************************************************************************ *************** 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 16:02:43 2019 Host name : nazare064.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/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=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.100 ******************************************************************* *********** 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: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/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 ---------------------------- 9 : 0.00000000 0.00000000 0.40357083 Isotope 1 5 : 0.00000000 0.00000000 -0.69642917 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 --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % 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 ---------------------------------------------------------------------- B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f] F 1 9.0000 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 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.6964291741 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4035708259 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.361739 0.000000 1.000000 0.000000 IC 2.361739 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 213986.01 MHz ( 7.137805 cm-1) @ Nuclear repulsion energy : 40.909090909091 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B pz 7 6 B pz 10 7 B pz 13 8 B dxx 14 9 B dyy 17 10 B dzz 19 11 B dxx 20 12 B dyy 23 13 B dzz 25 14 B fxxz 28 15 B fyyz 33 16 B fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 B px 5 34 B px 8 35 B px 11 36 B dxz 16 37 B dxz 22 38 B fxxx 26 39 B fxyy 29 40 B fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 B py 6 50 B py 9 51 B py 12 52 B dyz 18 53 B dyz 24 54 B fxxy 27 55 B fyyy 32 56 B fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 B dxy 15 66 B dxy 21 67 B fxyz 30 68 F dxy 50 69 F dxy 56 70 F 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 0.14999156 0.38124050 1.27168142 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 0.64 seconds Total CPU time used in HERMIT: 0.68 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 -26.402679 -7.950611 -1.741053 -0.709081 -0.281738 -0.099937 Huckel EWMO eigenvalues for symmetry : 2 -0.868249 -0.171651 Huckel EWMO eigenvalues for symmetry : 3 -0.868249 -0.171651 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:02:43 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 0.22 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -119.528494044 7.42D+00 -1.20D+02 5 1 1 0 Virial theorem: -V/T = 1.922558 @ MULPOP B -0.32; F 0.32; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -120.788230150 2.25D+00 -1.26D+00 5 1 1 0 Virial theorem: -V/T = 1.880312 @ MULPOP B -1.08; F 1.08; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -120.908067701 4.79D-01 -1.20D-01 5 1 1 0 Virial theorem: -V/T = 1.910770 @ MULPOP B -1.23; F 1.23; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -120.917975104 9.18D-02 -9.91D-03 5 1 1 0 Virial theorem: -V/T = 1.906803 @ MULPOP B -1.20; F 1.20; ----------------------------------------------------------------------------- @ 5 -120.918758587 1.92D-02 -7.83D-04 5 1 1 0 Virial theorem: -V/T = 1.906962 @ MULPOP B -1.22; F 1.22; ----------------------------------------------------------------------------- @ 6 -120.918820359 5.14D-03 -6.18D-05 5 1 1 0 Virial theorem: -V/T = 1.906954 @ MULPOP B -1.22; F 1.22; ----------------------------------------------------------------------------- @ 7 -120.918824338 1.04D-03 -3.98D-06 5 1 1 0 Virial theorem: -V/T = 1.906978 @ MULPOP B -1.22; F 1.22; ----------------------------------------------------------------------------- @ 8 -120.918824593 1.38D-04 -2.55D-07 5 1 1 0 Virial theorem: -V/T = 1.906973 @ MULPOP B -1.22; F 1.22; ----------------------------------------------------------------------------- @ 9 -120.918824596 1.53D-05 -2.54D-09 5 1 1 0 Virial theorem: -V/T = 1.906973 @ MULPOP B -1.22; F 1.22; ----------------------------------------------------------------------------- @ 10 -120.918824596 1.78D-06 -2.15D-11 5 1 1 0 Virial theorem: -V/T = 1.906973 @ MULPOP B -1.22; F 1.22; ----------------------------------------------------------------------------- @ 11 -120.918824596 2.99D-07 -3.41D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -120.918824595903 2.99D-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 -26.56819818 -8.00281958 -1.83415464 -0.86334475 -0.34163083 0.13611826 0.24741883 0.54899826 0.56476060 0.71793859 0.94607261 1.00001441 1.72947337 1.73478425 2.02580237 2.04655088 2.39877594 2.96189737 3.17685306 3.29817228 3.95847290 4.76868126 7.01589498 7.34107136 7.67309420 2 B1 -1.22931281 0.14764525 0.47670806 0.64744031 0.92035187 1.34321691 1.93498756 2.14945597 2.31065438 3.05351605 3.71918860 6.27768189 7.26831052 8.53147242 8.96703306 10.95831727 3 B2 -1.22931281 0.14764525 0.47670806 0.64744031 0.92035187 1.34321691 1.93498756 2.14945597 2.31065438 3.05351605 3.71918860 6.27768189 7.26831052 8.53147242 8.96703306 10.95831727 4 A2 0.54899826 1.73478425 2.02580237 3.29817228 7.34107136 9.33827611 E(LUMO) : 0.13611826 au (symmetry 1) - E(HOMO) : -0.34163083 au (symmetry 1) ------------------------------------------ gap : 0.47774909 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.392 0.081 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -120.918824595903 @ Nuclear repulsion: 40.909090909091 @ Electronic energy: -161.827915504994 @ Final gradient norm: 0.000000299394 Date and time (Linux) : Wed Oct 9 16:02:43 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 B :s -0.0063 -1.0149 0.0410 0.0136 -0.0033 0.0225 0.1096 2 B :s -0.0200 -0.1775 -0.9787 1.1544 0.6477 -0.0023 0.1195 3 B :s -0.0006 0.0150 0.1539 -0.2535 0.0054 -0.7582 -0.3446 4 B :s 0.0094 0.0789 0.3739 -0.5010 0.3244 2.9449 3.1909 5 B :pz 0.0076 -0.1522 -0.7393 1.2036 -0.6423 0.3945 0.3189 6 B :pz -0.0103 0.0907 0.3202 -0.4951 0.2275 -0.7519 0.6320 7 B :pz -0.0023 0.0525 0.2634 -0.4319 0.0839 0.8282 -1.2136 8 B :dxx -0.0004 -0.0037 -0.0011 0.0194 -0.0052 -0.0640 -0.1140 9 B :dyy -0.0004 -0.0037 -0.0011 0.0194 -0.0052 -0.0640 -0.1140 10 B :dzz 0.0019 -0.0230 -0.0556 0.0939 -0.0373 -0.0617 -0.1007 11 B :dxx -0.0003 0.0017 0.0273 -0.0252 -0.0033 -0.4930 -0.6116 12 B :dyy -0.0003 0.0017 0.0273 -0.0252 -0.0033 -0.4930 -0.6116 13 B :dzz -0.0005 -0.0002 0.0092 0.0067 -0.0323 -0.4326 -0.7257 14 B :fxxz 0.0000 -0.0086 -0.0230 0.0405 -0.0102 0.0675 -0.0433 15 B :fyyz 0.0000 -0.0086 -0.0230 0.0405 -0.0102 0.0675 -0.0433 16 B :fzzz 0.0008 -0.0100 -0.0285 0.0457 -0.0159 0.0769 -0.0639 17 F :s -0.9951 0.0509 0.0344 -0.0467 0.0107 0.0146 -0.0190 18 F :s 0.0076 -0.0069 -0.9346 -0.0787 -0.1624 -0.0630 0.0575 19 F :s -0.0117 -0.0013 0.0125 -0.0159 0.0060 0.0196 -0.0575 20 F :s 0.0219 0.1170 0.6491 -0.9331 -0.0289 -0.4448 -0.1448 21 F :pz 0.0167 0.1397 0.1293 -1.1974 -0.0050 -0.1492 -0.0209 22 F :pz -0.0141 -0.0524 -0.0023 0.0647 -0.0067 -0.1054 0.1586 23 F :pz -0.0094 -0.0799 -0.1711 0.3022 -0.1047 -0.0351 0.5458 26 F :dzz -0.0024 -0.0154 -0.0083 0.0163 -0.0099 -0.0021 0.0035 27 F :dxx -0.0036 0.0106 0.0070 -0.0260 0.0175 0.0030 -0.0366 28 F :dyy -0.0036 0.0106 0.0070 -0.0260 0.0175 0.0030 -0.0366 29 F :dzz -0.0025 -0.0020 -0.0200 0.0124 -0.0098 0.0282 -0.0734 Orbital 8 9 10 11 12 13 14 1 B :s 0.0000 -0.0564 0.0287 0.4682 0.0825 0.0335 -0.0000 2 B :s 0.0000 -0.6065 0.4848 2.2415 0.8724 -0.5646 -0.0000 3 B :s -0.0000 1.3048 -1.6971 -0.9341 1.1986 -4.4457 0.0000 4 B :s -0.0000 -1.0292 3.8992 0.8463 0.4728 2.4170 0.0000 5 B :pz -0.0000 -0.3354 0.2537 -2.1206 0.1004 1.0061 0.0000 6 B :pz 0.0000 1.5104 -4.1214 7.4724 -2.2820 -7.3724 -0.0000 7 B :pz 0.0000 -0.4742 0.2786 0.2660 -0.8659 0.2180 -0.0000 8 B :dxx -0.0234 -0.0010 -0.2542 -0.1942 0.0483 -0.0589 -0.3271 9 B :dyy 0.0234 -0.0010 -0.2542 -0.1942 0.0483 -0.0589 0.3271 10 B :dzz -0.0000 -0.0326 -0.3782 -0.0173 -0.2894 -0.6086 -0.0000 11 B :dxx 0.5068 0.6844 -0.9999 -0.8304 -0.2055 -0.9392 0.2064 12 B :dyy -0.5068 0.6844 -0.9999 -0.8304 -0.2055 -0.9392 -0.2064 13 B :dzz -0.0000 -0.4001 -2.2630 0.7606 -1.6454 -1.1490 -0.0000 14 B :fxxz 0.0238 -0.1230 0.1931 -0.4151 0.0351 0.5851 -0.4014 15 B :fyyz -0.0238 -0.1230 0.1931 -0.4151 0.0351 0.5851 0.4014 16 B :fzzz -0.0000 -0.2270 0.1109 -0.3309 -0.1282 0.6854 -0.0000 17 F :s 0.0000 -0.0838 0.0720 -0.1530 0.0665 0.2311 -0.0000 18 F :s 0.0000 -0.4472 0.4349 -0.7384 0.0202 0.3807 -0.0000 19 F :s -0.0000 0.0836 0.0366 -0.2435 -0.4453 -0.5529 0.0000 20 F :s -0.0000 0.0941 3.5254 -1.4364 3.6672 8.3915 0.0000 21 F :pz -0.0000 0.0761 0.3185 0.0556 -0.4084 0.4214 0.0000 22 F :pz -0.0000 0.5856 -0.0359 0.3713 0.1057 -1.5498 0.0000 23 F :pz 0.0000 0.6660 0.9767 -3.2461 4.1123 -0.4284 -0.0000 24 F :dxx 0.0080 0.0135 0.0044 -0.0042 -0.0524 -0.0622 -0.0269 25 F :dyy -0.0080 0.0135 0.0044 -0.0042 -0.0524 -0.0622 0.0269 26 F :dzz -0.0000 0.0140 -0.0212 -0.0067 -0.0289 -0.0893 0.0000 27 F :dxx 0.0120 0.0967 0.0135 -0.1333 -0.3032 -0.5271 -0.0097 28 F :dyy -0.0120 0.0967 0.0135 -0.1333 -0.3032 -0.5271 0.0097 29 F :dzz 0.0000 -0.0218 -0.0748 -0.0675 -0.5533 -0.4052 -0.0000 30 F :fxxz -0.0056 -0.0162 -0.0118 -0.0047 0.0093 0.0256 -0.0140 31 F :fyyz 0.0056 -0.0162 -0.0118 -0.0047 0.0093 0.0256 0.0140 32 F :fzzz -0.0000 -0.0173 0.0158 -0.0373 0.0181 0.0504 0.0000 Orbital 15 8 B :dxx -0.3829 9 B :dyy 0.3829 11 B :dxx 0.2442 12 B :dyy -0.2442 14 B :fxxz 0.3745 15 B :fyyz -0.3745 27 F :dxx -0.1654 28 F :dyy 0.1654 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px 0.8486 -0.1140 0.4099 0.5328 1.7420 -1.5087 0.0000 2 B :px -0.4496 0.8065 1.3985 -5.3217 0.9837 7.3523 -0.0000 3 B :px -0.2840 -1.2355 -0.7621 0.6710 -0.0305 0.0421 -0.0000 4 B :dxz 0.1002 0.0954 0.1240 -0.2817 0.0691 0.9619 0.0000 5 B :dxz 0.0093 -0.0249 -0.7466 -1.7764 2.0652 1.2397 -0.0000 6 B :fxxx 0.0086 -0.0701 -0.0994 0.2714 0.1746 -0.4328 -0.2045 7 B :fxyy 0.0086 -0.0701 -0.0994 0.2714 0.1746 -0.4328 0.6135 8 B :fxzz 0.0339 -0.0472 -0.1372 0.0749 0.2521 -0.1770 0.0000 9 F :px 1.0346 0.2531 -0.2156 0.3095 -0.1377 0.6023 -0.0000 10 F :px -0.2605 -0.1917 -0.1556 0.6173 0.7397 -0.3624 -0.0000 11 F :px -0.2143 -0.0051 0.0265 2.4758 -4.7329 -4.5066 0.0000 12 F :dxz -0.0401 -0.0084 -0.0130 -0.0066 -0.0355 -0.0148 -0.0000 13 F :dxz -0.0130 0.0443 0.0737 -0.2085 -0.0816 0.5897 -0.0000 14 F :fxxx 0.0114 0.0086 0.0024 -0.0218 -0.0549 -0.0132 0.0016 15 F :fxyy 0.0114 0.0086 0.0024 -0.0218 -0.0549 -0.0132 -0.0048 16 F :fxzz 0.0275 0.0095 -0.0067 -0.0070 -0.0491 -0.0431 0.0000 Orbital 8 9 10 11 1 B :px -0.4630 0.6697 0.3520 4.9012 2 B :px -2.5534 3.7275 -0.4036 1.0333 3 B :px 0.1770 -0.9317 0.0055 -1.6676 4 B :dxz 0.2124 0.2966 1.4733 1.4128 5 B :dxz -1.5502 -0.2607 0.4201 1.0797 6 B :fxxx 0.2158 -0.7493 0.0543 -0.2002 7 B :fxyy 0.2158 -0.7493 0.0543 -0.2002 8 B :fxzz -0.7454 -0.6748 1.0968 0.2414 9 F :px -0.3993 0.3515 -0.1316 -2.4242 10 F :px 0.6875 -1.3093 -1.6752 2.2215 11 F :px 3.1604 0.7059 -0.9676 -3.2124 12 F :dxz -0.0231 -0.0606 -0.0013 0.0099 13 F :dxz -0.0373 0.0020 -0.8996 1.2871 14 F :fxxx -0.0192 0.0613 0.0278 -0.2398 15 F :fxyy -0.0192 0.0613 0.0278 -0.2398 16 F :fxzz -0.0314 0.0718 0.0311 -0.2926 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py 0.8486 -0.1140 0.4099 0.5328 1.7420 -1.5087 -0.0000 2 B :py -0.4496 0.8065 1.3985 -5.3217 0.9837 7.3523 -0.0000 3 B :py -0.2840 -1.2355 -0.7621 0.6710 -0.0305 0.0421 0.0000 4 B :dyz 0.1002 0.0954 0.1240 -0.2817 0.0691 0.9619 -0.0000 5 B :dyz 0.0093 -0.0249 -0.7466 -1.7764 2.0652 1.2397 -0.0000 6 B :fxxy 0.0086 -0.0701 -0.0994 0.2714 0.1746 -0.4328 0.6135 7 B :fyyy 0.0086 -0.0701 -0.0994 0.2714 0.1746 -0.4328 -0.2045 8 B :fyzz 0.0339 -0.0472 -0.1372 0.0749 0.2521 -0.1770 -0.0000 9 F :py 1.0346 0.2531 -0.2156 0.3095 -0.1377 0.6023 -0.0000 10 F :py -0.2605 -0.1917 -0.1556 0.6173 0.7397 -0.3624 0.0000 11 F :py -0.2143 -0.0051 0.0265 2.4758 -4.7329 -4.5066 0.0000 12 F :dyz -0.0401 -0.0084 -0.0130 -0.0066 -0.0355 -0.0148 -0.0000 13 F :dyz -0.0130 0.0443 0.0737 -0.2085 -0.0816 0.5897 -0.0000 14 F :fxxy 0.0114 0.0086 0.0024 -0.0218 -0.0549 -0.0132 -0.0048 15 F :fyyy 0.0114 0.0086 0.0024 -0.0218 -0.0549 -0.0132 0.0016 16 F :fyzz 0.0275 0.0095 -0.0067 -0.0070 -0.0491 -0.0431 0.0000 Orbital 8 9 10 11 1 B :py -0.4630 0.6697 0.3520 4.9012 2 B :py -2.5534 3.7275 -0.4036 1.0333 3 B :py 0.1770 -0.9317 0.0055 -1.6676 4 B :dyz 0.2124 0.2966 1.4733 1.4128 5 B :dyz -1.5502 -0.2607 0.4201 1.0797 6 B :fxxy 0.2158 -0.7493 0.0543 -0.2002 7 B :fyyy 0.2158 -0.7493 0.0543 -0.2002 8 B :fyzz -0.7454 -0.6748 1.0968 0.2414 9 F :py -0.3993 0.3515 -0.1316 -2.4242 10 F :py 0.6875 -1.3093 -1.6752 2.2215 11 F :py 3.1604 0.7059 -0.9676 -3.2124 12 F :dyz -0.0231 -0.0606 -0.0013 0.0099 13 F :dyz -0.0373 0.0020 -0.8996 1.2871 14 F :fxxy -0.0192 0.0613 0.0278 -0.2398 15 F :fyyy -0.0192 0.0613 0.0278 -0.2398 16 F :fyzz -0.0314 0.0718 0.0311 -0.2926 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy 0.0469 0.6541 0.7659 -1.3748 -0.5674 0.6879 2 B :dxy -1.0135 -0.4129 -0.4883 0.0646 0.1768 0.0324 3 B :fxyz -0.0475 0.8028 -0.7490 -1.0673 -0.1623 0.4942 4 F :dxy -0.0160 0.0537 -0.0024 -0.0140 0.3835 1.1708 5 F :dxy -0.0239 0.0195 0.3309 1.9172 0.1780 -1.3496 6 F :fxyz 0.0113 0.0280 -0.0184 -0.0274 -1.0075 0.4716 Total CPU time used in SIRIUS : 0.44 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 16:02:43 2019 Host name : nazare064.