all double excitations greater than 0.038331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5263 % Double Excitation Contribution (+/-): 0.3237 % / 3.1501 % ||T1||/||T2|| : 5.2714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.785025 | | 1 3 | 3 1 | 54 | | 0.349851 | | 3 1 | 1 2 | 16 | | -0.443131 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.054367 | | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.042063 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.054903 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.063156 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.049298 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.065535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196496 Printed all double excitations greater than 0.037276 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector 3 6.03057986D-01 2.18508429D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15287303 2 0.15587684 3 0.60305799 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00218508 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1528730256 4.1598866356 2 0.1558782828 4.2416638433 3 0.5215853877 14.1930603841 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.821948219138179 @@ 4 2 -112.818942961963330 @@ 4 3 -112.453235857022875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8707 % Double Excitation Contribution : 9.1293 % ||T1||/||T2|| : 3.1550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.663971 | | 3 2 | 1 1 | 19 | | 0.663971 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.117888 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.117888 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.117888 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.117888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.190652 Printed all double excitations greater than 0.060429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8580 % Double Excitation Contribution : 12.1420 % ||T1||/||T2|| : 2.6900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.652904 | | 3 2 | 1 1 | 19 | | 0.652904 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.146609 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.133336 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.146609 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.133336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.187465 Printed all double excitations greater than 0.069691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3553 % Double Excitation Contribution : 98.6447 % ||T1||/||T2|| : 0.1172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | -0.110382 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.905171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9119 Printed all single excitations greater than 0.023283 Printed all double excitations greater than 0.198640 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1316644920 3.5827730773 2 0.1466272087 3.9899293110 3 0.4768267762 12.9751166088 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.843156752811410 @@ 4 2 -112.828194036083289 @@ 4 3 -112.497994468561188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9004 % Double Excitation Contribution (+/-): 0.2593 % / 1.8403 % ||T1||/||T2|| : 6.8285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.688343 | | 3 2 | 1 1 | 19 | | 0.688349 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.053346 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.041729 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.053346 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.041730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197889 Printed all double excitations greater than 0.028980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1289 % Double Excitation Contribution (+/-): 0.2446 % / 2.6265 % ||T1||/||T2|| : 5.8163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.686563 | | 3 2 | 1 1 | 19 | | -0.686564 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.068692 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.049801 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.068692 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.049801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197108 Printed all double excitations greater than 0.033889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3131 % Double Excitation Contribution (+/-): 7.3913 % / 92.2956 % ||T1||/||T2|| : 0.0560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.038862 | | 3 2 | 1 1 | 19 | | -0.038860 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.250805 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.863971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9013 Printed all single excitations greater than 0.011192 Printed all double excitations greater than 0.199687 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -112.9748212447632341 Iter. 1: Coupled cluster CC3 energy : -113.0319022499527080 Iter. 2: Coupled cluster CC3 energy : -113.0237277734860584 Iter. 3: Coupled cluster CC3 energy : -113.0280352915560087 Iter. 4: Coupled cluster CC3 energy : -113.0302041040757217 Iter. 5: Coupled cluster CC3 energy : -113.0300717591218813 Iter. 6: Coupled cluster CC3 energy : -113.0302002637237564 Iter. 7: Coupled cluster CC3 energy : -113.0302233694468299 Iter. 8: Coupled cluster CC3 energy : -113.0302282666043965 Iter. 9: Coupled cluster CC3 energy : -113.0302280301942801 Iter. 10: Coupled cluster CC3 energy : -113.0302281468308507 Iter. 11: Coupled cluster CC3 energy : -113.0302284041246850 Iter. 12: Coupled cluster CC3 energy : -113.0302288204608061 Iter. 13: Coupled cluster CC3 energy : -113.0302288567461346 Iter. 14: Coupled cluster CC3 energy : -113.0302289239924249 Iter. 15: Coupled cluster CC3 energy : -113.0302289269694995 CC3 energy converged to within 0.10D-07 is -113.030228926969 Final 2-norm of the CC vector function: 7.46538885D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5659948552 Total RSTAR energy: -112.9748212448 Total CC3 energy: -113.0302289270 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.499647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1715186699 4.6672604261 2 0.2817837770 7.6677266205 3 0.3917321992 10.6595753796 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.858710257060281 @@ 1 2 -112.748445149954378 @@ 1 3 -112.638496727777195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4051 % Double Excitation Contribution : 14.5949 % ||T1||/||T2|| : 2.4190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.643358 | | 3 3 | 1 1 | 97 | | 0.643358 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.207818 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.091584 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.207818 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.091584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.184830 Printed all double excitations greater than 0.076406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.0073 % Double Excitation Contribution : 38.9927 % ||T1||/||T2|| : 1.2508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.383979 | | 1 1 | 3 3 | 57 | | 0.238893 | | 2 2 | 1 1 | 82 | | 0.424802 | | 3 3 | 1 1 | 97 | | 0.424802 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.256281 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.407297 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.256281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.156214 Printed all double excitations greater than 0.124888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.5933 % Double Excitation Contribution : 80.4067 % ||T1||/||T2|| : 0.4936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.333190 | | 1 1 | 3 3 | 57 | | -0.134980 | | 2 2 | 2 1 | 83 | | -0.159466 | | 3 3 | 2 1 | 98 | | -0.159466 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.625080 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.454538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8817 Printed all single excitations greater than 0.088529 Printed all double excitations greater than 0.179340 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= 0.391732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172996 4.707466 2 0.275795 7.504754 3 0.427136 11.622952 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= 0.427136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172541 4.695087 2 0.277024 7.538214 3 0.418650 11.392058 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= 