************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:41:21 2019 Host name : nazare077.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.800 ******************************************************************* *********** 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 0.66038862 Isotope 1 5 : 0.00000000 0.00000000 -1.13961138 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 -1.1396113759 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6603886241 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 : 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 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 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.323994 0.000000 1.000000 0.000000 IC 6.323994 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 79914.53 MHz ( 2.665662 cm-1) @ Nuclear repulsion energy : 25.000000000000 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 0.24544074 0.62384809 2.08093324 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: 0.67 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 -26.387605 -7.741042 -1.790676 -0.779286 -0.359801 -0.126690 Huckel EWMO eigenvalues for symmetry : 2 -0.804821 -0.235079 Huckel EWMO eigenvalues for symmetry : 3 -0.804821 -0.235079 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:41:22 2019 Host name : nazare077.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 -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 -123.575055068 2.95D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.993023 @ MULPOP B 0.22; F -0.22; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -123.935833755 7.94D-01 -3.61D-01 5 1 1 0 Virial theorem: -V/T = 1.978179 @ MULPOP B -0.19; F 0.19; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -123.958650446 2.20D-01 -2.28D-02 5 1 1 0 Virial theorem: -V/T = 1.988296 @ MULPOP B -0.28; F 0.28; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -123.961581903 7.21D-02 -2.93D-03 5 1 1 0 Virial theorem: -V/T = 1.985646 @ MULPOP B -0.25; F 0.25; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -123.961954627 1.38D-02 -3.73D-04 5 1 1 0 Virial theorem: -V/T = 1.986337 @ MULPOP B -0.27; F 0.27; ----------------------------------------------------------------------------- @ 6 -123.961983048 2.17D-03 -2.84D-05 5 1 1 0 Virial theorem: -V/T = 1.986261 @ MULPOP B -0.27; F 0.27; ----------------------------------------------------------------------------- @ 7 -123.961983869 3.51D-04 -8.21D-07 5 1 1 0 Virial theorem: -V/T = 1.986276 @ MULPOP B -0.27; F 0.27; ----------------------------------------------------------------------------- @ 8 -123.961983884 4.91D-05 -1.48D-08 5 1 1 0 Virial theorem: -V/T = 1.986274 @ MULPOP B -0.27; F 0.27; ----------------------------------------------------------------------------- @ 9 -123.961983884 6.48D-06 -3.08D-10 5 1 1 0 Virial theorem: -V/T = 1.986274 @ MULPOP B -0.27; F 0.27; ----------------------------------------------------------------------------- @ 10 -123.961983884 6.99D-07 -2.70D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -123.961983883924 6.99D-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 -26.44133462 -7.64112916 -1.88323786 -0.97504524 -0.36845433 0.15884555 0.23857307 0.54369261 0.54526054 0.76532289 0.92231574 0.96476417 1.49971732 1.74111129 1.93565038 2.05091129 2.26560511 2.37748149 2.80524357 3.39182937 3.58305054 4.25174030 4.85920364 6.49596003 7.45099155 2 B1 -0.89049334 0.13063224 0.35910698 0.69810349 0.94027351 1.21655725 1.92532349 2.05148212 2.35759487 2.48660378 3.36178911 5.04682269 7.24825303 7.60281919 9.04325395 10.14176434 3 B2 -0.89049334 0.13063224 0.35910698 0.69810349 0.94027351 1.21655725 1.92532349 2.05148212 2.35759487 2.48660378 3.36178911 5.04682269 7.24825303 7.60281919 9.04325395 10.14176434 4 A2 0.54369261 1.74111129 2.05091129 2.80524357 7.45099155 8.98570468 E(LUMO) : 0.13063224 au (symmetry 3) - E(HOMO) : -0.36845433 au (symmetry 1) ------------------------------------------ gap : 0.49908657 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.387 0.078 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -123.961983883924 @ Nuclear repulsion: 25.000000000000 @ Electronic energy: -148.961983883924 @ Final gradient norm: 0.000000698724 Date and time (Linux) : Wed Oct 9 15:41:22 2019 Host name : nazare077.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 0.0016 0.9969 -0.0568 0.0324 0.0027 0.0122 0.0888 2 B :s 0.0062 0.0055 0.3505 -0.4202 0.7057 -0.0483 0.0057 3 B :s 0.0005 0.0096 -0.0147 0.0068 -0.0414 -0.6628 -0.7376 4 B :s -0.0031 -0.0061 -0.1217 0.1746 0.3018 2.8833 3.4392 5 B :pz 0.0009 0.0377 0.4544 -0.5515 -0.6337 0.2745 0.1912 6 B :pz 0.0033 -0.0232 -0.1723 0.1973 0.1208 -0.5729 0.9539 7 B :pz -0.0003 -0.0128 -0.1595 0.2063 0.1204 1.0008 -1.0885 8 B :dxx -0.0001 -0.0019 -0.0157 0.0145 0.0069 -0.0735 -0.1308 9 B :dyy -0.0001 -0.0019 -0.0157 0.0145 0.0069 -0.0735 -0.1308 10 B :dzz 0.0001 0.0042 0.0289 -0.0266 -0.0192 -0.1073 -0.0609 11 B :dxx 0.0002 0.0005 -0.0168 0.0155 -0.0053 -0.4722 -0.6668 12 B :dyy 0.0002 0.0005 -0.0168 0.0155 -0.0053 -0.4722 -0.6668 13 B :dzz 0.0008 0.0013 0.0062 -0.0118 -0.0306 -0.4072 -0.6424 14 B :fxxz -0.0002 0.0002 0.0023 -0.0050 -0.0011 0.0508 -0.0594 15 B :fyyz -0.0002 0.0002 0.0023 -0.0050 -0.0011 0.0508 -0.0594 16 B :fzzz -0.0001 0.0018 0.0121 -0.0128 -0.0056 0.0529 -0.0493 17 F :s 0.9942 -0.0030 -0.0120 0.0051 -0.0037 -0.0165 -0.0045 18 F :s -0.0182 0.0063 0.9091 0.2728 -0.1415 -0.2358 0.0633 19 F :s 0.0079 -0.0042 -0.0113 0.0116 0.0068 0.0724 -0.0316 20 F :s -0.0061 0.0023 -0.2106 0.2859 -0.0141 -0.6301 -0.1321 21 F :pz -0.0029 -0.0176 -0.2280 0.9698 0.1116 -0.1217 -0.0752 22 F :pz 0.0018 0.0201 0.0737 -0.0924 -0.0262 0.0139 0.1022 23 F :pz 0.0026 0.0046 0.0884 -0.1454 -0.0275 -0.1140 0.2525 27 F :dxx 0.0031 -0.0031 -0.0058 0.0104 0.0072 0.0471 -0.0223 28 F :dyy 0.0031 -0.0031 -0.0058 0.0104 0.0072 0.0471 -0.0223 29 F :dzz 0.0028 -0.0030 0.0060 -0.0051 0.0015 0.0830 -0.0471 Orbital 8 9 10 11 12 13 14 1 B :s -0.0000 0.1297 0.0799 0.2567 0.2952 -0.1827 0.0000 2 B :s -0.0000 0.7172 0.8982 1.3896 1.6509 -0.9360 0.0000 3 B :s 0.0000 -0.7199 -2.0768 0.4663 -0.5636 1.1390 0.0000 4 B :s -0.0000 1.3483 3.6666 -1.2247 1.3792 -0.5622 -0.0000 5 B :pz 0.0000 0.2932 -0.0585 0.4417 -1.6872 -2.1135 0.0000 6 B :pz -0.0000 -2.0927 -3.3036 -0.1597 4.8433 4.2672 -0.0000 7 B :pz -0.0000 0.5948 0.1459 -1.0635 0.0799 0.1666 -0.0000 8 B :dxx 0.0234 -0.0600 -0.2437 0.0657 -0.1269 -0.1188 0.1824 9 B :dyy -0.0234 -0.0600 -0.2437 0.0657 -0.1269 -0.1188 -0.1824 10 B :dzz 0.0000 -0.1176 -0.3672 -0.0191 0.0497 0.5065 0.0000 11 B :dxx -0.5092 -0.6932 -1.0054 0.0998 -0.8422 0.4785 -0.1618 12 B :dyy 0.5092 -0.6932 -1.0054 0.0998 -0.8422 0.4785 0.1618 13 B :dzz -0.0000 0.0343 -2.3613 -0.5439 0.0691 0.0576 -0.0000 14 B :fxxz -0.0204 0.1416 0.1507 0.0537 -0.3709 -0.3961 0.3601 15 B :fyyz 0.0204 0.1416 0.1507 0.0537 -0.3709 -0.3961 -0.3601 16 B :fzzz 0.0000 0.1815 0.0663 -0.0362 -0.2815 -0.3658 -0.0000 17 F :s -0.0000 0.0121 0.0013 0.0573 -0.1044 0.0236 -0.0000 18 F :s -0.0000 0.1616 0.2144 -0.1448 -0.5105 0.3430 -0.0000 19 F :s -0.0000 -0.0397 0.0349 -0.4019 -0.3423 0.0759 -0.0000 20 F :s 0.0000 0.0412 3.8434 2.1033 0.1973 -1.1583 0.0000 21 F :pz 0.0000 -0.1872 0.1828 -0.0522 -0.0687 -0.6640 0.0000 22 F :pz 0.0000 -0.2450 -0.2510 -0.8093 0.9105 0.3346 0.0000 23 F :pz 0.0000 -0.0321 -0.4315 2.0627 -1.0299 0.9272 0.0000 24 F :dxx -0.0049 -0.0054 0.0032 -0.0489 -0.0167 0.0049 0.0100 25 F :dyy 0.0049 -0.0054 0.0032 -0.0489 -0.0167 0.0049 -0.0100 26 F :dzz -0.0000 -0.0032 0.0082 -0.0277 -0.0337 0.0078 -0.0000 27 F :dxx -0.0096 -0.0531 -0.0076 -0.2790 -0.2393 0.1450 0.1645 28 F :dyy 0.0096 -0.0531 -0.0076 -0.2790 -0.2393 0.1450 -0.1645 29 F :dzz -0.0000 0.0687 0.0937 -0.3243 -0.4104 -0.2227 -0.0000 30 F :fxxz 0.0012 0.0153 0.0045 0.0495 -0.0518 -0.0132 0.0069 31 F :fyyz -0.0012 0.0153 0.0045 0.0495 -0.0518 -0.0132 -0.0069 32 F :fzzz -0.0000 0.0040 0.0021 0.0545 -0.0325 0.0015 -0.0000 Orbital 15 1 B :s -0.2901 2 B :s -0.2128 3 B :s 4.6974 4 B :s -3.2755 5 B :pz -0.4552 6 B :pz 7.2028 7 B :pz 0.0404 8 B :dxx 0.5728 9 B :dyy 0.5728 10 B :dzz 0.8788 11 B :dxx 1.1815 12 B :dyy 1.1815 13 B :dzz 2.6872 14 B :fxxz -0.3076 15 B :fyyz -0.3076 16 B :fzzz -0.0825 17 F :s 0.1989 18 F :s 0.9180 19 F :s 0.7574 20 F :s -13.2809 21 F :pz 0.0308 22 F :pz 0.8408 23 F :pz 2.2274 24 F :dxx 0.0412 25 F :dyy 0.0412 26 F :dzz 0.0575 27 F :dxx 0.5804 28 F :dyy 0.5804 29 F :dzz 0.5807 30 F :fxxz -0.0259 31 F :fyyz -0.0259 32 F :fzzz -0.0244 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.4217 -0.5331 0.3458 0.0977 -1.3994 -4.1964 0.0000 2 B :px 0.1689 0.5828 1.8506 -1.4978 1.2888 7.3106 -0.0000 3 B :px 0.1329 -0.9208 -1.1043 0.0720 -0.2840 0.7444 -0.0000 4 B :dxz -0.0482 0.0212 0.0460 0.0172 -0.1764 0.2331 -0.0000 5 B :dxz -0.0098 -0.0212 -0.1602 -1.6505 -0.9734 0.7468 -0.0000 6 B :fxxx -0.0023 -0.0475 -0.1117 0.0759 -0.1432 -0.4827 -0.2040 7 B :fxyy -0.0023 -0.0475 -0.1117 0.0759 -0.1432 -0.4827 0.6120 8 B :fxzz -0.0134 -0.0419 -0.1125 -0.0288 -0.2606 -0.3105 -0.0000 9 F :px -0.9148 0.3129 -0.2335 0.3108 -0.1726 0.2632 -0.0000 10 F :px 0.0059 -0.0634 0.0031 0.2594 -0.9391 0.2355 0.0000 11 F :px 0.0484 0.1680 -0.2349 1.0770 2.5348 -1.8682 0.0000 12 F :dxz 0.0099 0.0012 -0.0114 0.0130 0.0278 -0.0123 -0.0000 13 F :dxz 0.0258 0.0057 -0.0067 -0.0677 -0.0309 0.2653 -0.0000 14 F :fxxx -0.0002 0.0055 -0.0003 -0.0162 0.0669 -0.0107 -0.0012 15 F :fxyy -0.0002 0.0055 -0.0003 -0.0162 0.0669 -0.0107 0.0036 16 F :fxzz -0.0065 0.0048 -0.0051 -0.0135 0.0645 -0.0462 0.0000 Orbital 8 9 10 11 1 B :px -0.5365 0.2036 -0.1270 1.7962 2 B :px 0.3641 -2.5544 5.0550 -0.4170 3 B :px -0.0439 0.1684 -0.6213 -0.3904 4 B :dxz 0.7508 -0.5725 -0.2447 1.2476 5 B :dxz -1.1325 -0.5196 0.1288 0.6456 6 B :fxxx -0.0353 0.4738 -0.7477 -0.0054 7 B :fxyy -0.0353 0.4738 -0.7477 -0.0054 8 B :fxzz -0.5573 -0.5902 -0.9862 0.6249 9 F :px -0.3735 -0.0631 0.1825 -1.6275 10 F :px 0.3316 1.3665 0.3335 1.7362 11 F :px 1.4013 0.7128 -0.3282 -1.4952 12 F :dxz -0.0070 0.0398 0.0045 -0.0094 13 F :dxz -0.4123 0.0048 0.1357 1.4740 14 F :fxxx -0.0185 -0.0684 -0.0065 -0.1563 15 F :fxyy -0.0185 -0.0684 -0.0065 -0.1563 16 F :fxzz -0.0236 -0.0358 -0.0013 -0.1817 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.4217 -0.5331 0.3458 0.0977 -1.3994 -4.1964 -0.0000 2 B :py 0.1689 0.5828 1.8506 -1.4978 1.2888 7.3106 0.0000 3 B :py 0.1329 -0.9208 -1.1043 0.0720 -0.2840 0.7444 0.0000 4 B :dyz -0.0482 0.0212 0.0460 0.0172 -0.1764 0.2331 0.0000 5 B :dyz -0.0098 -0.0212 -0.1602 -1.6505 -0.9734 0.7468 -0.0000 6 B :fxxy -0.0023 -0.0475 -0.1117 0.0759 -0.1432 -0.4827 0.6120 7 B :fyyy -0.0023 -0.0475 -0.1117 0.0759 -0.1432 -0.4827 -0.2040 8 B :fyzz -0.0134 -0.0419 -0.1125 -0.0288 -0.2606 -0.3105 -0.0000 9 F :py -0.9148 0.3129 -0.2335 0.3108 -0.1726 0.2632 -0.0000 10 F :py 0.0059 -0.0634 0.0031 0.2594 -0.9391 0.2355 0.0000 11 F :py 0.0484 0.1680 -0.2349 1.0770 2.5348 -1.8682 -0.0000 12 F :dyz 0.0099 0.0012 -0.0114 0.0130 0.0278 -0.0123 0.0000 13 F :dyz 0.0258 0.0057 -0.0067 -0.0677 -0.0309 0.2653 -0.0000 14 F :fxxy -0.0002 0.0055 -0.0003 -0.0162 0.0669 -0.0107 0.0036 15 F :fyyy -0.0002 0.0055 -0.0003 -0.0162 0.0669 -0.0107 -0.0012 16 F :fyzz -0.0065 0.0048 -0.0051 -0.0135 0.0645 -0.0462 0.0000 Orbital 8 9 10 11 1 B :py -0.5365 0.2036 -0.1270 1.7962 2 B :py 0.3641 -2.5544 5.0550 -0.4170 3 B :py -0.0439 0.1684 -0.6213 -0.3904 4 B :dyz 0.7508 -0.5725 -0.2447 1.2476 5 B :dyz -1.1325 -0.5196 0.1288 0.6456 6 B :fxxy -0.0353 0.4738 -0.7477 -0.0054 7 B :fyyy -0.0353 0.4738 -0.7477 -0.0054 8 B :fyzz -0.5573 -0.5902 -0.9862 0.6249 9 F :py -0.3735 -0.0631 0.1825 -1.6275 10 F :py 0.3316 1.3665 0.3335 1.7362 11 F :py 1.4013 0.7128 -0.3282 -1.4952 12 F :dyz -0.0070 0.0398 0.0045 -0.0094 13 F :dyz -0.4123 0.0048 0.1357 1.4740 14 F :fxxy -0.0185 -0.0684 -0.0065 -0.1563 15 F :fyyy -0.0185 -0.0684 -0.0065 -0.1563 16 F :fyzz -0.0236 -0.0358 -0.0013 -0.1817 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy -0.0469 0.3648 1.0699 0.4744 0.2440 0.1439 2 B :dxy 1.0183 -0.3236 -0.5648 0.0537 -0.0641 0.0743 3 B :fxyz 0.0408 0.7201 -0.4491 0.8372 0.2164 0.2481 4 F :dxy 0.0097 0.0200 -0.0028 0.0113 -0.2146 1.1669 5 F :dxy 0.0191 0.3289 0.1019 -1.2016 -0.0635 -0.7868 6 F :fxyz -0.0025 0.0138 -0.0165 -0.0008 1.0149 0.2448 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 15:41:22 2019 Host name : nazare077.