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.5682 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -8.0028 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 : -121.2156783539281690 Iter. 1: Coupled cluster CC2 energy : -121.2156630234902792 Iter. 2: Coupled cluster CC2 energy : -121.2169694426755058 Iter. 3: Coupled cluster CC2 energy : -121.2170947492594024 Iter. 4: Coupled cluster CC2 energy : -121.2170536877008402 Iter. 5: Coupled cluster CC2 energy : -121.2170501567931922 Iter. 6: Coupled cluster CC2 energy : -121.2170522996537159 Iter. 7: Coupled cluster CC2 energy : -121.2170522990385564 CC2 energy converged to within 0.10D-07 is -121.217052299039 Final 2-norm of the CC vector function: 1.08898943D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -120.9188245959 Total MP2 energy: -121.2156783539 Total CC2 energy: -121.2170522990 +--------------------------------------------+ ! 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. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2746856405 7.4745765007 2 0.3833881989 10.4325235825 3 0.5884903975 16.0136383091 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -120.942366658536500 @@ 1 2 -120.833664100115499 @@ 1 3 -120.628561901581520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7603 % Double Excitation Contribution : 2.2397 % ||T1||/||T2|| : 6.6068 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 | | 0.982628 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.066889 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.064932 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.047842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197748 Printed all double excitations greater than 0.029931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1192 % Double Excitation Contribution : 1.8808 % ||T1||/||T2|| : 7.2229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.984256 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.034146 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.089096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198110 Printed all double excitations greater than 0.027428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8943 % Double Excitation Contribution : 3.1057 % ||T1||/||T2|| : 5.5856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.983693 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.054346 | | 1 1 1 1 | 3 2 3 3 | 57 56 | 1652 | -0.040993 | | 1 1 1 1 | 4 3 3 3 | 58 57 | 1710 | -0.067072 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.051181 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.049723 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.051181 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.049723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.196870 Printed all double excitations greater than 0.035246 -------------------------- 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. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2546267920 6.9287474675 2 0.3268245161 8.8933474778 3 0.5620064497 15.2929734323 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -120.962425507031185 @@ 1 2 -120.890227782904290 @@ 1 3 -120.655045849298872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5213 % Double Excitation Contribution (+/-): 0.0855 % / 0.3932 % ||T1||/||T2|| : 14.4184 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 | | 0.972009 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.031702 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.026693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199521 Printed all double excitations greater than 0.013838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6934 % Double Excitation Contribution (+/-): 0.0469 % / 0.2597 % ||T1||/||T2|| : 18.0317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.975338 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.025823 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.012567 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.012913 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.013415 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.012690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.199693 Printed all double excitations greater than 0.011075 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6673 % Double Excitation Contribution (+/-): 0.0553 % / 0.2773 % ||T1||/||T2|| : 17.3091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.996262 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.018013 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.021318 | | 1 1 1 1 | 4 3 3 3 | 58 57 | (-) 1710 | -0.017408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199667 Printed all double excitations greater than 0.011535 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2785394329 7.5794435273 2 0.5446304195 14.8201475961 3 0.6388266857 17.3833583891 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -120.938512866102229 @@ 2 2 -120.672421879586921 @@ 2 3 -120.578225613304085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9856 % Double Excitation Contribution : 3.0144 % ||T1||/||T2|| : 5.6722 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 | | 0.981979 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.080465 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.093436 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.060782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.196963 Printed all double excitations greater than 0.034724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0377 % Double Excitation Contribution : 1.9623 % ||T1||/||T2|| : 7.0683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.983563 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.053020 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.036226 | | 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.036226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2738 % Double Excitation Contribution : 4.7262 % ||T1||/||T2|| : 4.4898 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 | | 0.948936 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.071681 | | 2 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.047898 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.045198 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | 0.051316 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | 0.053097 | | 1 1 2 1 | 16 22 1 1 | 61 22 | 1699 | 0.049662 | | 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | 0.049323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.195217 Printed all double excitations greater than 0.043480 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2347398412 6.3875960081 2 0.4488732535 12.2144625618 3 0.6348722149 17.2757517648 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -120.982312457845538 @@ 2 2 -120.768179045566455 @@ 2 3 -120.582180084103229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6501 % Double Excitation Contribution (+/-): 0.0538 % / 0.2961 % ||T1||/||T2|| : 16.8753 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 | | 0.955025 | | 2 1 | 2 3 | 32 | | -0.275111 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016962 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.027820 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.015766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199650 Printed all double excitations greater than 0.011831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6329 % Double Excitation Contribution (+/-): 0.0618 % / 0.3052 % ||T1||/||T2|| : 16.4753 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 | | 0.269479 | | 2 1 | 2 3 | 32 | | 0.951543 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.013918 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.020383 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.020723 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.014803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199633 Printed all double excitations greater than 0.012117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3124 % Double Excitation Contribution (+/-): 0.5272 % / 1.1605 % ||T1||/||T2|| : 7.6325 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 | | 0.957031 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.035638 | | 2 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.026938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.198305 Printed all double excitations greater than 0.025982 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2785394329 7.5794435273 2 0.5446304195 14.8201475961 3 0.6388266857 17.3833583891 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -120.938512866102229 @@ 3 2 -120.672421879586906 @@ 3 3 -120.578225613304099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9856 % Double Excitation Contribution : 3.0144 % ||T1||/||T2|| : 5.6722 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 | | 0.981979 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.080465 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.093436 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.060782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.196963 Printed all double excitations greater than 0.034724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0377 % Double Excitation Contribution : 1.9623 % ||T1||/||T2|| : 7.0683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.983563 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.053020 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.036226 | | 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.036226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2738 % Double Excitation Contribution : 4.7262 % ||T1||/||T2|| : 4.4898 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 | | 0.948936 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.071681 | | 3 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.047898 | | 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | 0.049323 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.045198 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | 0.051316 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | 0.053097 | | 1 1 3 1 | 10 22 1 1 | 61 22 | 1699 | 0.049662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.195217 Printed all double excitations greater than 0.043480 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2347398412 6.3875960081 2 0.4488732535 12.2144625618 3 0.6348722149 17.2757517648 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -120.982312457845538 @@ 3 2 -120.768179045566427 @@ 3 3 -120.582180084103229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6501 % Double Excitation Contribution (+/-): 0.0538 % / 0.2961 % ||T1||/||T2|| : 16.8753 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 | | 0.955025 | | 3 1 | 2 3 | 32 | | -0.275111 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016962 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.027820 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.015766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199650 Printed all double excitations greater than 0.011831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6329 % Double Excitation Contribution (+/-): 0.0618 % / 0.3052 % ||T1||/||T2|| : 16.4753 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 | | 0.269479 | | 3 1 | 2 3 | 32 | | 0.951543 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.013918 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.020383 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.020723 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.014803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199633 Printed all double excitations greater than 0.012117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3124 % Double Excitation Contribution (+/-): 0.5272 % / 1.1605 % ||T1||/||T2|| : 7.6325 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 | | 0.957031 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.035638 | | 3 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.026938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.198305 Printed all double excitations greater than 0.025982 ******************************************************************************* -------------------------- 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. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5884907646 16.0136482991 2 0.9578726465 26.0650406080 3 0.9781289729 26.6162432892 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.628561534454136 @@ 4 2 -120.259179652543892 @@ 4 3 -120.238923326113266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2348 % Double Excitation Contribution : 3.7652 % ||T1||/||T2|| : 5.0556 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 | | 0.980339 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.101999 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.049556 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.049556 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.050799 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.054153 | | 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | -0.040842 | | 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | -0.066840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.196199 Printed all double excitations greater than 0.038808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2834 % Double Excitation Contribution : 4.7166 % ||T1||/||T2|| : 4.4946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | -0.972426 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 16 1 1 | 2 16 | 6806 | 0.046760 | | 3 1 2 1 | 4 15 1 1 | 22 15 | 6778 | -0.047481 | | 3 1 2 1 | 10 15 1 1 | 28 15 | 6784 | -0.047083 | | 3 1 2 1 | 12 16 1 1 | 30 16 | 6834 | -0.050778 | | 2 1 3 1 | 12 16 1 1 | 45 16 | 6849 | -0.050778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195226 Printed all double excitations greater than 0.043436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5829 % Double Excitation Contribution : 91.4171 % ||T1||/||T2|| : 0.3064 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 | | -0.191126 | | 3 2 | 1 1 | 19 | | -0.191126 | | 4 1 | 1 3 | 13 | | -0.095326 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.954230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.058593 Printed all double excitations greater than 0.191225 ******************************************************************************* -------------------------- 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. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5620060405 15.2929622976 2 0.9581791504 26.0733810036 3 0.9749072654 26.5285761671 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.655046258491538 @@ 4 2 -120.258873148633526 @@ 4 3 -120.242145033667043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6674 % Double Excitation Contribution (+/-): 0.0553 % / 0.2773 % ||T1||/||T2|| : 17.3094 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 | | 0.996263 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.018007 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.021308 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.017409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199667 Printed all double excitations greater than 0.011535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3409 % Double Excitation Contribution (+/-): 0.4767 % / 1.1824 % ||T1||/||T2|| : 7.6988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | -0.987476 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 12 16 1 1 | 30 16 | (-) 6834 | 0.025762 | | 2 1 3 1 | 12 16 1 1 | 45 16 | (-) 6849 | 0.025762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198334 Printed all double excitations greater than 0.025762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.7806 % Double Excitation Contribution (+/-): 0.1056 % / 79.1137 % ||T1||/||T2|| : 0.5122 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 | | -0.315697 | | 3 2 | 1 1 | 19 | | 0.315710 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.888125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.091172 Printed all double excitations greater than 0.178011 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 : -121.2170522990385564 Iter. 1: Coupled cluster CCSD energy : -121.2235420825766710 Iter. 2: Coupled cluster CCSD energy : -121.2275048089262839 Iter. 3: Coupled cluster CCSD energy : -121.2272693585040315 Iter. 4: Coupled cluster CCSD energy : -121.2271957720834195 Iter. 5: Coupled cluster CCSD energy : -121.2271996578865014 Iter. 6: Coupled cluster CCSD energy : -121.2271983906348538 Iter. 7: Coupled cluster CCSD energy : -121.2271982208887522 Iter. 8: Coupled cluster CCSD energy : -121.2271982729096607 Iter. 9: Coupled cluster CCSD energy : -121.2271982675098911 CCSD energy converged to within 0.10D-07 is -121.227198267510 Final 2-norm of the CC vector function: 6.79125378D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -120.9188245959 Total RSTAR energy: -121.2170522990 Total CCSD energy: -121.2271982675 +--------------------------------------------+ ! 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 0.2738337263 7.4513947351 2 0.3790513309 10.3145114003 3 0.5687736730 15.4771189454 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -120.953364541243502 @@ 1 2 -120.848146936614967 @@ 1 3 -120.658424594479143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4202 % Double Excitation Contribution : 3.5798 % ||T1||/||T2|| : 5.1898 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 | | 0.976034 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.078571 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.092634 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.074959 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.040884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.196388 Printed all double excitations greater than 0.037841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3169 % Double Excitation Contribution : 3.6831 % ||T1||/||T2|| : 5.1138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.975507 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.059355 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.128193 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.045588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.196282 Printed all double excitations greater than 0.038383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1757 % Double Excitation Contribution : 13.8243 % ||T1||/||T2|| : 2.4967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.927476 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 3 3 3 | 58 57 | 1710 | -0.076096 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.137566 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.177683 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.137566 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.177683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.185662 Printed all double excitations greater than 0.074362 -------------------------- 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 0.2553078179 6.9472791249 2 0.3279830377 8.9248724533 3 0.5605295570 15.2527851371 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -120.971890449602498 @@ 1 2 -120.899215229805733 @@ 1 3 -120.666668710489574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2731 % Double Excitation Contribution (+/-): 0.0838 % / 0.6431 % ||T1||/||T2|| : 11.6863 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 | | 0.972998 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.043537 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.034392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4708 % Double Excitation Contribution (+/-): 0.0448 % / 0.4844 % ||T1||/||T2|| : 13.7101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.976883 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.038301 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.020667 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.018577 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.019165 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.015784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.014549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2631 % Double Excitation Contribution (+/-): 0.0595 % / 0.6774 % ||T1||/||T2|| : 11.6063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.994387 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.032830 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.038475 | | 1 1 1 1 | 4 3 3 3 | 58 57 | (-) 1710 | -0.029847 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.017699 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.017699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199262 Printed all double excitations greater than 0.017168 ******************************************************************************* -------------------------- 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 0.2752360588 7.4895541443 2 0.5422529956 14.7554546011 3 0.6467683435 17.5994618902 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -120.951962208715884 @@ 2 2 -120.684945271953453 @@ 2 3 -120.580429923995823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8198 % Double Excitation Contribution : 5.1802 % ||T1||/||T2|| : 4.2784 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 | | 0.970829 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.101788 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.131045 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.082731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.194751 Printed all double excitations greater than 0.045520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1313 % Double Excitation Contribution : 3.8687 % ||T1||/||T2|| : 4.9848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.974153 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.079558 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.041906 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.042560 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.060980 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.042560 | | 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.060980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196093 Printed all double excitations greater than 0.039338 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2003 % Double Excitation Contribution : 5.7997 % ||T1||/||T2|| : 4.0302 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 | | 0.935643 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.084234 | | 2 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.058899 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.066498 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.058507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.194114 Printed all double excitations greater than 0.048165 ******************************************************************************* -------------------------- 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 0.2352496032 6.4014673368 2 0.4485495299 12.2056535960 3 0.6403073519 17.4236493654 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -120.991948664349465 @@ 2 2 -120.778648737583154 @@ 2 3 -120.586890915595092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3817 % Double Excitation Contribution (+/-): 0.0525 % / 0.5658 % ||T1||/||T2|| : 12.6783 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 | | 0.954989 | | 2 1 | 2 3 | 32 | | -0.270154 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026451 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042056 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.024251 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.017408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.015726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2870 % Double Excitation Contribution (+/-): 0.0626 % / 0.6504 % ||T1||/||T2|| : 11.8005 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 | | 0.261037 | | 2 1 | 2 3 | 32 | | 0.952245 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.019566 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.038505 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.035585 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.024348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199286 Printed all double excitations greater than 0.016888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1727 % Double Excitation Contribution (+/-): 0.4649 % / 2.3624 % ||T1||/||T2|| : 5.8626 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 | | 0.942127 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.042440 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.085191 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.040352 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.035125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.197152 Printed all double excitations greater than 0.033629 ******************************************************************************* -------------------------- 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 0.2752360588 7.4895541443 2 0.5422529956 14.7554546011 3 0.6467683435 17.5994618902 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -120.951962208715898 @@ 3 2 -120.684945271953467 @@ 3 3 -120.580429923995823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8198 % Double Excitation Contribution : 5.1802 % ||T1||/||T2|| : 4.2784 