0.418650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172653 4.698126 2 0.276687 7.529034 3 0.420898 11.453206 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= 0.420898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172624 4.697329 2 0.276773 7.531368 3 0.420314 11.437330 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= 0.420314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172627 4.697424 2 0.276751 7.530785 3 0.420466 11.441468 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= 0.420466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172626 4.697400 2 0.276747 7.530680 3 0.420436 11.440645 Converged root to diff. 0.000030 for root 3 in 7 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.609792960876447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2073 % Double Excitation Contribution : 13.7927 % ||T1||/||T2|| : 2.5000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.646507 | | 3 3 | 1 1 | 97 | | 0.646507 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.199860 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.088048 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.199860 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.088048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.185696 Printed all double excitations greater than 0.074277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.4618 % Double Excitation Contribution : 29.5382 % ||T1||/||T2|| : 1.5445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.379580 | | 1 1 | 3 3 | 57 | | 0.242036 | | 2 2 | 1 1 | 82 | | 0.480603 | | 3 3 | 1 1 | 97 | | 0.480603 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.230235 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.324823 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.230235 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.112127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.167883 Printed all double excitations greater than 0.108698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.6862 % Double Excitation Contribution : 79.3138 % ||T1||/||T2|| : 0.5107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.396266 | | 1 1 | 3 3 | 57 | | -0.128405 | | 2 2 | 2 1 | 83 | | -0.113574 | | 3 3 | 2 1 | 98 | | -0.113574 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.386780 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.694033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9114 Printed all single excitations greater than 0.090964 Printed all double excitations greater than 0.178117 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= 0.276747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174318 4.743446 2 0.273836 7.451462 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= 0.273836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174351 4.744336 2 0.273812 7.450796 Converged root to diff. 0.000024 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.756417205258231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3049 % Double Excitation Contribution : 12.6951 % ||T1||/||T2|| : 2.6224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.650790 | | 3 3 | 1 1 | 97 | | 0.650790 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.188632 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.082825 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.188632 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.082825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.186874 Printed all double excitations greater than 0.071260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.1199 % Double Excitation Contribution : 21.8801 % ||T1||/||T2|| : 1.8895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.371873 | | 1 1 | 3 3 | 57 | | 0.241952 | | 2 2 | 1 1 | 82 | | 0.523630 | | 3 3 | 1 1 | 97 | | 0.523630 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.201427 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.248288 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.201427 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.124740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.176771 Printed all double excitations greater than 0.093552 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175336 4.771133 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175332 4.771038 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.854896493081597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8585 % Double Excitation Contribution : 12.1415 % ||T1||/||T2|| : 2.6900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.652942 | | 3 3 | 1 1 | 97 | | 0.652942 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.182793 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.080010 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.182793 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.080010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.187466 Printed all double excitations greater than 0.069689 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.347027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1312667810 3.5719508128 2 0.1547082396 4.2098253469 3 0.3433560412 9.3431931586 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.898962145932884 @@ 1 2 -112.875520687415786 @@ 1 3 -112.686872885743384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9842 % Double Excitation Contribution (+/-): 2.0831 % / 0.9327 % ||T1||/||T2|| : 5.6709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.681992 | | 3 3 | 1 1 | 97 | | 0.681992 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.119902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.196961 Printed all double excitations greater than 0.034732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0302 % Double Excitation Contribution (+/-): 0.2822 % / 3.6876 % ||T1||/||T2|| : 4.9184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.681591 | | 3 3 | 1 1 | 97 | | -0.681591 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.153406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195990 Printed all double excitations greater than 0.039848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9149 % Double Excitation Contribution (+/-): 0.3556 % / 1.7295 % ||T1||/||T2|| : 6.8528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.883820 | | 1 1 | 3 3 | 57 | | 0.411757 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.047808 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.047808 | | 2 2 1 1 | 1 1 3 2 | 31 16 | (-) 6697 | 0.032040 | | 3 3 1 1 | 1 1 3 2 | 31 16 | (-) 9778 | 0.032040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197904 Printed all double excitations greater than 0.028879 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= 0.343356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131248 3.571436 2 0.154716 4.210029 3 0.343395 9.344257 Converged root to diff. -0.000039 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.686833789909542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9949 % Double Excitation Contribution (+/-): 2.0727 % / 0.9324 % ||T1||/||T2|| : 5.6813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.682032 | | 3 3 | 1 1 | 97 | | 0.682032 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.119532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.196972 Printed all double excitations greater than 0.034670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0430 % Double Excitation Contribution (+/-): 0.2820 % / 3.6750 % ||T1||/||T2|| : 4.9266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.681638 | | 3 3 | 1 1 | 97 | | -0.681638 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.153063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196003 Printed all double excitations greater than 0.039785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9158 % Double Excitation Contribution (+/-): 0.3553 % / 1.7288 % ||T1||/||T2|| : 6.8542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.883833 | | 1 1 | 3 3 | 57 | | 0.411757 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.047791 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.047791 | | 2 2 1 1 | 1 1 3 2 | 31 16 | (-) 6697 | 0.032034 | | 3 3 1 1 | 1 1 3 2 | 31 16 | (-) 9778 | 0.032034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197905 Printed all double excitations greater than 0.028873 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= 0.154716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130429 3.549163 2 0.155041 4.218876 