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -124.3059427162544637 Iter. 1: Coupled cluster CC2 energy : -124.3058573637005253 Iter. 2: Coupled cluster CC2 energy : -124.3083056630458145 Iter. 3: Coupled cluster CC2 energy : -124.3087583338903102 Iter. 4: Coupled cluster CC2 energy : -124.3086784660876702 Iter. 5: Coupled cluster CC2 energy : -124.3086759832015815 Iter. 6: Coupled cluster CC2 energy : -124.3086800433688097 Iter. 7: Coupled cluster CC2 energy : -124.3086798446547476 Iter. 8: Coupled cluster CC2 energy : -124.3086797173750995 Iter. 9: Coupled cluster CC2 energy : -124.3086797209512326 CC2 energy converged to within 0.10D-07 is -124.308679720951 Final 2-norm of the CC vector function: 6.31081075D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.9619838839 Total MP2 energy: -124.3059427163 Total CC2 energy: -124.3086797210 +--------------------------------------------+ ! 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: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3221859563 8.7671258442 2 0.3997772146 10.8784913862 3 0.6071580156 16.5216100388 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.986493764640940 @@ 1 2 -123.908902506301970 @@ 1 3 -123.701521705347474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3593 % Double Excitation Contribution : 2.6407 % ||T1||/||T2|| : 6.0720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.973256 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.075744 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.067273 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.043050 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.037107 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.040617 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.040617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197342 Printed all double excitations greater than 0.032500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9811 % Double Excitation Contribution : 2.0189 % ||T1||/||T2|| : 6.9666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.975457 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.038203 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.085232 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.033015 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.033015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197971 Printed all double excitations greater than 0.028417 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9631 % Double Excitation Contribution : 4.0369 % ||T1||/||T2|| : 4.8756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.976918 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.060685 | | 1 1 1 1 | 3 2 5 5 | 111 110 | 6215 | -0.042225 | | 1 1 1 1 | 4 3 5 5 | 112 111 | 6327 | 0.071319 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.075582 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.064304 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.075582 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.064304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.195922 Printed all double excitations greater than 0.040184 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2913654155 7.9284562662 2 0.3429421959 9.3319318554 3 0.5757853594 15.6679166377 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.017314305469853 @@ 1 2 -123.965737525014490 @@ 1 3 -123.732894361530327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4664 % Double Excitation Contribution (+/-): 0.1087 % / 0.4249 % ||T1||/||T2|| : 13.6534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.963248 | | 1 1 | 4 5 | 112 | | -0.210325 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.030090 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.027331 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.018380 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.018380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199466 Printed all double excitations greater than 0.014609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6916 % Double Excitation Contribution (+/-): 0.0427 % / 0.2656 % ||T1||/||T2|| : 17.9804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.976908 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.026183 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.013645 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.014537 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.016137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199691 Printed all double excitations greater than 0.011106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4811 % Double Excitation Contribution (+/-): 0.1114 % / 0.4075 % ||T1||/||T2|| : 13.8465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 112 | | 0.943843 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.016067 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.031675 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.022513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014407 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 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 0.2749081830 7.4806321908 2 0.4366395951 11.8815677828 3 0.7046301069 19.1739605659 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.033771537926015 @@ 2 2 -123.872040125877916 @@ 2 3 -123.604049614009881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0515 % Double Excitation Contribution : 2.9485 % ||T1||/||T2|| : 5.7372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.964383 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.067489 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.064232 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.041713 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.062737 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.041713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197029 Printed all double excitations greater than 0.034343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2917 % Double Excitation Contribution : 2.7083 % ||T1||/||T2|| : 5.9936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.958865 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.060975 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.092146 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.037896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.197273 Printed all double excitations greater than 0.032914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9355 % Double Excitation Contribution : 5.0645 % ||T1||/||T2|| : 4.3296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.890406 | | 2 1 | 2 4 | 47 | | 0.352378 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.075956 | | 2 1 1 1 | 2 17 1 3 | 2 71 | 7562 | -0.050724 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | 0.045454 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.066662 | | 2 1 1 1 | 2 17 2 3 | 17 71 | 7577 | -0.046537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.194870 Printed all double excitations greater than 0.045009 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 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 0.1781278191 4.8471045238 2 0.3976881157 10.8216441119 3 0.6869161529 18.6919393556 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.130551901860130 @@ 2 2 -123.910991605255248 @@ 2 3 -123.621763568086266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6949 % Double Excitation Contribution (+/-): 0.0577 % / 0.2474 % ||T1||/||T2|| : 18.0766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.877728 | | 2 1 | 2 5 | 62 | | -0.471634 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.015691 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.019141 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.012235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199695 Printed all double excitations greater than 0.011047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5289 % Double Excitation Contribution (+/-): 0.0725 % / 0.3986 % ||T1||/||T2|| : 14.5346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.466052 | | 2 1 | 2 5 | 62 | | 0.874713 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.018297 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.023494 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.023417 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.018314 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.014950 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.015607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199528 Printed all double excitations greater than 0.013728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2920 % Double Excitation Contribution (+/-): 0.5569 % / 1.1512 % ||T1||/||T2|| : 7.5860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.219050 | | 2 1 | 1 4 | 46 | | -0.863010 | | 2 1 | 2 4 | 47 | | 0.401541 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.029159 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.027587 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.031662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198285 Printed all double excitations greater than 0.026138 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 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 0.2749081830 7.4806321908 2 0.4366395951 11.8815677828 3 0.7046301069 19.1739605659 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.033771537926015 @@ 3 2 -123.872040125877959 @@ 3 3 -123.604049614009881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0515 % Double Excitation Contribution : 2.9485 % ||T1||/||T2|| : 5.7372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.964383 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.067489 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.064232 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.041713 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.062737 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.041713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197029 Printed all double excitations greater than 0.034343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2917 % Double Excitation Contribution : 2.7083 % ||T1||/||T2|| : 5.9936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.958865 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.060975 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.092146 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.037896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.197273 Printed all double excitations greater than 0.032914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9355 % Double Excitation Contribution : 5.0645 % ||T1||/||T2|| : 4.3296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.890406 | | 3 1 | 2 4 | 47 | | 0.352378 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.066662 | | 3 1 1 1 | 2 17 1 3 | 2 71 | 7562 | -0.046537 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.075956 | | 3 1 1 1 | 2 17 2 3 | 17 71 | 7577 | -0.050724 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | 0.045454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.194870 Printed all double excitations greater than 0.045009 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 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 0.1781278191 4.8471045238 2 0.3976881157 10.8216441119 3 0.6869161529 18.6919393556 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.130551901860130 @@ 3 2 -123.910991605255276 @@ 3 3 -123.621763568086266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6949 % Double Excitation Contribution (+/-): 0.0577 % / 0.2474 % ||T1||/||T2|| : 18.0766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.877728 | | 3 1 | 2 5 | 62 | | -0.471634 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.015691 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.019141 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.012235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199695 Printed all double excitations greater than 0.011047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5289 % Double Excitation Contribution (+/-): 0.0725 % / 0.3986 % ||T1||/||T2|| : 14.5346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.466052 | | 3 1 | 2 5 | 62 | | 0.874713 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.018297 