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 | | 0.970829 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.101788 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.131045 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.082731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.194751 Printed all double excitations greater than 0.045520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1313 % Double Excitation Contribution : 3.8687 % ||T1||/||T2|| : 4.9848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.974153 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.079558 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.041906 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.042560 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.060980 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.042560 | | 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.060980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196093 Printed all double excitations greater than 0.039338 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2003 % Double Excitation Contribution : 5.7997 % ||T1||/||T2|| : 4.0302 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 | | 0.935643 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.084234 | | 3 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.058899 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.066498 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.058507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.194114 Printed all double excitations greater than 0.048165 ******************************************************************************* -------------------------- 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 0.2352496032 6.4014673368 2 0.4485495299 12.2056535960 3 0.6403073519 17.4236493654 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -120.991948664349479 @@ 3 2 -120.778648737583183 @@ 3 3 -120.586890915595092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3817 % Double Excitation Contribution (+/-): 0.0525 % / 0.5658 % ||T1||/||T2|| : 12.6783 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 | | 0.954989 | | 3 1 | 2 3 | 32 | | -0.270154 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026451 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042056 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.024251 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.017408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.015726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2870 % Double Excitation Contribution (+/-): 0.0626 % / 0.6504 % ||T1||/||T2|| : 11.8005 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 | | 0.261037 | | 3 1 | 2 3 | 32 | | 0.952245 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.019566 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.038505 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.035585 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.024348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199286 Printed all double excitations greater than 0.016888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1727 % Double Excitation Contribution (+/-): 0.4649 % / 2.3624 % ||T1||/||T2|| : 5.8626 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 | | 0.942127 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.042440 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.085191 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.040352 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.035125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.197152 Printed all double excitations greater than 0.033629 ******************************************************************************* -------------------------- 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 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5687741482 15.4771318751 2 0.7116281819 19.3643878711 3 0.9067696945 24.6744585481 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.658424119318937 @@ 4 2 -120.515570085656137 @@ 4 3 -120.320428572968510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5074 % Double Excitation Contribution : 17.4926 % ||T1||/||T2|| : 2.1718 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 | | 0.907521 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.269198 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.173863 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.173863 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.111621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.181667 Printed all double excitations greater than 0.083648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.5226 % Double Excitation Contribution : 87.4774 % ||T1||/||T2|| : 0.3784 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 | | -0.342953 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.792504 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.304127 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.304127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.070774 Printed all double excitations greater than 0.187059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0175 % Double Excitation Contribution : 94.9825 % ||T1||/||T2|| : 0.2298 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 | | 0.086775 | | 2 3 | 2 1 | 35 | | -0.052603 | | 3 2 | 1 1 | 19 | | 0.086780 | | 3 2 | 2 1 | 20 | | -0.052602 | | 4 1 | 1 2 | 7 | | 0.069763 | | 4 1 | 1 3 | 13 | | 0.142919 | | 4 1 | 3 3 | 15 | | 0.047800 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.416871 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.513681 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.513642 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.386240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.044800 Printed all double excitations greater than 0.194918 ******************************************************************************* -------------------------- 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 0.5605291683 15.2527745606 2 0.6711375438 18.2625815613 3 0.8400582634 22.8591481653 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.666669099167720 @@ 4 2 -120.556060723739961 @@ 4 3 -120.387140004067362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2630 % Double Excitation Contribution (+/-): 0.0595 % / 0.6775 % ||T1||/||T2|| : 11.6056 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 | | 0.994387 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.017710 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.017710 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.032825 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.038478 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.029854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199262 Printed all double excitations greater than 0.017169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2705 % Double Excitation Contribution (+/-): 0.1715 % / 97.5580 % ||T1||/||T2|| : 0.1524 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 | | -0.102019 | | 3 2 | 1 1 | 19 | | 0.102019 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.820065 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.365100 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.365100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.030136 Printed all double excitations greater than 0.197716 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3765 % Double Excitation Contribution (+/-): 0.1956 % / 91.4280 % ||T1||/||T2|| : 0.3024 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 | | 0.180350 | | 3 2 | 1 1 | 19 | | 0.180350 | | 4 1 | 1 3 | 13 | | 0.118995 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.656561 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.656561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.057884 Printed all double excitations greater than 0.191440 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 : -121.2271982675098911 Iter. 1: Coupled cluster CC3 energy : -121.2335471387613381 Iter. 2: Coupled cluster CC3 energy : -121.2336594178122340 Iter. 3: Coupled cluster CC3 energy : -121.2338047285114584 Iter. 4: Coupled cluster CC3 energy : -121.2338210092458866 Iter. 5: Coupled cluster CC3 energy : -121.2338165225497875 Iter. 6: Coupled cluster CC3 energy : -121.2338163990894344 Iter. 7: Coupled cluster CC3 energy : -121.2338166138608813 Iter. 8: Coupled cluster CC3 energy : -121.2338165765435036 Iter. 9: Coupled cluster CC3 energy : -121.2338165806200152 CC3 energy converged to within 0.10D-07 is -121.233816580620 Final 2-norm of the CC vector function: 2.66371735D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -120.9188245959 Total RSTAR energy: -121.2271982675 Total CC3 energy: -121.2338165806 +--------------------------------------------+ ! 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= 0.568774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2735094098 7.4425696344 2 0.3779682258 10.2850386121 3 0.5613697232 15.2756472224 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -120.960307170846193 @@ 1 2 -120.855848354795498 @@ 1 3 -120.672446857400089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8056 % Double Excitation Contribution : 4.1944 % ||T1||/||T2|| : 4.7793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.972906 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.088131 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.098786 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.079685 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.044847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.195761 Printed all double excitations greater than 0.040961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9731 % Double Excitation Contribution : 4.0269 % ||T1||/||T2|| : 4.8819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.974043 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062212 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.133771 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.046857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195932 Printed all double excitations greater than 0.040134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.0044 % Double Excitation Contribution : 20.9956 % ||T1||/||T2|| : 1.9398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.887873 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.189624 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.219287 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.189624 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.219287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.177769 Printed all double excitations greater than 0.091642 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= 0.561370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273509 7.442548 2 0.377968 10.285043 3 0.561383 15.275996 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -120.672434057829406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8056 % Double Excitation Contribution : 4.1944 % ||T1||/||T2|| : 4.7793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.972906 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.088131 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.098786 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.079685 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.044847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.195761 Printed all double excitations greater than 0.040961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9731 % Double Excitation Contribution : 4.0269 % ||T1||/||T2|| : 4.8819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.974042 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062213 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.133771 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.046857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195932 Printed all double excitations greater than 0.040134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.0044 % Double Excitation Contribution : 20.9956 % ||T1||/||T2|| : 1.9398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.887873 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.189624 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.219287 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.189624 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.219287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.177769 Printed all double excitations greater than 0.091642 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= 0.377968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273554 7.443771 2 0.378019 10.286419 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -120.855797612097490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8448 % Double Excitation Contribution : 4.1552 % ||T1||/||T2|| : 4.8027 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 | | 0.973111 