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= 0.155041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130433 3.549254 2 0.155044 4.218950 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.875185370086115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4095 % Double Excitation Contribution (+/-): 1.6620 % / 0.9284 % ||T1||/||T2|| : 6.1321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.683603 | | 3 3 | 1 1 | 97 | | 0.683603 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.103574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.197393 Printed all double excitations greater than 0.032190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5593 % Double Excitation Contribution (+/-): 0.2799 % / 3.1608 % ||T1||/||T2|| : 5.2975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.683620 | | 3 3 | 1 1 | 97 | | -0.683620 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.137754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196529 Printed all double excitations greater than 0.037098 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130361 3.547309 Converged root to diff. 0.000071 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.899867721606029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4473 % Double Excitation Contribution (+/-): 1.6248 % / 0.9278 % ||T1||/||T2|| : 6.1786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.683746 | | 3 3 | 1 1 | 97 | | 0.683746 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.102027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.197431 Printed all double excitations greater than 0.031954 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.410150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1974958222 5.3741346970 2 0.3456420087 9.4053974988 3 0.3914844582 10.6528340051 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.832733104798379 @@ 2 2 -112.684586918235368 @@ 2 3 -112.638744468740470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9545 % Double Excitation Contribution : 10.0455 % ||T1||/||T2|| : 2.9924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.933208 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.082007 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.065434 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.130969 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.101275 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.126259 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.074717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.189689 Printed all double excitations greater than 0.063389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.5491 % Double Excitation Contribution : 66.4509 % ||T1||/||T2|| : 0.7105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.186059 | | 2 1 | 1 2 | 16 | | 0.527466 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.175519 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.566890 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.288788 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.358620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.115843 Printed all double excitations greater than 0.163035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9690 % Double Excitation Contribution : 20.0310 % ||T1||/||T2|| : 1.9981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.818269 | | 1 2 | 3 1 | 48 | | 0.342708 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.181191 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.100081 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.093214 | | 3 3 2 1 | 10 15 1 2 | 28 30 | 10078 | -0.121324 | | 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.178836 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.185966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.178851 Printed all double excitations greater than 0.089512 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= 0.391484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197629 5.377757 2 0.346622 9.432051 3 0.391632 10.656835 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= 0.391632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197627 5.377717 2 0.346613 9.431808 3 0.391630 10.656794 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.638598930716185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0656 % Double Excitation Contribution : 9.9344 % ||T1||/||T2|| : 3.0110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.933784 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.081910 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.065383 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.130157 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.100423 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.124940 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.073295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.189806 Printed all double excitations greater than 0.063038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.9508 % Double Excitation Contribution : 66.0492 % ||T1||/||T2|| : 0.7170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.191741 | | 2 1 | 1 2 | 16 | | 0.528939 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.178102 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.564084 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.285016 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.358762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.116535 Printed all double excitations greater than 0.162541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0716 % Double Excitation Contribution : 19.9284 % ||T1||/||T2|| : 2.0045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.818521 | | 1 2 | 3 1 | 48 | | 0.342757 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.180113 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.099211 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.097095 | | 3 3 2 1 | 10 15 1 2 | 28 30 | 10078 | -0.120536 | | 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.175973 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.185596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.178966 Printed all double excitations greater than 0.089282 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= 0.346613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197959 5.386742 2 0.348836 9.492309 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= 0.348836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197941 5.386262 2 0.348731 9.489448 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= 0.348731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197943 5.386290 2 0.348737 9.489607 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.681492262465440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2969 % Double Excitation Contribution : 9.7031 % ||T1||/||T2|| : 3.0506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.934977 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.081700 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.065271 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.128396 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.098620 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.122179 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.070347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.190049 Printed all double excitations greater than 0.062300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.8480 % Double Excitation Contribution : 65.1520 % ||T1||/||T2|| : 0.7313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.205063 | | 2 1 | 1 2 | 16 | | 0.531676 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.183502 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.557999 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.276862 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.358656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.118064 Printed all double excitations greater than 0.161434 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.197943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199083 5.417314 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.199083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199073 5.417052 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.831155915221117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9249 % Double Excitation Contribution : 9.0751 % ||T1||/||T2|| : 3.1653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.938167 