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.015607 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.023494 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.023417 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.018314 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.014950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199528 Printed all double excitations greater than 0.013728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2920 % Double Excitation Contribution (+/-): 0.5569 % / 1.1512 % ||T1||/||T2|| : 7.5860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.219050 | | 3 1 | 1 4 | 46 | | -0.863010 | | 3 1 | 2 4 | 47 | | 0.401541 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.031662 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.029159 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.027587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198285 Printed all double excitations greater than 0.026138 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6071581750 16.5216143768 2 0.6499940070 17.6872366585 3 0.6518427488 17.7375434829 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.701521545926894 @@ 4 2 -123.658685713956416 @@ 4 3 -123.656836972120587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7343 % Double Excitation Contribution : 5.2657 % ||T1||/||T2|| : 4.2416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.970643 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.150186 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.063894 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.063895 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.051272 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.060288 | | 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.070867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.194663 Printed all double excitations greater than 0.045894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7961 % Double Excitation Contribution : 4.2039 % ||T1||/||T2|| : 4.7736 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 | 46 | | 0.625358 | | 2 3 | 2 1 | 47 | | -0.281551 | | 3 2 | 1 1 | 31 | | -0.625179 | | 3 2 | 2 1 | 32 | | 0.281463 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.044913 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.044926 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.044927 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.044912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195751 Printed all double excitations greater than 0.041007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3740 % Double Excitation Contribution : 4.6260 % ||T1||/||T2|| : 4.5406 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 | 46 | | 0.626472 | | 2 3 | 2 1 | 47 | | -0.273334 | | 3 2 | 1 1 | 31 | | 0.626570 | | 3 2 | 2 1 | 32 | | -0.273370 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.046692 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.046684 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.052095 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.052103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.195319 Printed all double excitations greater than 0.043016 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5809826638 15.8093424832 2 0.6380681967 17.3627188534 3 0.6488832480 17.6570113682 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.727697057178830 @@ 4 2 -123.670611524220334 @@ 4 3 -123.659796472971848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5846 % Double Excitation Contribution (+/-): 0.0852 % / 0.3302 % ||T1||/||T2|| : 15.4837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.953874 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.020358 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.020658 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.018701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.199584 Printed all double excitations greater than 0.012890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7302 % Double Excitation Contribution (+/-): 0.3296 % / 0.9402 % ||T1||/||T2|| : 8.8176 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 | 46 | | 0.598715 | | 2 3 | 2 1 | 47 | | -0.286482 | | 3 2 | 1 1 | 31 | | 0.598637 | | 3 2 | 2 1 | 32 | | -0.286431 | | 4 1 | 1 5 | 25 | | -0.286679 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.006850 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.006837 | | 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.006353 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.006764 | | 4 2 2 1 | 3 2 1 5 | 78 62 | (-) 6666 | 0.005596 | | 1 2 3 1 | 3 1 1 3 | 84 31 | (-) 3324 | -0.005043 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.005499 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.012661 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.009110 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.012659 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.009108 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.005501 | | 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | -0.006355 | | 3 1 1 2 | 2 9 5 1 | 62 84 | (-) 9026 | 0.005597 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.006765 | | 3 1 1 2 | 1 15 3 1 | 31 90 | (-) 9643 | -0.005044 | | 4 1 1 1 | 6 3 5 4 | 30 84 | (-) 16674 | 0.005382 | | 4 1 1 1 | 6 4 1 4 | 6 85 | (-) 16710 | 0.004904 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.007390 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.005604 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | -0.006399 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | 0.007285 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.005245 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | 0.005390 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | -0.010510 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.007150 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | 0.004625 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.007866 | | 4 1 1 1 | 2 4 5 4 | 26 85 | (+) 16730 | -0.005221 | | 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | 0.005081 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.017914 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.004559 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | -0.011744 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.012058 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.011939 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.011519 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.011534 | | 4 1 1 1 | 5 5 1 4 | 5 86 | (+) 16769 | -0.006090 | | 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | 0.005950 | | 4 1 1 1 | 4 5 2 4 | 10 86 | (+) 16774 | 0.004554 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.006721 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.007203 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | 0.007429 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | 0.007749 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | -0.005283 | | 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | -0.004613 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.007374 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.007861 | | 4 1 1 1 | 4 18 2 5 | 10 126 | (+) 19174 | -0.007012 | | 4 1 1 1 | 4 18 2 5 | 10 126 | (-) 19174 | 0.007986 | | 4 1 1 1 | 5 18 2 5 | 11 126 | (+) 19175 | 0.005147 | | 4 1 1 1 | 5 18 2 5 | 11 126 | (-) 19175 | -0.005273 | | 4 1 1 1 | 6 18 2 5 | 12 126 | (+) 19176 | -0.007228 | | 4 1 1 1 | 6 18 2 5 | 12 126 | (-) 19176 | 0.008464 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | -0.008402 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | 0.008393 | | 4 1 1 1 | 3 18 4 5 | 21 126 | (-) 19185 | 0.004906 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.017920 | | 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | -0.011747 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.011938 | | 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.011533 | | 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | 0.005950 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.020498 | | 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | -0.013027 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.013268 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.013556 | | 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.007387 | | 4 1 1 1 | 1 19 5 5 | 25 127 | (-) 19249 | -0.004925 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.006722 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.007204 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | 0.007430 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | 0.007751 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | -0.005284 | | 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | -0.004614 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.007284 | | 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | 0.007744 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.005129 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.011517 | | 3 1 2 1 | 2 3 1 4 | 32 84 | (+) 16676 | 0.004554 | | 3 1 2 1 | 2 3 1 4 | 32 84 | (-) 16676 | -0.005905 | | 3 1 2 1 | 14 6 1 4 | 44 87 | (-) 16868 | -0.004585 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.007282 | | 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | 0.007742 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.005127 | | 3 1 2 1 | 15 17 1 5 | 45 125 | (-) 19149 | 0.005382 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.007385 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.005602 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | -0.006396 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | 0.007280 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | -0.005246 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.005392 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | -0.010513 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.007152 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | 0.004626 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.007867 | | 3 1 2 1 | 11 18 1 5 | 41 126 | (+) 19205 | -0.005221 | | 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | 0.005081 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.012059 | | 3 1 2 1 | 2 24 1 5 | 32 132 | (+) 19556 | -0.004936 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.006597 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.006697 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.005915 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.007372 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.007858 | | 2 1 3 1 | 10 3 1 4 | 55 84 | (+) 16699 | -0.007012 | | 2 1 3 1 | 10 3 1 4 | 55 84 | (-) 16699 | 0.007985 | | 2 1 3 1 | 11 3 1 4 | 56 84 | (+) 16700 | 0.005147 | | 2 1 3 1 | 11 3 1 4 | 56 84 | (-) 16700 | -0.005273 | | 2 1 3 1 | 12 3 1 4 | 57 84 | (+) 16701 | -0.007228 | | 2 1 3 1 | 12 3 1 4 | 57 84 | (-) 16701 | 0.008465 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | -0.008401 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | 0.008392 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.020490 | | 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | -0.013024 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.013268 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.013557 | | 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.007387 | | 2 1 3 1 | 10 4 1 4 | 55 85 | (-) 16759 | -0.004923 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.006402 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.008225 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (+) 16932 | 0.004934 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.004630 | | 2 1 3 1 | 2 17 1 5 | 47 125 | (+) 19151 | 0.004555 | | 2 1 3 1 | 2 17 1 5 | 47 125 | (-) 19151 | -0.005907 | | 2 1 3 1 | 14 20 1 5 | 59 128 | (-) 19343 | -0.004586 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.004560 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.006404 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.008227 | | 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.004632 | | 4 2 1 2 | 1 3 1 1 | 1 138 | (+) 19885 | 0.006089 | | 2 3 3 3 | 1 1 1 1 | 46 151 | (+) 20710 | -0.004555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198726 Printed all double excitations greater than 0.004507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4487 % Double Excitation Contribution (+/-): 0.3909 % / 1.1604 % ||T1||/||T2|| : 7.9662 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 | 46 | | 0.634054 | | 2 3 | 2 1 | 47 | | -0.284740 | | 3 2 | 1 1 | 31 | | -0.634086 | | 3 2 | 2 1 | 32 | | 0.284742 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.025488 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.025486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198443 Printed all double excitations greater than 0.024911 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -124.3086797209512326 Iter. 1: Coupled cluster CCSD energy : -124.3123048091181602 Iter. 2: Coupled cluster CCSD energy : -124.3188555801321939 Iter. 3: Coupled cluster CCSD energy : -124.3186902402275393 Iter. 4: Coupled cluster CCSD energy : -124.3185024285492517 Iter. 5: Coupled cluster CCSD energy : -124.3185289539482312 Iter. 6: Coupled cluster CCSD energy : -124.3185228111481138 Iter. 7: Coupled cluster CCSD energy : -124.3185234289985885 Iter. 8: Coupled cluster CCSD energy : -124.3185235847413423 Iter. 9: Coupled cluster CCSD energy : -124.3185236070047637 Iter. 10: Coupled cluster CCSD energy : -124.3185235880737309 Iter. 11: Coupled cluster CCSD energy : -124.3185235881509954 CCSD energy converged to within 0.10D-07 is -124.318523588151 Final 2-norm of the CC vector function: 4.08330172D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.9619838839 Total RSTAR energy: -124.3086797210 Total CCSD energy: -124.3185235882 +--------------------------------------------+ ! 