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.087461 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.098372 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.079417 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.044637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.195801 Printed all double excitations greater than 0.040769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9922 % Double Excitation Contribution : 4.0078 % ||T1||/||T2|| : 4.8940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.974135 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062028 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.133436 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.046819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195951 Printed all double excitations greater than 0.040039 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273578 7.444430 Converged root to diff. -0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -120.960238787052049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8650 % Double Excitation Contribution : 4.1350 % ||T1||/||T2|| : 4.8150 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 | | 0.973215 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.087121 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.098155 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.079259 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.044525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.195821 Printed all double excitations greater than 0.040669 -------------------------- 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= 0.560530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2556139329 6.9556089375 2 0.3289096108 8.9500857906 3 0.5608099060 15.2604138219 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -120.978202647721716 @@ 1 2 -120.904906969790602 @@ 1 3 -120.673006674583078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1598 % Double Excitation Contribution (+/-): 0.0991 % / 0.7411 % ||T1||/||T2|| : 10.8636 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 | | 0.972374 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.047107 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.036434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3998 % Double Excitation Contribution (+/-): 0.0536 % / 0.5466 % ||T1||/||T2|| : 12.8695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.977595 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041564 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.021459 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019686 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.019355 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.015814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.015494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1514 % Double Excitation Contribution (+/-): 0.0679 % / 0.7807 % ||T1||/||T2|| : 10.8092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.993848 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.036141 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.040469 | | 1 1 1 1 | 4 3 3 3 | 58 57 | (-) 1710 | -0.031149 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.020615 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.020615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199150 Printed all double excitations greater than 0.018424 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= 0.560810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255614 6.955612 2 0.328910 8.950089 3 0.560810 15.260415 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -120.673006616632321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1598 % Double Excitation Contribution (+/-): 0.0991 % / 0.7411 % ||T1||/||T2|| : 10.8636 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 | | 0.972374 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.047107 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.036434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3998 % Double Excitation Contribution (+/-): 0.0536 % / 0.5466 % ||T1||/||T2|| : 12.8695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.977595 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041564 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.021459 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019686 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.019355 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.015814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.015494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1514 % Double Excitation Contribution (+/-): 0.0679 % / 0.7807 % ||T1||/||T2|| : 10.8092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.993848 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.036141 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.040469 | | 1 1 1 1 | 4 3 3 3 | 58 57 | (-) 1710 | -0.031149 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.020615 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.020615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199150 Printed all double excitations greater than 0.018424 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= 0.328910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255630 6.956044 2 0.328875 8.949147 Converged root to diff. 0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -120.904941461308525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1677 % Double Excitation Contribution (+/-): 0.0981 % / 0.7342 % ||T1||/||T2|| : 10.9153 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 | | 0.972448 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.046820 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.036285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199166 Printed all double excitations greater than 0.018246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4047 % Double Excitation Contribution (+/-): 0.0529 % / 0.5424 % ||T1||/||T2|| : 12.9221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.977562 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041307 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.021408 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019622 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.019349 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.015815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.015431 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255636 6.956197 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -120.978181022389478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1697 % Double Excitation Contribution (+/-): 0.0978 % / 0.7324 % ||T1||/||T2|| : 10.9289 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 | | 0.972465 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.046750 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.036249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018224 ******************************************************************************* -------------------------- 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= 0.646768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2748169357 7.4781492256 2 0.5410064395 14.7215340842 3 0.6421070688 17.4726221518 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -120.958999644888806 @@ 2 2 -120.692810141159953 @@ 2 3 -120.591709511867293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1281 % Double Excitation Contribution : 5.8719 % ||T1||/||T2|| : 4.0038 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 | | 0.967207 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.113029 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.138254 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.086235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194039 Printed all double excitations greater than 0.048464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0982 % Double Excitation Contribution : 4.9018 % ||T1||/||T2|| : 4.4046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.968964 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.109293 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.048107 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.048054 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.063676 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.048054 | | 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.063676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195037 Printed all double excitations greater than 0.044280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0544 % Double Excitation Contribution : 8.9456 % ||T1||/||T2|| : 3.1904 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 | | 0.921691 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.116033 | | 2 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.068257 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.120444 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.065758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.190845 Printed all double excitations greater than 0.059818 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= 0.642107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274817 7.478159 2 0.541010 14.721623 3 0.642114 17.472800 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -120.591702966291663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1282 % Double Excitation Contribution : 5.8718 % ||T1||/||T2|| : 4.0038 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 | | 0.967208 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.113027 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.138254 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.086234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194039 Printed all double excitations greater than 0.048464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0984 % Double Excitation Contribution : 4.9016 % ||T1||/||T2|| : 4.4047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.968965 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.109289 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.048105 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.048054 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.063676 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.048054 | | 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.063676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195037 Printed all double excitations greater than 0.044279 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0578 % Double Excitation Contribution : 8.9422 % ||T1||/||T2|| : 3.1911 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 | | 0.921710 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.115994 | | 2 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.068246 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.120430 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.065753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.190848 Printed all double excitations greater than 0.059807 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= 0.541010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274834 7.478604 2 0.541084 14.723633 Converged root to diff. -0.000074 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -120.692732995183121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1538 % Double Excitation Contribution : 5.8462 % ||T1||/||T2|| : 4.0131 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 | | 0.967343 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.112568 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.137990 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.086108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.194066 Printed all double excitations greater than 0.048358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1438 % Double Excitation Contribution : 4.8562 % ||T1||/||T2|| : 4.4263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.969197 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.107935 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.047859 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.047848 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.063624 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.047848 | | 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.063624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195083 Printed all double excitations greater than 0.044074 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274879 7.479831 Converged root to diff. -0.000045 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -120.958937847921121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2097 % Double Excitation Contribution : 5.7903 % ||T1||/||T2|| : 4.0337 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 | | 0.967640 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.111593 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.137406 