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.081023 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.064902 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.123204 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.093427 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.114669 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.062470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.190709 Printed all double excitations greater than 0.060250 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.342950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1475033611 4.0137706303 2 0.3014152697 8.2019267117 3 0.3482353759 9.4759666092 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.882725565900955 @@ 2 2 -112.728813657228798 @@ 2 3 -112.681993551066071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6118 % Double Excitation Contribution (+/-): 0.4086 % / 1.9796 % ||T1||/||T2|| : 6.3932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.198268 | | 2 1 | 1 3 | 31 | | 0.949544 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.043161 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.062595 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.055133 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.040509 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.040423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197597 Printed all double excitations greater than 0.030908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.5895 % Double Excitation Contribution (+/-): 3.5892 % / 17.8213 % ||T1||/||T2|| : 1.9159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.808348 | | 2 1 | 1 3 | 31 | | 0.269291 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.171275 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.232011 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.261320 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.141739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.177301 Printed all double excitations greater than 0.092543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.7398 % Double Excitation Contribution (+/-): 3.5148 % / 21.7455 % ||T1||/||T2|| : 1.7201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.733204 | | 1 2 | 3 1 | 48 | | -0.331250 | | 2 1 | 1 2 | 16 | | -0.282756 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.102309 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.282457 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.156606 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.279569 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.115026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.172904 Printed all double excitations greater than 0.100519 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= 0.348235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147452 4.012365 2 0.301217 8.196522 3 0.348089 9.471973 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= 0.348089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147453 4.012390 2 0.301218 8.196570 3 0.348090 9.472022 Converged root to diff. -0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.682138512233607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6072 % Double Excitation Contribution (+/-): 0.4094 % / 1.9834 % ||T1||/||T2|| : 6.3868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.198439 | | 2 1 | 1 3 | 31 | | 0.949489 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.043229 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.062661 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.055252 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.040567 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.040454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197593 Printed all double excitations greater than 0.030938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.4902 % Double Excitation Contribution (+/-): 3.6213 % / 17.8885 % ||T1||/||T2|| : 1.9102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.807601 | | 2 1 | 1 3 | 31 | | 0.270262 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.172133 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.232830 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.261737 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.141762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.177189 Printed all double excitations greater than 0.092757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.2087 % Double Excitation Contribution (+/-): 3.5853 % / 22.2060 % ||T1||/||T2|| : 1.6963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.728268 | | 1 2 | 3 1 | 48 | | -0.329051 | | 2 1 | 1 2 | 16 | | -0.288409 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.102618 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.286415 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.158267 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.282442 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.115834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.172289 Printed all double excitations greater than 0.101570 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= 0.301218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147930 4.025376 2 0.302893 8.242130 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= 0.302893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147918 4.025054 2 0.302839 8.240668 Converged root to diff. 0.000054 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.727389940185063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6501 % Double Excitation Contribution (+/-): 0.4021 % / 1.9478 % ||T1||/||T2|| : 6.4463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.949971 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.042542 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.061876 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.054324 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.039988 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.040119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.197636 Printed all double excitations greater than 0.030659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3198 % Double Excitation Contribution (+/-): 3.3420 % / 17.3382 % ||T1||/||T2|| : 1.9585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.813790 | | 2 1 | 1 3 | 31 | | 0.261769 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.164554 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.226238 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.258137 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.141379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.178123 Printed all double excitations greater than 0.090951 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149374 4.064683 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149368 4.064504 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.880861136150997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7731 % Double Excitation Contribution (+/-): 0.3815 % / 1.8454 % ||T1||/||T2|| : 6.6262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.951346 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.040563 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.059630 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.051607 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.038141 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.038988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.197761 Printed all double excitations greater than 0.029845 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.410150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1974958222 5.3741346970 2 0.3456420087 9.4053974988 3 0.3914844582 10.6528340051 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.832733104798379 @@ 3 2 -112.684586918235368 @@ 3 3 -112.638744468740470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9545 % Double Excitation Contribution : 10.0455 % ||T1||/||T2|| : 2.9924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.933208 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.082007 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.065434 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.101275 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.130969 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.074717 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.126259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.189689 