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: 27462 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 0.3222244959 8.7681745586 2 0.3954708989 10.7613105749 3 0.5177473078 14.0886209175 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.996299092293796 @@ 1 2 -123.923052689210820 @@ 1 3 -123.800776280304859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6413 % Double Excitation Contribution : 4.3587 % ||T1||/||T2|| : 4.6843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.965415 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.087487 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.087769 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.078867 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.043295 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.051244 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.051244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.195593 Printed all double excitations greater than 0.041755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4612 % Double Excitation Contribution : 4.5388 % ||T1||/||T2|| : 4.5861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.963641 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.059223 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.119539 | | 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | 0.043468 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.059499 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | 0.055710 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.059499 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | 0.055710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195409 Printed all double excitations greater than 0.042609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.3558 % Double Excitation Contribution : 59.6442 % ||T1||/||T2|| : 0.8226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.604636 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.329659 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.413993 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.329659 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.413993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.127052 Printed all double excitations greater than 0.154459 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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 0.2937420683 7.9931282788 2 0.3464812087 9.4282332927 3 0.5771471267 15.7049722104 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.024781519865016 @@ 1 2 -123.972042379406986 @@ 1 3 -123.741376461449406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1196 % Double Excitation Contribution (+/-): 0.1226 % / 0.7578 % ||T1||/||T2|| : 10.6106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.964884 | | 1 1 | 4 5 | 112 | | -0.206198 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.040011 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.037453 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.024231 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.024231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199118 Printed all double excitations greater than 0.018766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3929 % Double Excitation Contribution (+/-): 0.0443 % / 0.5628 % ||T1||/||T2|| : 12.7951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.978647 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037402 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.024408 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.018522 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.022315 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.020566 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.020566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.015583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0833 % Double Excitation Contribution (+/-): 0.1220 % / 0.7947 % ||T1||/||T2|| : 10.3967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 112 | | 0.943784 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.019922 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.047067 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.032976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.199081 Printed all double excitations greater than 0.019148 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.2731309390 7.4322709198 2 0.4333721197 11.7926552550 3 0.6615853489 18.0026531154 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.045392649185089 @@ 2 2 -123.885151468453685 @@ 2 3 -123.656938239293879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8197 % Double Excitation Contribution : 5.1803 % ||T1||/||T2|| : 4.2783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.953057 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.091027 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.086658 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.052088 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.094426 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.052088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194751 Printed all double excitations greater than 0.045521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5450 % Double Excitation Contribution : 6.4550 % ||T1||/||T2|| : 3.8068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.940847 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.074191 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.165413 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.064398 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.061148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.193437 Printed all double excitations greater than 0.050813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5875 % Double Excitation Contribution : 79.4125 % ||T1||/||T2|| : 0.5092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.297318 | | 2 1 | 3 5 | 63 | | -0.326973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.627732 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.537881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.090747 Printed all double excitations greater than 0.178227 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 3 6.95655367D-01 6.17049699D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18166483 2 0.39835695 3 0.69565537 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00617050 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1816647843 4.9433502431 2 0.3983519508 10.8397079844 3 0.6588688949 17.9287346442 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.136858803848313 @@ 2 2 -123.920171637336196 @@ 2 3 -123.659654693210172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4770 % Double Excitation Contribution (+/-): 0.0608 % / 0.4622 % ||T1||/||T2|| : 13.7920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.877843 | | 2 1 | 2 5 | 62 | | -0.469144 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024558 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.027478 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.021726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.014463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0600 % Double Excitation Contribution (+/-): 0.0838 % / 0.8563 % ||T1||/||T2|| : 10.2654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.460805 | | 2 1 | 2 5 | 62 | | 0.874979 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.024574 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.040563 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.037442 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.032166 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022443 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.022808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.7524 % Double Excitation Contribution (+/-): 0.3738 % / 58.8738 % ||T1||/||T2|| : 0.8294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.609391 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.574187 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.443706 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.171318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.127675 Printed all double excitations greater than 0.153945 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.2731309390 7.4322709198 2 0.4333721197 11.7926552550 3 0.6615853489 18.0026531154 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.045392649185089 @@ 3 2 -123.885151468453685 @@ 3 3 -123.656938239293879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8197 % Double Excitation Contribution : 5.1803 % ||T1||/||T2|| : 4.2783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.953057 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.091027 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.086658 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.052088 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.094426 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.052088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194751 Printed all double excitations greater than 0.045521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5450 % Double Excitation Contribution : 6.4550 % ||T1||/||T2|| : 3.8068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.940847 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.074191 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.165413 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.064398 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.061148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.193437 Printed all double excitations greater than 0.050813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5875 % Double Excitation Contribution : 79.4125 % ||T1||/||T2|| : 0.5092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.297318 | | 3 1 | 3 5 | 63 | | -0.326973 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.627732 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.537881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.090747 Printed all double excitations greater than 0.178227 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 3 6.95655367D-01 6.17049699D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18166483 2 0.39835695 3 0.69565537 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00617050 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1816647843 4.9433502431 2 0.3983519508 10.8397079844 3 0.6588688949 17.9287346442 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.136858803848284 @@ 3 2 -123.920171637336367 @@ 3 3 -123.659654693210314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4770 % Double Excitation Contribution (+/-): 0.0608 % / 0.4622 % ||T1||/||T2|| : 13.7920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.877843 | | 3 1 | 2 5 | 62 | | -0.469144 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024558 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.027478 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.021726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.014463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0600 % Double Excitation Contribution (+/-): 0.0838 % / 0.8563 % ||T1||/||T2|| : 10.2654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.460805 | | 3 1 | 2 5 | 62 | | 0.874979 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.024574 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.022808 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.040563 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.037442 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.032166 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.7524 % Double Excitation Contribution (+/-): 0.3738 % / 58.8738 % ||T1||/||T2|| : 0.8294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.609391 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.574187 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.443706 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.171318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.127675 Printed all double excitations greater than 0.153945 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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 0.5177483206 14.0886484768 2 0.6419944668 17.4695580978 3 0.6494995116 17.6737807556 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.800775267518191 @@ 4 2 -123.676529121311617 @@ 4 3 -123.669024076502822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.7225 % Double Excitation Contribution : 67.2775 % ||T1||/||T2|| : 0.6974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.544458 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.593690 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.372788 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.372788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.114407 Printed all double excitations greater than 0.164046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7131 % Double Excitation Contribution : 12.2869 % ||T1||/||T2|| : 2.6718 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 | 46 | | 0.444885 | | 2 3 | 2 1 | 47 | | -0.192220 | | 3 2 | 1 1 | 31 | | 0.444885 | | 3 2 | 2 1 | 32 | | -0.192220 | | 4 1 | 1 5 | 25 | | 0.631902 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.217760 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.101981 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.101981 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.080984 | | 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.093969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.187311 Printed all double excitations greater than 0.070105 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8048 % Double Excitation Contribution : 7.1952 % ||T1||/||T2|| : 3.5914 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 | 46 | | 0.611672 | | 2 3 | 2 1 | 47 | | -0.282927 | | 3 2 | 1 1 | 31 | | -0.611672 | | 3 2 | 2 1 | 32 | | 0.282927 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.105578 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.105578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.192671 Printed all double excitations greater than 0.053648 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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 0.5337655151 14.5244985087 2 0.5812558897 15.8167773390 3 0.6356526021 17.2969871796 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.784758073077569 @@ 4 2 -123.737267698449202 @@ 4 3 -123.682870986056997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.6628 % Double Excitation Contribution (+/-): 0.4386 % / 79.8986 % ||T1||/||T2|| : 0.4947 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 | 46 | | -0.280746 | | 2 3 | 2 1 | 47 | | 0.135059 | | 3 2 | 1 1 | 31 | | 0.280746 | | 3 2 | 2 1 | 32 | | -0.135059 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.654637 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.402978 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.402978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.088686 Printed all double excitations greater than 0.179262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0618 % Double Excitation Contribution (+/-): 0.1038 % / 0.8344 % ||T1||/||T2|| : 10.2754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.956862 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.023212 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.023212 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.035115 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.035953 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.034560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.199060 Printed all double excitations greater than 0.019372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8965 % Double Excitation Contribution (+/-): 0.3161 % / 1.7874 % ||T1||/||T2|| : 6.8220 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 | 46 | | 0.598159 | | 2 3 | 2 1 | 47 | | -0.293644 | | 3 2 | 1 1 | 31 | | 0.598159 | | 3 2 | 2 1 | 32 | | -0.293644 | | 4 1 | 1 5 | 25 | | -0.250937 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.052232 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.052232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197885 Printed all double excitations greater than 0.029007 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -124.3185235881509954 Iter. 1: Coupled cluster CC3 energy : -124.3278981668931920 Iter. 2: Coupled cluster CC3 energy : -124.3278543363522033 Iter. 3: Coupled cluster CC3 energy : -124.3282046535962024 Iter. 4: Coupled cluster CC3 energy : -124.3282668881740278 Iter. 5: Coupled cluster CC3 energy : -124.3282555397048981 Iter. 6: Coupled cluster CC3 energy : -124.3282561841732416 Iter. 7: Coupled cluster CC3 energy : -124.3282563983171798 Iter. 8: Coupled cluster CC3 energy : -124.3282563064503421 Iter. 9: Coupled cluster CC3 energy : -124.3282563161343006 CC3 energy converged to within 0.10D-07 is -124.328256316134 Final 2-norm of the CC vector function: 4.26610852D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.9619838839 Total RSTAR energy: -124.3185235882 Total CC3 energy: -124.3282563161 +--------------------------------------------+ ! 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: 27462 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= 0.517747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3186130856 8.6699030866 2 0.3934657063 10.7067465082 3 0.4882812276 13.2868080871 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.009643230533030 @@ 1 2 -123.934790609812381 @@ 1 3 -123.839975088521527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8674 % Double Excitation Contribution : 5.1326 % ||T1||/||T2|| : 4.2992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.961524 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.097906 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.091948 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.081869 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.046945 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.059853 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.059853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194800 Printed all double excitations greater than 0.045310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7929 % Double Excitation Contribution : 5.2071 % ||T1||/||T2|| : 4.2667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.961144 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061801 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.123182 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.070647 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | 0.060327 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.070647 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | 0.060327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.194723 Printed all double excitations greater than 0.045638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.5065 % Double Excitation Contribution : 71.4935 % ||T1||/||T2|| : 0.6314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.503609 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.367314 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.451461 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.367314 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.451461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.106783 Printed all double excitations greater than 0.169108 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= 0.488281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318681 8.671740 2 0.393499 10.707641 3 0.488544 13.293948 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= 0.488544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318680 8.671728 2 0.393498 10.707635 3 0.488542 13.293896 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.839714617693488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8752 % Double Excitation Contribution : 5.1248 % ||T1||/||T2|| : 4.3027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.961565 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.097777 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.091896 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.081863 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.046904 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.059781 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.059781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194808 Printed all double excitations greater than 0.045276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7972 % Double Excitation Contribution : 5.2028 % ||T1||/||T2|| : 4.2685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.961153 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061780 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.123143 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.070605 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | 0.060305 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.070605 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | 0.060305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.194728 Printed all double excitations greater than 0.045619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.5851 % Double Excitation Contribution : 71.4149 % ||T1||/||T2|| : 0.6327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.504346 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.366974 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.451297 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.366974 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.451297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.106930 Printed all double excitations greater than 0.169015 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= 0.393498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318884 8.677285 2 0.393601 10.710438 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= 0.393601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318884 8.677280 2 0.393601 10.710436 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.934655013075115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9029 % Double Excitation Contribution : 5.0971 % ||T1||/||T2|| : 4.3150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.961709 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.097363 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.091723 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.081768 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.046788 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.059497 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.059497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194836 Printed all double excitations greater than 0.045154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8180 % Double Excitation Contribution : 5.1820 % ||T1||/||T2|| : 4.2776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.961223 