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.085836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.194123 Printed all double excitations greater than 0.048126 ******************************************************************************* -------------------------- 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= 0.640307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2359444674 6.4203755534 2 0.4487358638 12.2107239985 3 0.6317512331 17.1908255293 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -120.997872113263796 @@ 2 2 -120.785080716826769 @@ 2 3 -120.602065347508244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3000 % Double Excitation Contribution (+/-): 0.0619 % / 0.6381 % ||T1||/||T2|| : 11.9104 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 | | 0.954549 | | 2 1 | 2 3 | 32 | | -0.269877 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029102 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.044355 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.025362 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.018261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.016733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1755 % Double Excitation Contribution (+/-): 0.0736 % / 0.7509 % ||T1||/||T2|| : 10.9673 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 | | 0.261174 | | 2 1 | 2 3 | 32 | | 0.951531 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.021697 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.043098 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.037232 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.025637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018161 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9570 % Double Excitation Contribution (+/-): 0.6564 % / 10.3866 % ||T1||/||T2|| : 2.8382 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 | | 0.897877 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.251262 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.069271 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.069919 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.102952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.188634 Printed all double excitations greater than 0.066462 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= 0.631751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235941 6.420283 2 0.448735 12.210692 3 0.631786 17.191776 Converged root to diff. -0.000035 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -120.602030431590961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3000 % Double Excitation Contribution (+/-): 0.0619 % / 0.6381 % ||T1||/||T2|| : 11.9105 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 | | 0.954551 | | 2 1 | 2 3 | 32 | | -0.269869 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029102 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.044354 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.025362 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.018261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.016733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1755 % Double Excitation Contribution (+/-): 0.0736 % / 0.7509 % ||T1||/||T2|| : 10.9674 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 | | 0.261157 | | 2 1 | 2 3 | 32 | | 0.951536 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.021696 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.043098 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.037231 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.025637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018161 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9651 % Double Excitation Contribution (+/-): 0.6556 % / 10.3793 % ||T1||/||T2|| : 2.8394 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 | | 0.897926 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.251158 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.069275 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.069915 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.102938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.188643 Printed all double excitations greater than 0.066438 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= 0.448735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235933 6.420061 2 0.448775 12.211795 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -120.785041366757127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3049 % Double Excitation Contribution (+/-): 0.0614 % / 0.6337 % ||T1||/||T2|| : 11.9528 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 | | 0.954604 | | 2 1 | 2 3 | 32 | | -0.269809 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028921 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.044211 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.025301 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.018224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199304 Printed all double excitations greater than 0.016674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1816 % Double Excitation Contribution (+/-): 0.0730 % / 0.7455 % ||T1||/||T2|| : 11.0084 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 | | 0.261007 | | 2 1 | 2 3 | 32 | | 0.951623 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.021540 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.042894 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.037145 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.025584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018093 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235928 6.419917 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -120.997888949201098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3098 % Double Excitation Contribution (+/-): 0.0608 % / 0.6294 % ||T1||/||T2|| : 11.9952 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 | | 0.954661 | | 2 1 | 2 3 | 32 | | -0.269734 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028748 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.044060 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.025235 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.018184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199309 Printed all double excitations greater than 0.016616 ******************************************************************************* -------------------------- 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= 0.646768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2748169357 7.4781492256 2 0.5410064395 14.7215340842 3 0.6421070688 17.4726221518 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -120.958999644888820 @@ 3 2 -120.692810141159953 @@ 3 3 -120.591709511867293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1281 % Double Excitation Contribution : 5.8719 % ||T1||/||T2|| : 4.0038 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 | | 0.967207 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.113029 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.138254 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.086235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194039 Printed all double excitations greater than 0.048464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0982 % Double Excitation Contribution : 4.9018 % ||T1||/||T2|| : 4.4046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.968964 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.109293 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.048107 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.048054 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.063676 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.048054 | | 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.063676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195037 Printed all double excitations greater than 0.044280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0544 % Double Excitation Contribution : 8.9456 % ||T1||/||T2|| : 3.1904 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 | | 0.921691 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.116033 | | 3 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.068257 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.120444 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.065758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.190845 Printed all double excitations greater than 0.059818 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= 0.642107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274817 7.478159 2 0.541010 14.721623 3 0.642114 17.472800 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -120.591702966291663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1282 % Double Excitation Contribution : 5.8718 % ||T1||/||T2|| : 4.0038 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 | | 0.967208 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.113027 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.138254 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.086234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194039 Printed all double excitations greater than 0.048464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0984 % Double Excitation Contribution : 4.9016 % ||T1||/||T2|| : 4.4047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.968965 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.109289 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.048105 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.048054 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.063676 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.048054 | | 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.063676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195037 Printed all double excitations greater than 0.044279 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0578 % Double Excitation Contribution : 8.9422 % ||T1||/||T2|| : 3.1911 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 | | 0.921710 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.115994 | | 3 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.068246 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.120430 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.065753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.190848 Printed all double excitations greater than 0.059807 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= 0.541010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274834 7.478604 2 0.541084 14.723633 Converged root to diff. -0.000074 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -120.692732995183121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1538 % Double Excitation Contribution : 5.8462 % ||T1||/||T2|| : 4.0131 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 | | 0.967343 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.112568 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.137990 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.086108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.194066 Printed all double excitations greater than 0.048358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1438 % Double Excitation Contribution : 4.8562 % ||T1||/||T2|| : 4.4263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.969197 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.107935 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.047859 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.047848 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.063624 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.047848 | | 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.063624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195083 Printed all double excitations greater than 0.044074 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274879 7.479831 Converged root to diff. -0.000045 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -120.958937847921135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2097 % Double Excitation Contribution : 5.7903 % ||T1||/||T2|| : 4.0337 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 | | 0.967640 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.111593 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.137406 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.085836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.194123 Printed all double excitations greater than 0.048126 ******************************************************************************* -------------------------- 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= 0.640307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2359444674 6.4203755534 2 0.4487358638 12.2107239985 3 0.6317512331 17.1908255293 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -120.997872113263796 @@ 3 2 -120.785080716826783 @@ 3 3 -120.602065347508244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3000 % Double Excitation Contribution (+/-): 0.0619 % / 0.6381 % ||T1||/||T2|| : 11.9104 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 | | 0.954549 | | 3 1 | 2 3 | 32 | | -0.269877 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029102 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.044355 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.025362 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.018261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.016733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1755 % Double Excitation Contribution (+/-): 0.0736 % / 0.7509 % ||T1||/||T2|| : 10.9673 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 | | 0.261174 | | 3 1 | 2 3 | 32 | | 0.951531 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.021697 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.043098 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.037232 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.025637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018161 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9570 % Double Excitation Contribution (+/-): 0.6564 % / 10.3866 % ||T1||/||T2|| : 2.8382 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 | | 0.897877 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.251262 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.069271 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.069919 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.102952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.188634 Printed all double excitations greater than 0.066462 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= 0.631751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235941 6.420283 2 0.448735 12.210692 3 0.631786 17.191776 Converged root to diff. -0.000035 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -120.602030431590961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3000 % Double Excitation Contribution (+/-): 0.0619 % / 0.6381 % ||T1||/||T2|| : 11.9105 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 | | 0.954551 | | 3 1 | 2 3 | 32 | | -0.269869 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029102 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.044354 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.025362 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.018261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.016733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1755 % Double Excitation Contribution (+/-): 0.0736 % / 0.7509 % ||T1||/||T2|| : 10.9674 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 | | 0.261157 | | 3 1 | 2 3 | 32 | | 0.951536 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.021696 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.043098 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.037231 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.025637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018161 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9651 % Double Excitation Contribution (+/-): 0.6556 % / 10.3793 % ||T1||/||T2|| : 2.8394 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 | | 0.897926 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.251158 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.069275 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.069915 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.102938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.188643 Printed all double excitations greater than 0.066438 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= 0.448735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235933 6.420061 2 0.448775 12.211795 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -120.785041366757127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3049 % Double Excitation Contribution (+/-): 0.0614 % / 0.6337 % ||T1||/||T2|| : 11.9528 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 | | 0.954604 | | 3 1 | 2 3 | 32 | | -0.269809 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028921 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.044211 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.025301 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.018224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199304 Printed all double excitations greater than 0.016674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1816 % Double Excitation Contribution (+/-): 0.0730 % / 0.7455 % ||T1||/||T2|| : 11.0084 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 | | 0.261007 | | 3 1 | 2 3 | 32 | | 0.951623 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.021540 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.042894 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.037145 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.025584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018093 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235928 6.419917 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -120.997888949201098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3098 % Double Excitation Contribution (+/-): 0.0608 % / 0.6294 % ||T1||/||T2|| : 11.9952 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 | | 0.954661 | | 3 1 | 2 3 | 32 | | -0.269734 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028748 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.044060 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.025235 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.018184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199309 Printed all double excitations greater than 0.016616 ******************************************************************************* -------------------------- 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= 0.906770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5603168745 15.2469977517 2 0.6720886530 18.2884625604 3 0.8602948926 23.4098148568 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.673499706107947 @@ 4 2 -120.561727927604665 @@ 4 3 -120.373521688006207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8123 % Double Excitation Contribution : 28.1877 % ||T1||/||T2|| : 1.5961 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 | | 0.846471 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.379222 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.214855 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.214855 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.115426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.169484 Printed all double excitations greater than 0.106184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.8518 % Double Excitation Contribution : 79.1482 % ||T1||/||T2|| : 0.5133 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 | | -0.450935 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.768562 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.248837 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.248833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.091328 Printed all double excitations greater than 0.177931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2853 % Double Excitation Contribution : 95.7147 % ||T1||/||T2|| : 0.2116 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 | | 0.064822 | | 3 2 | 1 1 | 19 | | 0.064846 | | 4 1 | 1 3 | 13 | | 0.162285 | | 4 1 | 3 3 | 15 | | 0.044222 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.381896 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.538656 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.538398 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.355035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.041402 Printed all double excitations greater than 0.195668 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= 0.860295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560481 15.251469 2 0.672705 18.305221 3 0.861000 23.429010 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= 0.861000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560479 15.251404 2 0.672695 18.304972 3 0.860990 23.428725 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -120.372826755210426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.0287 % Double Excitation Contribution : 27.9713 % ||T1||/||T2|| : 1.6047 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 | | 0.847749 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.377024 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.214289 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.214290 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.115509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.169739 Printed all double excitations greater than 0.105776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.6831 % Double Excitation Contribution : 79.3169 % ||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 | | +=============================================================================+ | 4 1 | 1 3 | 13 | | -0.449020 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.768938 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.250212 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.250222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.090957 Printed all double excitations greater than 0.178120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2818 % Double Excitation Contribution : 95.7182 % ||T1||/||T2|| : 0.2115 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 | | 0.064927 | | 2 3 | 2 1 | 35 | | -0.041515 | | 3 2 | 1 1 | 19 | | 0.064972 | | 3 2 | 2 1 | 20 | | -0.041507 | | 4 1 | 1 3 | 13 | | 0.161949 | | 4 1 | 3 3 | 15 | | 0.044294 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.383033 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.538122 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.537642 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.355995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.041385 Printed all double excitations greater than 0.195671 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= 0.672695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561077 15.267685 2 0.674966 18.366747 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= 0.674966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561071 15.267507 2 0.674940 18.366056 Converged root to diff. 0.000025 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -120.558876416455050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.8107 % Double Excitation Contribution : 27.1893 % ||T1||/||T2|| : 1.6364 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 | | 0.852352 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.369048 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.212182 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.212182 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.115796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.170658 Printed all double excitations greater than 0.104287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0757 % Double Excitation Contribution : 79.9243 % ||T1||/||T2|| : 0.5012 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 | | -0.442060 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.770283 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.255181 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.255183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.089612 Printed all double excitations greater than 0.178801 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.561071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561389 15.276171 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.561389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561388 15.276148 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -120.672428445770620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.2238 % Double Excitation Contribution : 26.7762 % ||T1||/||T2|| : 1.6537 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 | | 0.854775 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.364831 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.210999 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.210999 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.115938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.171142 Printed all double excitations greater than 0.103491 ******************************************************************************* -------------------------- 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= 0.840058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5607826939 15.2596733413 2 0.6255293438 17.0215193099 3 0.8003563599 21.7788044146 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.673033886745088 @@ 4 2 -120.608287236778480 @@ 4 3 -120.433460220702187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1417 % Double Excitation Contribution (+/-): 0.0686 % / 0.7898 % ||T1||/||T2|| : 10.7474 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 | | 0.993802 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.020880 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.020880 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.036445 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.040638 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.031251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5791 % Double Excitation Contribution (+/-): 0.1894 % / 98.2315 % ||T1||/||T2|| : 0.1267 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 | | -0.085168 | | 3 2 | 1 1 | 19 | | 0.085168 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.838083 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.342609 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.342609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.025132 Printed all double excitations greater than 0.198415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3088 % Double Excitation Contribution (+/-): 0.2251 % / 93.4661 % ||T1||/||T2|| : 0.2595 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 | | 0.143943 | | 3 2 | 1 1 | 19 | | 0.143943 | | 4 1 | 1 3 | 13 | | 0.134249 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.661824 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.661824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.050235 Printed all double excitations greater than 0.193588 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= 0.800356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560774 15.259439 2 0.626130 17.037875 3 0.800791 21.790635 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= 0.800791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560774 15.259441 2 0.626124 17.037703 3 0.800787 21.790514 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -120.433029893025761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1422 % Double Excitation Contribution (+/-): 0.0686 % / 0.7893 % ||T1||/||T2|| : 10.7504 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 | | 0.993804 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.020836 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.020836 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.036439 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.040635 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.031250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5868 % Double Excitation Contribution (+/-): 0.1894 % / 98.2238 % ||T1||/||T2|| : 0.1270 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 | | -0.085374 | | 3 2 | 1 1 | 19 | | 0.085374 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.837629 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.343179 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.343179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.025193 Printed all double excitations greater than 0.198407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3234 % Double Excitation Contribution (+/-): 0.2245 % / 93.4522 % ||T1||/||T2|| : 0.2598 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 | | 0.144254 | | 3 2 | 1 1 | 19 | | 0.144254 | | 4 1 | 1 3 | 13 | | 0.134095 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.661787 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.661787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.050293 Printed all double excitations greater than 0.193573 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= 0.626124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560801 15.260164 2 0.628550 17.103702 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= 0.628550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560801 15.260178 2 0.628519 17.102864 Converged root to diff. 0.000031 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -120.605297866650929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1485 % Double Excitation Contribution (+/-): 0.0680 % / 0.7835 % ||T1||/||T2|| : 10.7908 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 | | 0.993836 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.020743 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.020743 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.036221 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.040513 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.031175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6200 % Double Excitation Contribution (+/-): 0.1895 % / 98.1905 % ||T1||/||T2|| : 0.1283 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 | | -0.086239 | | 3 2 | 1 1 | 19 | | 0.086239 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.835668 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.345546 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.345546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.025456 Printed all double excitations greater than 0.198373 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.560801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560808 15.260350 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -120.673009035881336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1502 % Double Excitation Contribution (+/-): 0.0679 % / 0.7819 % ||T1||/||T2|| : 10.8016 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 | | 0.993844 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.020703 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.020703 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.036167 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.040483 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.031157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018437 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -120.9188245959 Total MP2 energy: -121.2156783539 Total CC2 energy: -121.2170522990 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2746856 | 7.47458 | 60286.529 | 97.76 | | ^1A1 | 2 | 0.3833882 | 10.43252 | 84143.983 | 98.12 | | ^1A1 | 3 | 0.5884904 | 16.01364 | 129158.712 | 96.89 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2546268 | 6.92875 | 55884.121 | 99.52 | | ^3A1 | 2 | 0.3268245 | 8.89335 | 71729.690 | 99.69 | | ^3A1 | 3 | 0.5620064 | 15.29297 | 123346.157 | 99.67 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2785394 | 7.57944 | 61132.339 | 96.99 | | ^1B1 | 2 | 0.5446304 | 14.82015 | 119532.559 | 98.04 | | ^1B1 | 3 | 0.6388267 | 17.38336 | 140206.250 | 95.27 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2347398 | 6.38760 | 51519.440 | 99.65 | | ^3B1 | 2 | 0.4488733 | 12.21446 | 98516.291 | 99.63 | | ^3B1 | 3 | 0.6348722 | 17.27575 | 139338.344 | 98.31 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2785394 | 7.57944 | 61132.339 | 96.99 | | ^1B2 | 2 | 0.5446304 | 14.82015 | 119532.559 | 98.04 | | ^1B2 | 3 | 0.6388267 | 17.38336 | 140206.250 | 95.27 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2347398 | 6.38760 | 51519.440 | 99.65 | | ^3B2 | 2 | 0.4488733 | 12.21446 | 98516.291 | 99.63 | | ^3B2 | 3 | 0.6348722 | 17.27575 | 139338.344 | 98.31 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5884908 | 16.01365 | 129158.792 | 96.23 | | ^1A2 | 2 | 0.9578726 | 26.06504 | 210228.744 | 95.28 | | ^1A2 | 3 | 0.9781290 | 26.61624 | 214674.494 | 8.58 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5620060 | 15.29296 | 123346.067 | 99.67 | | ^3A2 | 2 | 0.9581792 | 26.07338 | 210296.014 | 98.34 | | ^3A2 | 3 | 0.9749073 | 26.52858 | 213967.411 | 20.78 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -120.9423666585 2 ^1A1 -120.8336641001 3 ^1A1 -120.6285619016 1 ^3A1 -120.9624255070 2 ^3A1 -120.8902277829 3 ^3A1 -120.6550458493 1 ^1B1 -120.9385128661 2 ^1B1 -120.6724218796 3 ^1B1 -120.5782256133 1 ^3B1 -120.9823124578 2 ^3B1 -120.7681790456 3 ^3B1 -120.5821800841 1 ^1B2 -120.9385128661 2 ^1B2 -120.6724218796 3 ^1B2 -120.5782256133 1 ^3B2 -120.9823124578 2 ^3B2 -120.7681790456 3 ^3B2 -120.5821800841 1 ^1A2 -120.6285615345 2 ^1A2 -120.2591796525 3 ^1A2 -120.2389233261 1 ^3A2 -120.6550462585 2 ^3A2 -120.2588731486 3 ^3A2 -120.2421450337 Total SCF energy: -120.9188245959 Total RSTAR energy: -121.2170522990 Total CCSD energy: -121.2271982675 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2738337 | 7.45139 | 60099.556 | 96.42 | | ^1A1 | 2 | 0.3790513 | 10.31451 | 83192.150 | 96.32 | | ^1A1 | 3 | 0.5687737 | 15.47712 | 124831.391 | 86.18 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2553078 | 6.94728 | 56033.589 | 99.27 | | ^3A1 | 2 | 0.3279830 | 8.92487 | 71983.956 | 99.47 | | ^3A1 | 3 | 0.5605296 | 15.25279 | 123022.017 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2752361 | 7.48955 | 60407.332 | 94.82 | | ^1B1 | 2 | 0.5422530 | 14.75545 | 119010.775 | 96.13 | | ^1B1 | 3 | 0.6467683 | 17.59946 | 141949.242 | 94.20 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2352496 | 6.40147 | 51631.319 | 99.38 | | ^3B1 | 2 | 0.4485495 | 12.20565 | 98445.242 | 99.29 | | ^3B1 | 3 | 0.6403074 | 17.42365 | 140531.219 | 97.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2752361 | 7.48955 | 60407.332 | 94.82 | | ^1B2 | 2 | 0.5422530 | 14.75545 | 119010.775 | 96.13 | | ^1B2 | 3 | 0.6467683 | 17.59946 | 141949.242 | 94.20 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2352496 | 6.40147 | 51631.319 | 99.38 | | ^3B2 | 2 | 0.4485495 | 12.20565 | 98445.242 | 99.29 | | ^3B2 | 3 | 0.6403074 | 17.42365 | 140531.219 | 97.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5687741 | 15.47713 | 124831.495 | 82.51 | | ^1A2 | 2 | 0.7116282 | 19.36439 | 156184.331 | 12.52 | | ^1A2 | 3 | 0.9067697 | 24.67446 | 199012.943 | 5.02 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5605292 | 15.25277 | 123021.931 | 99.26 | | ^3A2 | 2 | 0.6711375 | 18.26258 | 147297.664 | 2.27 | | ^3A2 | 3 | 0.8400583 | 22.85915 | 184371.476 | 8.38 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -120.9533645412 2 ^1A1 -120.8481469366 3 ^1A1 -120.6584245945 1 ^3A1 -120.9718904496 2 ^3A1 -120.8992152298 3 ^3A1 -120.6666687105 1 ^1B1 -120.9519622087 2 ^1B1 -120.6849452720 3 ^1B1 -120.5804299240 1 ^3B1 -120.9919486643 2 ^3B1 -120.7786487376 3 ^3B1 -120.5868909156 1 ^1B2 -120.9519622087 2 ^1B2 -120.6849452720 3 ^1B2 -120.5804299240 1 ^3B2 -120.9919486643 2 ^3B2 -120.7786487376 3 ^3B2 -120.5868909156 1 ^1A2 -120.6584241193 2 ^1A2 -120.5155700857 3 ^1A2 -120.3204285730 1 ^3A2 -120.6666690992 2 ^3A2 -120.5560607237 3 ^3A2 -120.3871400041 Total SCF energy: -120.9188245959 Total RSTAR energy: -121.2271982675 Total CC3 energy: -121.2338165806 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2735778 | 7.44443 | 60043.385 | 95.86 | | ^1A1 | 2 | 0.3780190 | 10.28642 | 82965.573 | 95.99 | | ^1A1 | 3 | 0.5613825 | 15.27600 | 123209.221 | 79.00 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2556356 | 6.95620 | 56105.519 | 99.17 | | ^3A1 | 2 | 0.3288751 | 8.94915 | 72179.745 | 99.40 | | ^3A1 | 3 | 0.5608100 | 15.26042 | 123083.559 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2748787 | 7.47983 | 60328.908 | 94.21 | | ^1B1 | 2 | 0.5410836 | 14.72363 | 118754.119 | 95.14 | | ^1B1 | 3 | 0.6421136 | 17.47280 | 140927.647 | 91.06 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2359276 | 6.41992 | 51780.129 | 99.31 | | ^3B1 | 2 | 0.4487752 | 12.21179 | 98494.774 | 99.18 | | ^3B1 | 3 | 0.6317861 | 17.19178 | 138661.031 | 88.97 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2748787 | 7.47983 | 60328.908 | 94.21 | | ^1B2 | 2 | 0.5410836 | 14.72363 | 118754.119 | 95.14 | | ^1B2 | 3 | 0.6421136 | 17.47280 | 140927.647 | 91.06 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2359276 | 6.41992 | 51780.129 | 99.31 | | ^3B2 | 2 | 0.4487752 | 12.21179 | 98494.774 | 99.18 | | ^3B2 | 3 | 0.6317861 | 17.19178 | 138661.031 | 88.97 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5613881 | 15.27615 | 123210.453 | 73.22 | | ^1A2 | 2 | 0.6749402 | 18.36606 | 148132.242 | 20.08 | | ^1A2 | 3 | 0.8609898 | 23.42872 | 188965.423 | 4.28 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5608075 | 15.26035 | 123083.028 | 99.15 | | ^3A2 | 2 | 0.6285187 | 17.10286 | 137943.912 | 1.62 | | ^3A2 | 3 | 0.8007867 | 21.79051 | 175752.361 | 6.32 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -120.9602387871 2 ^1A1 -120.8557976121 3 ^1A1 -120.6724340578 1 ^3A1 -120.9781810224 2 ^3A1 -120.9049414613 3 ^3A1 -120.6730066166 1 ^1B1 -120.9589378479 2 ^1B1 -120.6927329952 3 ^1B1 -120.5917029663 1 ^3B1 -120.9978889492 2 ^3B1 -120.7850413668 3 ^3B1 -120.6020304316 1 ^1B2 -120.9589378479 2 ^1B2 -120.6927329952 3 ^1B2 -120.5917029663 1 ^3B2 -120.9978889492 2 ^3B2 -120.7850413668 3 ^3B2 -120.6020304316 1 ^1A2 -120.6724284458 2 ^1A2 -120.5588764165 3 ^1A2 -120.3728267552 1 ^3A2 -120.6730090359 2 ^3A2 -120.6052978667 3 ^3A2 -120.4330298930 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 9672.115 1023.602 Date and time (Linux) : Wed Oct 9 16:19:47 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 41 minutes 13 seconds Total wall time used in DALTON: 17 minutes 4 seconds Date and time (Linux) : Wed Oct 9 16:19:47 2019 Host name : nazare064.cluster