Printed all double excitations greater than 0.063389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.5491 % Double Excitation Contribution : 66.4509 % ||T1||/||T2|| : 0.7105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.186059 | | 3 1 | 1 2 | 16 | | 0.527466 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.175519 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.288788 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.566890 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.358620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.115843 Printed all double excitations greater than 0.163035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9690 % Double Excitation Contribution : 20.0310 % ||T1||/||T2|| : 1.9981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.818269 | | 1 3 | 3 1 | 54 | | 0.342708 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.100081 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.093214 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.181191 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.185966 | | 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.178836 | | 2 1 3 2 | 13 9 1 1 | 46 54 | 11248 | -0.121324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.178851 Printed all double excitations greater than 0.089512 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= 0.391484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197629 5.377757 2 0.346622 9.432051 3 0.391632 10.656835 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= 0.391632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197627 5.377717 2 0.346613 9.431808 3 0.391630 10.656794 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.638598930716185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0656 % Double Excitation Contribution : 9.9344 % ||T1||/||T2|| : 3.0110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.933784 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.081910 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.065383 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.100423 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.130157 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.073295 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.124940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.189806 Printed all double excitations greater than 0.063038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.9508 % Double Excitation Contribution : 66.0492 % ||T1||/||T2|| : 0.7170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.191741 | | 3 1 | 1 2 | 16 | | 0.528939 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.178102 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.285016 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.564084 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.358762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.116535 Printed all double excitations greater than 0.162541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0716 % Double Excitation Contribution : 19.9284 % ||T1||/||T2|| : 2.0045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.818521 | | 1 3 | 3 1 | 54 | | 0.342757 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.099211 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.097095 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.180113 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.185596 | | 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.175973 | | 2 1 3 2 | 13 9 1 1 | 46 54 | 11248 | -0.120536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.178966 Printed all double excitations greater than 0.089282 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= 0.346613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197959 5.386742 2 0.348836 9.492309 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= 0.348836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197941 5.386262 2 0.348731 9.489448 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= 0.348731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197943 5.386290 2 0.348737 9.489607 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.681492262465440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2969 % Double Excitation Contribution : 9.7031 % ||T1||/||T2|| : 3.0506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.934977 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.081700 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.065271 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.098620 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.128396 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.070347 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.122179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.190049 Printed all double excitations greater than 0.062300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.8480 % Double Excitation Contribution : 65.1520 % ||T1||/||T2|| : 0.7313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.205063 | | 3 1 | 1 2 | 16 | | 0.531676 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.183502 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.276862 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.557999 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.358656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.118064 Printed all double excitations greater than 0.161434 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.197943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199083 5.417314 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.199083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199073 5.417052 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.831155915221117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9249 % Double Excitation Contribution : 9.0751 % ||T1||/||T2|| : 3.1653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.938167 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.081023 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.064902 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.093427 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.123204 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.062470 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.114669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.190709 Printed all double excitations greater than 0.060250 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.342950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1475033611 4.0137706303 2 0.3014152697 8.2019267117 3 0.3482353759 9.4759666092 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.882725565900955 @@ 3 2 -112.728813657228798 @@ 3 3 -112.681993551066071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6118 % Double Excitation Contribution (+/-): 0.4086 % / 1.9796 % ||T1||/||T2|| : 6.3932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.198268 | | 3 1 | 1 3 | 31 | | 0.949544 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.062595 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.055133 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.043161 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.040423 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.040509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197597 Printed all double excitations greater than 0.030908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.5895 % Double Excitation Contribution (+/-): 3.5892 % / 17.8213 % ||T1||/||T2|| : 1.9159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.808348 | | 3 1 | 1 3 | 31 | | 0.269291 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.232011 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.141739 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.171275 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.261320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.177301 Printed all double excitations greater than 0.092543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.7398 % Double Excitation Contribution (+/-): 3.5148 % / 21.7455 % ||T1||/||T2|| : 1.7201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.733204 | | 1 3 | 3 1 | 54 | | -0.331250 | | 3 1 | 1 2 | 16 | | -0.282756 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.102309 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.282457 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.115026 