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061676 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.123016 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.070326 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | 0.060177 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.070326 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | 0.060177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.194749 Printed all double excitations greater than 0.045528 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319036 8.681420 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319036 8.681414 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.009220204353980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9226 % Double Excitation Contribution : 5.0774 % ||T1||/||T2|| : 4.3238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.961811 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.097072 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.091601 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.081711 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.046704 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.059294 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.059294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194856 Printed all double excitations greater than 0.045066 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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= 0.577147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2904574932 7.9037504429 2 0.3460884297 9.4175452323 3 0.5754318335 15.6582967080 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.037798822980548 @@ 1 2 -123.982167886393441 @@ 1 3 -123.752824482635035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9554 % Double Excitation Contribution (+/-): 0.1507 % / 0.8939 % ||T1||/||T2|| : 9.7329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.965358 | | 1 1 | 4 5 | 112 | | -0.203300 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.042639 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039242 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.028318 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.028318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3027 % Double Excitation Contribution (+/-): 0.0539 % / 0.6434 % ||T1||/||T2|| : 11.9332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.980170 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.039826 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.024921 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.019440 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.022345 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.022822 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.022822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199301 Printed all double excitations greater than 0.016701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8936 % Double Excitation Contribution (+/-): 0.1462 % / 0.9601 % ||T1||/||T2|| : 9.4545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 112 | | 0.948440 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.022385 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.051015 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.034353 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.022540 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.022540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.198891 Printed all double excitations greater than 0.021037 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= 0.575432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290460 7.903815 2 0.346089 9.417561 3 0.575433 15.658326 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.752823391837737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9554 % Double Excitation Contribution (+/-): 0.1507 % / 0.8939 % ||T1||/||T2|| : 9.7329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.965358 | | 1 1 | 4 5 | 112 | | -0.203301 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.042639 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039242 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.028318 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.028318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3027 % Double Excitation Contribution (+/-): 0.0539 % / 0.6434 % ||T1||/||T2|| : 11.9331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.980169 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.039826 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.024921 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.019440 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.022345 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.022822 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.022822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199301 Printed all double excitations greater than 0.016701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8936 % Double Excitation Contribution (+/-): 0.1462 % / 0.9601 % ||T1||/||T2|| : 9.4545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 112 | | 0.948439 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.022385 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.051015 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.034353 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.022540 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.022540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.198891 Printed all double excitations greater than 0.021037 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= 0.346089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290924 7.916435 2 0.346243 9.421759 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= 0.346243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290923 7.916430 2 0.346243 9.421757 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.982013097048878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9677 % Double Excitation Contribution (+/-): 0.1488 % / 0.8835 % ||T1||/||T2|| : 9.7916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.965308 | | 1 1 | 4 5 | 112 | | -0.203549 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.042384 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039119 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.028017 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.028017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198965 Printed all double excitations greater than 0.020320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3089 % Double Excitation Contribution (+/-): 0.0532 % / 0.6379 % ||T1||/||T2|| : 11.9873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.980032 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.039629 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.024892 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.019373 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.022337 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.022696 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.022696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199308 Printed all double excitations greater than 0.016627 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291023 7.919134 Converged root to diff. -0.000099 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.037233499463298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9700 % Double Excitation Contribution (+/-): 0.1483 % / 0.8816 % ||T1||/||T2|| : 9.8026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.965317 | | 1 1 | 4 5 | 112 | | -0.203565 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.042338 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039087 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027968 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.020297 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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= 0.661585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2707120031 7.3664483270 2 0.4310324304 11.7289890710 3 0.6209906404 16.8980149077 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.057544313021353 @@ 2 2 -123.897223885718049 @@ 2 3 -123.707265675697840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1164 % Double Excitation Contribution : 5.8836 % ||T1||/||T2|| : 3.9996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.950177 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.101961 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.090459 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.054068 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.098533 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.054068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.194027 Printed all double excitations greater than 0.048512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3041 % Double Excitation Contribution : 7.6959 % ||T1||/||T2|| : 3.4632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.935366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.086341 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.182764 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.074769 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.063880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.192150 Printed all double excitations greater than 0.055483 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.6130 % Double Excitation Contribution : 89.3870 % ||T1||/||T2|| : 0.3446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.191751 | | 2 1 | 1 5 | 61 | | 0.074931 | | 2 1 | 3 5 | 63 | | -0.247666 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.688726 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.565427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.065155 Printed all double excitations greater than 0.189089 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= 0.620991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270787 7.368495 2 0.431103 11.730916 3 0.621599 16.914566 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= 0.621599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270786 7.368467 2 0.431102 11.730891 3 0.621590 16.914324 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.706666316402604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1262 % Double Excitation Contribution : 5.8738 % ||T1||/||T2|| : 4.0031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.950223 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.101780 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.090402 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.054037 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.098483 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.054037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.194037 Printed all double excitations greater than 0.048472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3206 % Double Excitation Contribution : 7.6794 % ||T1||/||T2|| : 3.4673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.935448 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.086085 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.182554 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.074714 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.063856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.192167 Printed all double excitations greater than 0.055423 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.6902 % Double Excitation Contribution : 89.3098 % ||T1||/||T2|| : 0.3460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.192516 | | 2 1 | 1 5 | 61 | | 0.074972 | | 2 1 | 3 5 | 63 | | -0.248558 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.687916 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.565555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.065392 Printed all double excitations greater than 0.189008 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= 0.431102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271111 7.377296 2 0.431407 11.739178 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= 0.431407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271110 7.377284 2 0.431406 11.739167 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.896849849753039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1707 % Double Excitation