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.156606 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.279569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.172904 Printed all double excitations greater than 0.100519 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= 0.348235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147452 4.012365 2 0.301217 8.196522 3 0.348089 9.471973 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= 0.348089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147453 4.012390 2 0.301218 8.196570 3 0.348090 9.472022 Converged root to diff. -0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.682138512233607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6072 % Double Excitation Contribution (+/-): 0.4094 % / 1.9834 % ||T1||/||T2|| : 6.3868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.198439 | | 3 1 | 1 3 | 31 | | 0.949489 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.062661 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.055252 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.043229 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.040454 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.040567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197593 Printed all double excitations greater than 0.030938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.4902 % Double Excitation Contribution (+/-): 3.6213 % / 17.8885 % ||T1||/||T2|| : 1.9102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.807601 | | 3 1 | 1 3 | 31 | | 0.270262 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.232830 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.141762 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.172133 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.261737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.177189 Printed all double excitations greater than 0.092757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.2087 % Double Excitation Contribution (+/-): 3.5853 % / 22.2060 % ||T1||/||T2|| : 1.6963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.728268 | | 1 3 | 3 1 | 54 | | -0.329051 | | 3 1 | 1 2 | 16 | | -0.288409 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.102618 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.286415 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.115834 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.158267 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.282442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.172289 Printed all double excitations greater than 0.101570 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= 0.301218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147930 4.025376 2 0.302893 8.242130 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= 0.302893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147918 4.025054 2 0.302839 8.240668 Converged root to diff. 0.000054 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.727389940185063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6501 % Double Excitation Contribution (+/-): 0.4021 % / 1.9478 % ||T1||/||T2|| : 6.4463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.949971 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.061876 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.054324 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.042542 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.040119 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.039988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.197636 Printed all double excitations greater than 0.030659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3198 % Double Excitation Contribution (+/-): 3.3420 % / 17.3382 % ||T1||/||T2|| : 1.9585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.813790 | | 3 1 | 1 3 | 31 | | 0.261769 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.226238 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.141379 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.164554 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.258137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.178123 Printed all double excitations greater than 0.090951 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149374 4.064683 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149368 4.064504 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.880861136150997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7731 % Double Excitation Contribution (+/-): 0.3815 % / 1.8454 % ||T1||/||T2|| : 6.6262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.951346 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.059630 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.051607 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.040563 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.038988 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.038141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.197761 Printed all double excitations greater than 0.029845 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.521585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1695669266 4.6141507882 2 0.1711753403 4.6579179527 3 0.4291057395 11.6765611454 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.860662000400637 @@ 4 2 -112.859053586649992 @@ 4 3 -112.601123187425486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8607 % Double Excitation Contribution : 19.1393 % ||T1||/||T2|| : 2.0554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.625864 | | 3 2 | 1 1 | 19 | | 0.625864 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.188200 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.188200 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.188200 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.188200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.179845 Printed all double excitations greater than 0.087497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.0265 % Double Excitation Contribution : 21.9735 % ||T1||/||T2|| : 1.8844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.614896 | | 3 2 | 1 1 | 19 | | 0.614896 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.207833 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.194867 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.207833 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.194867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.176665 Printed all double excitations greater than 0.093752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0292 % Double Excitation Contribution : 98.9708 % ||T1||/||T2|| : 0.1020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.045375 | | 3 2 | 1 1 | 19 | | 0.045375 | | 4 1 | 1 3 | 13 | | -0.072854 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.925174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.020290 Printed all double excitations greater than 0.198968 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= 0.429106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170422 4.637421 2 0.172515 4.694385 3 0.434909 11.834485 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= 0.434909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170368 4.635942 2 0.172437 4.692254 3 0.434569 11.825228 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= 0.434569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170374 4.636114 2 0.172444 4.692447 3 0.434589 11.825773 Converged root to diff. -0.000020 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.595639764535974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3899 % Double Excitation Contribution : 17.6101 % ||T1||/||T2|| : 2.1630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.631907 | | 3 2 | 1 1 | 19 | | 0.631907 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.178670 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.178670 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.178670 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.178670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.181538 Printed all double excitations greater than 0.083929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4342 % Double Excitation Contribution : 20.5658 % ||T1||/||T2|| : 1.9653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.620568 | | 3 2 | 1 1 | 19 | | 0.620568 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.199870 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.186630 