Contribution : 5.8293 % ||T1||/||T2|| : 4.0193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.950439 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.101032 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.090194 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.053909 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.098297 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.053909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.194083 Printed all double excitations greater than 0.048288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4021 % Double Excitation Contribution : 7.5979 % ||T1||/||T2|| : 3.4873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.935853 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.085025 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.181449 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.074185 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.063754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.192252 Printed all double excitations greater than 0.055129 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.271110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271354 7.383906 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.271354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271353 7.383898 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.056903066392707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2028 % Double Excitation Contribution : 5.7972 % ||T1||/||T2|| : 4.0311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.950604 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.100486 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.090054 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.053816 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.098154 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.053816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.194116 Printed all double excitations greater than 0.048155 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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= 0.658869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1812364419 4.9316944540 2 0.3967374940 10.7957763790 3 0.6172891954 16.7972934658 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.147019874212646 @@ 2 2 -123.931518822161308 @@ 2 3 -123.710967120694818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3950 % Double Excitation Contribution (+/-): 0.0705 % / 0.5345 % ||T1||/||T2|| : 12.8173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.879693 | | 2 1 | 2 5 | 62 | | -0.464891 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027655 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.028642 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199394 Printed all double excitations greater than 0.015557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9115 % Double Excitation Contribution (+/-): 0.1032 % / 0.9853 % ||T1||/||T2|| : 9.5324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.457061 | | 2 1 | 2 5 | 62 | | 0.876130 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.025553 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044834 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038762 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.033553 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022678 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.027158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.020867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8991 % Double Excitation Contribution (+/-): 0.4623 % / 81.6386 % ||T1||/||T2|| : 0.4669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.398797 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.698763 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.510979 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.187618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.084615 Printed all double excitations greater than 0.181219 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= 0.617289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181286 4.933032 2 0.396794 10.797316 3 0.617934 16.814837 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= 0.617934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181285 4.933017 2 0.396794 10.797302 3 0.617926 16.814609 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.710330769063759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3959 % Double Excitation Contribution (+/-): 0.0704 % / 0.5337 % ||T1||/||T2|| : 12.8271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.879673 | | 2 1 | 2 5 | 62 | | -0.464938 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027609 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.028629 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.015545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9134 % Double Excitation Contribution (+/-): 0.1030 % / 0.9836 % ||T1||/||T2|| : 9.5411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.457093 | | 2 1 | 2 5 | 62 | | 0.876125 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.025531 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044782 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038742 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.033540 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022673 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.027111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0684 % Double Excitation Contribution (+/-): 0.4604 % / 81.4713 % ||T1||/||T2|| : 0.4696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.400678 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.697563 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.510951 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.187725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.085014 Printed all double excitations greater than 0.181032 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= 0.396794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181525 4.939554 2 0.397075 10.804961 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= 0.397075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181525 4.939548 2 0.397075 10.804956 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.931181461291757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4010 % Double Excitation Contribution (+/-): 0.0699 % / 0.5291 % ||T1||/||T2|| : 12.8821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.879568 | | 2 1 | 2 5 | 62 | | -0.465188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027404 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.028535 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.015479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9241 % Double Excitation Contribution (+/-): 0.1016 % / 0.9744 % ||T1||/||T2|| : 9.5887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.457287 | | 2 1 | 2 5 | 62 | | 0.876084 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.025401 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044539 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038657 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.033480 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022622 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.026805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198921 Printed all double excitations greater than 0.020745 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181731 4.945146 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181731 4.945142 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.146525686511154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4053 % Double Excitation Contribution (+/-): 0.0694 % / 0.5253 % ||T1||/||T2|| : 12.9290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.879521 | | 2 1 | 2 5 | 62 | | -0.465320 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027234 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.028459 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.015423 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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= 0.661585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2707120031 7.3664483270 2 0.4310324304 11.7289890710 3 0.6209906404 16.8980149077 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.057544313021367 @@ 3 2 -123.897223885718077 @@ 3 3 -123.707265675697855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1164 % Double Excitation Contribution : 5.8836 % ||T1||/||T2|| : 3.9996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.950177 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.101961 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.090459 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.054068 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.098533 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.054068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.194027 Printed all double excitations greater than 0.048512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3041 % Double Excitation Contribution : 7.6959 % ||T1||/||T2|| : 3.4632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.935366 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.086341 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.182764 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.074769 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.063880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.192150 Printed all double excitations greater than 0.055483 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.6130 % Double Excitation Contribution : 89.3870 % ||T1||/||T2|| : 0.3446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.191751 | | 3 1 | 1 5 | 61 | | 0.074931 | | 3 1 | 3 5 | 63 | | -0.247666 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.688726 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.565427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.065155 Printed all double excitations greater than 0.189089 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= 0.620991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270787 7.368495 2 0.431103 11.730916 3 0.621599 16.914566 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= 0.621599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270786 7.368467 2 0.431102 11.730891 3 0.621590 16.914324 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.706666316402632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1262 % Double Excitation Contribution : 5.8738 % ||T1||/||T2|| : 4.0031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.950223 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.101780 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.090402 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.054037 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.098483 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.054037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.194037 Printed all double excitations greater than 0.048472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3206 % Double Excitation Contribution : 7.6794 % ||T1||/||T2|| : 3.4673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.935448 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.086085 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.182554 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.074714 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.063856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.192167 Printed all double excitations greater than 0.055423 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.6902 % Double Excitation Contribution : 89.3098 % ||T1||/||T2|| : 0.3460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.192516 | | 3 1 | 1 5 | 61 | | 0.074972 | | 3 1 | 3 5 | 63 | | -0.248558 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.687916 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.565555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.065392 Printed all double excitations greater than 0.189008 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= 0.431102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271111 7.377296 2 0.431407 11.739178 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= 