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.199870 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.186630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.178252 Printed all double excitations greater than 0.090699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9712 % Double Excitation Contribution : 99.0288 % ||T1||/||T2|| : 0.0990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.040504 | | 3 2 | 1 1 | 19 | | 0.040504 | | 4 1 | 1 3 | 13 | | -0.074973 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.927064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.019710 Printed all double excitations greater than 0.199026 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= 0.172444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172369 4.690389 2 0.175352 4.771575 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= 0.175352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172347 4.689812 2 0.175325 4.770827 Converged root to diff. 0.000027 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.854904239347732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2089 % Double Excitation Contribution : 14.7911 % ||T1||/||T2|| : 2.4002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.642904 | | 3 2 | 1 1 | 19 | | 0.642904 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.159897 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.159897 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.159897 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.159897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.184617 Printed all double excitations greater than 0.076918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1501 % Double Excitation Contribution : 17.8499 % ||T1||/||T2|| : 2.1453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.631374 | | 3 2 | 1 1 | 19 | | 0.631374 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.183593 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.170003 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.183593 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.170003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.181273 Printed all double excitations greater than 0.084498 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172371 4.690451 Converged root to diff. -0.000023 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.857858017553667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2294 % Double Excitation Contribution : 14.7706 % ||T1||/||T2|| : 2.4021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.642982 | | 3 2 | 1 1 | 19 | | 0.642982 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.159761 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.159761 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.159761 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.159761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.184640 Printed all double excitations greater than 0.076865 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.476827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1546501476 4.2082445852 2 0.1647881392 4.4841133702 3 0.3847027570 10.4682945281 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.875578779341566 @@ 4 2 -112.865440787726172 @@ 4 3 -112.645526169940680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4318 % Double Excitation Contribution (+/-): 0.2826 % / 4.2855 % ||T1||/||T2|| : 4.5706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.679287 | | 3 2 | 1 1 | 19 | | 0.679289 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.093573 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.076162 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.093573 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.076162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195378 Printed all double excitations greater than 0.042747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3280 % Double Excitation Contribution (+/-): 0.2877 % / 5.3843 % ||T1||/||T2|| : 4.0781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.676223 | | 3 2 | 1 1 | 19 | | -0.676223 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.106744 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.082982 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.106744 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.082982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.194245 Printed all double excitations greater than 0.047632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9089 % Double Excitation Contribution (+/-): 6.4345 % / 92.6566 % ||T1||/||T2|| : 0.0958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.066717 | | 3 2 | 1 1 | 19 | | -0.066717 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.234340 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.888021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9233 Printed all single excitations greater than 0.019067 Printed all double excitations greater than 0.199089 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= 0.384703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154677 4.208963 2 0.165539 4.504548 3 0.390305 10.620736 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= 0.390305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154665 4.208648 2 0.165489 4.503185 3 0.389984 10.611991 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= 0.389984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154661 4.208537 2 0.165486 4.503092 3 0.390002 10.612496 Converged root to diff. -0.000019 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.640226851045327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8623 % Double Excitation Contribution (+/-): 0.2829 % / 3.8548 % ||T1||/||T2|| : 4.8133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.680944 | | 3 2 | 1 1 | 19 | | 0.680944 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.087717 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.070394 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.087717 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.070394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195819 Printed all double excitations greater than 0.040683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7808 % Double Excitation Contribution (+/-): 0.2849 % / 4.9343 % ||T1||/||T2|| : 4.2615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.677984 | | 3 2 | 1 1 | 19 | | -0.677984 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.101503 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.077522 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.101502 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.077522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194711 Printed all double excitations greater than 0.045691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8197 % Double Excitation Contribution (+/-): 6.5532 % / 92.6271 % ||T1||/||T2|| : 0.0909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.063347 | | 3 2 | 1 1 | 19 | | -0.063347 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.236667 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.887609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9230 Printed all single excitations greater than 0.018107 Printed all double excitations greater than 0.199179 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= 0.165486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155020 4.218299 2 0.167069 4.546190 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= 0.167069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155011 4.218055 2 0.167060 4.545932 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.863169007823387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5339 % Double Excitation Contribution (+/-): 0.2802 % / 3.1858 % ||T1||/||T2|| : 5.2774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.683526 | | 3 2 | 1 1 | 19 | | 0.683526 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.077764 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.060756 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.077764 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.060756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196503 Printed all double excitations greater than 0.037235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5214 % Double Excitation Contribution (+/-): 0.2782 % / 4.2004 % ||T1||/||T2|| : 4.6183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.680857 | | 3 2 | 1 1 | 19 | | -0.680857 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.092192 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.068200 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.092192 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.068200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195470 Printed all double excitations greater than 0.042325 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.155011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155035 4.218714 Converged root to diff. -0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.875194030614054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5583 % Double Excitation Contribution (+/-): 0.2799 % / 3.1618 % ||T1||/||T2|| : 5.2967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.683616 | | 3 2 | 1 1 | 19 | | 0.683616 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.077398 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.060378 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.077398 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.060378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196528 Printed all double excitations greater than 0.037104 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.5659948552 Total MP2 energy: -112.9929583757 Total CC2 energy: -113.0513506185 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2102814 | 5.72205 | 46151.427 | 92.08 | | ^1A1 | 2 | 0.2467195 | 6.71358 | 54148.669 | 86.43 | | ^1A1 | 3 | 0.4735695 | 12.88648 | 103936.485 | 91.71 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1505892 | 4.09774 | 33050.513 | 97.87 | | ^3A1 | 2 | 0.1770559 | 4.81794 | 38859.282 | 97.46 | | ^3A1 | 3 | 0.3697485 | 10.06137 | 81150.412 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2166730 | 5.89597 | 47554.227 | 92.59 | | ^1B1 | 2 | 0.4181143 | 11.37747 | 91765.482 | 91.47 | | ^1B1 | 3 | 0.4439559 | 12.08065 | 97437.059 | 88.55 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1706167 | 4.64272 | 37446.028 | 98.31 | | ^3B1 | 2 | 0.3429134 | 9.33115 | 75260.793 | 96.70 | | ^3B1 | 3 | 0.3930448 | 10.69529 | 86263.367 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2166730 | 5.89597 | 47554.227 | 92.59 | | ^1B2 | 2 | 0.4181143 | 11.37747 | 91765.482 | 91.47 | | ^1B2 | 3 | 0.4439559 | 12.08065 | 97437.059 | 88.55 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1706167 | 4.64272 | 37446.028 | 98.31 | | ^3B2 | 2 | 0.3429134 | 9.33115 | 75260.793 | 96.70 | | ^3B2 | 3 | 0.3930448 | 10.69529 | 86263.367 | 97.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1990296 | 5.41587 | 43681.946 | 90.41 | | ^1A2 | 2 | 0.2102839 | 5.72212 | 46151.977 | 88.64 | | ^1A2 | 3 | 0.5994052 | 16.31064 | 131554.225 | 86.49 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1770546 | 4.81790 | 38858.994 | 97.46 | | ^3A2 | 2 | 0.1970109 | 5.36094 | 43238.893 | 96.87 | | ^3A2 | 3 | 0.6010423 | 16.35519 | 131913.542 | 95.43 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8410692419 2 ^1A1 -112.8046311264 3 ^1A1 -112.5777811452 1 ^3A1 -112.9007613985 2 ^3A1 -112.8742947025 3 ^3A1 -112.6816021343 1 ^1B1 -112.8346776161 2 ^1B1 -112.6332363127 3 ^1B1 -112.6073947096 1 ^3B1 -112.8807339614 2 ^3B1 -112.7084372123 3 ^3B1 -112.6583057961 1 ^1B2 -112.8346776161 2 ^1B2 -112.6332363127 3 ^1B2 -112.6073947096 1 ^3B2 -112.8807339614 2 ^3B2 -112.7084372123 3 ^3B2 -112.6583057961 1 ^1A2 -112.8523210258 2 ^1A2 -112.8410667363 3 ^1A2 -112.4519454599 1 ^3A2 -112.8742960140 2 ^3A2 -112.8543397231 3 ^3A2 -112.4503082915 Total SCF energy: -112.5659948552 Total RSTAR energy: -113.0513506185 Total CCSD energy: -112.9748212448 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1558779 | 4.24165 | 34211.254 | 91.63 | | ^1A1 | 2 | 0.2702814 | 7.35473 | 59319.914 | 91.19 | | ^1A1 | 3 | 0.4996469 | 13.59608 | 109659.821 | 86.93 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1046630 | 2.84802 | 22970.866 | 98.36 | | ^3A1 | 2 | 0.1316651 | 3.58279 | 28897.143 | 97.90 | | ^3A1 | 3 | 0.3470273 | 9.44309 | 76163.678 | 98.47 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1902973 | 5.17825 | 41765.428 | 93.47 | | ^1B1 | 2 | 0.3707427 | 10.08842 | 81368.610 | 88.28 | | ^1B1 | 3 | 0.4101498 | 11.16074 | 90017.466 | 63.18 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1411736 | 3.84153 | 30984.017 | 98.54 | | ^3B1 | 2 | 0.3191794 | 8.68531 | 70051.781 | 96.33 | | ^3B1 | 3 | 0.3429495 | 9.33213 | 75268.718 | 96.53 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1902973 | 5.17825 | 41765.428 | 93.47 | | ^1B2 | 2 | 0.3707427 | 10.08842 | 81368.610 | 88.28 | | ^1B2 | 3 | 0.4101498 | 11.16074 | 90017.466 | 63.18 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1411736 | 3.84153 | 30984.017 | 98.54 | | ^3B2 | 2 | 0.3191794 | 8.68531 | 70051.781 | 96.33 | | ^3B2 | 3 | 0.3429495 | 9.33213 | 75268.718 | 96.53 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1528730 | 4.15989 | 33551.751 | 90.87 | | ^1A2 | 2 | 0.1558783 | 4.24166 | 34211.328 | 87.86 | | ^1A2 | 3 | 0.5215854 | 14.19306 | 114474.760 | 1.36 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1316645 | 3.58277 | 28897.016 | 97.90 | | ^3A2 | 2 | 0.1466272 | 3.98993 | 32180.952 | 97.13 | | ^3A2 | 3 | 0.4768268 | 12.97512 | 104651.380 | 0.31 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8189433025 2 ^1A1 -112.7045398263 3 ^1A1 -112.4751743315 1 ^3A1 -112.8701582758 2 ^3A1 -112.8431561711 3 ^3A1 -112.6277939897 1 ^1B1 -112.7845239508 2 ^1B1 -112.6040785772 3 ^1B1 -112.5646714875 1 ^3B1 -112.8336476757 2 ^3B1 -112.6556418443 3 ^3B1 -112.6318717270 1 ^1B2 -112.7845239508 2 ^1B2 -112.6040785772 3 ^1B2 -112.5646714875 1 ^3B2 -112.8336476757 2 ^3B2 -112.6556418443 3 ^3B2 -112.6318717270 1 ^1A2 -112.8219482191 2 ^1A2 -112.8189429620 3 ^1A2 -112.4532358570 1 ^3A2 -112.8431567528 2 ^3A2 -112.8281940361 3 ^3A2 -112.4979944686 Total SCF energy: -112.5659948552 Total RSTAR energy: -112.9748212448 Total CC3 energy: -113.0302289270 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1753324 | 4.77104 | 38481.021 | 87.86 | | ^1A1 | 2 | 0.2738117 | 7.45080 | 60094.726 | 78.12 | | ^1A1 | 3 | 0.4204360 | 11.44064 | 92275.028 | 20.69 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1303612 | 3.54731 | 28610.977 | 97.45 | | ^3A1 | 2 | 0.1550436 | 4.21895 | 34028.127 | 96.56 | | ^3A1 | 3 | 0.3433951 | 9.34426 | 75366.520 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1990730 | 5.41705 | 43691.475 | 90.92 | | ^1B1 | 2 | 0.3487367 | 9.48961 | 76538.850 | 34.85 | | ^1B1 | 3 | 0.3916300 | 10.65679 | 85952.848 | 80.07 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1493678 | 4.06450 | 32782.441 | 97.77 | | ^3B1 | 2 | 0.3028390 | 8.24067 | 66465.474 | 79.32 | | ^3B1 | 3 | 0.3480904 | 9.47202 | 76397.015 | 74.21 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1990730 | 5.41705 | 43691.475 | 90.92 | | ^1B2 | 2 | 0.3487367 | 9.48961 | 76538.850 | 34.85 | | ^1B2 | 3 | 0.3916300 | 10.65679 | 85952.848 | 80.07 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1493678 | 4.06450 | 32782.441 | 97.77 | | ^3B2 | 2 | 0.3028390 | 8.24067 | 66465.474 | 79.32 | | ^3B2 | 3 | 0.3480904 | 9.47202 | 76397.015 | 74.21 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1723709 | 4.69045 | 37831.041 | 85.23 | | ^1A2 | 2 | 0.1753247 | 4.77083 | 38479.321 | 82.15 | | ^1A2 | 3 | 0.4345892 | 11.82577 | 95381.295 | 0.97 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1550349 | 4.21871 | 34026.226 | 96.56 | | ^3A2 | 2 | 0.1670599 | 4.54593 | 36665.414 | 95.52 | | ^3A2 | 3 | 0.3900021 | 10.61250 | 85595.561 | 0.82 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8548964931 2 ^1A1 -112.7564172053 3 ^1A1 -112.6097929609 1 ^3A1 -112.8998677216 2 ^3A1 -112.8751853701 3 ^3A1 -112.6868337899 1 ^1B1 -112.8311559152 2 ^1B1 -112.6814922625 3 ^1B1 -112.6385989307 1 ^3B1 -112.8808611362 2 ^3B1 -112.7273899402 3 ^3B1 -112.6821385122 1 ^1B2 -112.8311559152 2 ^1B2 -112.6814922625 3 ^1B2 -112.6385989307 1 ^3B2 -112.8808611362 2 ^3B2 -112.7273899402 3 ^3B2 -112.6821385122 1 ^1A2 -112.8578580176 2 ^1A2 -112.8549042393 3 ^1A2 -112.5956397645 1 ^3A2 -112.8751940306 2 ^3A2 -112.8631690078 3 ^3A2 -112.6402268510 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 21306.272 2198.428 Date and time (Linux) : Wed Oct 9 16:02:41 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 5 hours 55 minutes 7 seconds Total wall time used in DALTON: 36 minutes 39 seconds Date and time (Linux) : Wed Oct 9 16:02:41 2019 Host name : nazare064.cluster