0.431407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271110 7.377284 2 0.431406 11.739167 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.896849849753082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1707 % Double Excitation Contribution : 5.8293 % ||T1||/||T2|| : 4.0193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.950439 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.101032 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.090194 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.053909 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.098297 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.053909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.194083 Printed all double excitations greater than 0.048288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4021 % Double Excitation Contribution : 7.5979 % ||T1||/||T2|| : 3.4873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.935853 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.085025 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.181449 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.074185 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.063754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.192252 Printed all double excitations greater than 0.055129 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.271110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271354 7.383906 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.271354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271353 7.383898 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.056903066392721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2028 % Double Excitation Contribution : 5.7972 % ||T1||/||T2|| : 4.0311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.950604 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.100486 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.090054 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.053816 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.098154 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.053816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.194116 Printed all double excitations greater than 0.048155 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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= 0.658869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1812364419 4.9316944540 2 0.3967374940 10.7957763790 3 0.6172891954 16.7972934658 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.147019874212660 @@ 3 2 -123.931518822161337 @@ 3 3 -123.710967120694846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3950 % Double Excitation Contribution (+/-): 0.0705 % / 0.5345 % ||T1||/||T2|| : 12.8173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.879693 | | 3 1 | 2 5 | 62 | | -0.464891 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027655 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.028642 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199394 Printed all double excitations greater than 0.015557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9115 % Double Excitation Contribution (+/-): 0.1032 % / 0.9853 % ||T1||/||T2|| : 9.5324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.457061 | | 3 1 | 2 5 | 62 | | 0.876130 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.025553 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.027158 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044834 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038762 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.033553 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.020867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8991 % Double Excitation Contribution (+/-): 0.4623 % / 81.6386 % ||T1||/||T2|| : 0.4669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.398797 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.698763 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.510979 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.187618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.084615 Printed all double excitations greater than 0.181219 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= 0.617289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181286 4.933032 2 0.396794 10.797316 3 0.617934 16.814837 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= 0.617934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181285 4.933017 2 0.396794 10.797302 3 0.617926 16.814609 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.710330769063759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3959 % Double Excitation Contribution (+/-): 0.0704 % / 0.5337 % ||T1||/||T2|| : 12.8271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.879673 | | 3 1 | 2 5 | 62 | | -0.464938 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027609 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.028629 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.015545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9134 % Double Excitation Contribution (+/-): 0.1030 % / 0.9836 % ||T1||/||T2|| : 9.5411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.457093 | | 3 1 | 2 5 | 62 | | 0.876125 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.025531 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.027111 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044782 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038742 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.033540 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0684 % Double Excitation Contribution (+/-): 0.4604 % / 81.4713 % ||T1||/||T2|| : 0.4696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.400678 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.697563 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.510951 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.187725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.085014 Printed all double excitations greater than 0.181032 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= 0.396794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181525 4.939554 2 0.397075 10.804961 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= 0.397075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181525 4.939548 2 0.397075 10.804956 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.931181461291786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4010 % Double Excitation Contribution (+/-): 0.0699 % / 0.5291 % ||T1||/||T2|| : 12.8821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.879568 | | 3 1 | 2 5 | 62 | | -0.465188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027404 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.028535 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.015479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9241 % Double Excitation Contribution (+/-): 0.1016 % / 0.9744 % ||T1||/||T2|| : 9.5887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.457287 | | 3 1 | 2 5 | 62 | | 0.876084 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.025401 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.026805 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044539 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038657 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.033480 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198921 Printed all double excitations greater than 0.020745 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181731 4.945146 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181731 4.945142 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.146525686511168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4053 % Double Excitation Contribution (+/-): 0.0694 % / 0.5253 % ||T1||/||T2|| : 12.9290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.879521 | | 3 1 | 2 5 | 62 | | -0.465320 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027234 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.028459 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.015423 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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= 0.649500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4870409783 13.2530591858 2 0.6368203903 17.3287643129 3 0.6451919700 17.5565665861 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.841215337859978 @@ 4 2 -123.691435925843280 @@ 4 3 -123.683064346087889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.8052 % Double Excitation Contribution : 78.1948 % ||T1||/||T2|| : 0.5281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.440149 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.649408 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.398141 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.398141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.093392 Printed all double excitations greater than 0.176856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2024 % Double Excitation Contribution : 14.7976 % ||T1||/||T2|| : 2.3995 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 | 46 | | 0.368150 | | 3 2 | 1 1 | 31 | | 0.368150 | | 4 1 | 1 5 | 25 | | 0.727057 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.249795 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.093618 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.093618 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.100972 | | 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.109790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.184610 Printed all double excitations greater than 0.076935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5674 % Double Excitation Contribution : 13.4326 % ||T1||/||T2|| : 2.5386 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 | 46 | | 0.593277 | | 2 3 | 2 1 | 47 | | -0.268051 | | 3 2 | 1 1 | 31 | | -0.593277 | | 3 2 | 2 1 | 32 | | 0.268051 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.185619 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.185619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.186083 Printed all double excitations greater than 0.073301 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= 0.645192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.487083 13.254213 2 0.636829 17.328998 3 0.645201 17.556819 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.683055064874353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.8104 % Double Excitation Contribution : 78.1896 % ||T1||/||T2|| : 0.5282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.440230 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.649380 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.398130 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.398130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.093403 Printed all double excitations greater than 0.176850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1987 % Double Excitation Contribution : 14.8013 % ||T1||/||T2|| : 2.3992 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 | 46 | | 0.368157 | | 3 2 | 1 1 | 31 | | 0.368157 | | 4 1 | 1 5 | 25 | | 0.727023 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.249847 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.093650 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.093650 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.100971 | | 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.109789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.184606 Printed all double excitations greater than 0.076945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5707 % Double Excitation Contribution : 13.4293 % ||T1||/||T2|| : 2.5390 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 | 46 | | 0.593293 | | 2 3 | 2 1 | 47 | | -0.268048 | | 3 2 | 1 1 | 31 | | -0.593293 | | 3 2 | 2 1 | 32 | | 0.268048 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.185606 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.185606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.186087 Printed all double excitations greater than 0.073292 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= 0.636829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.487166 13.256471 2 0.636851 17.329605 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.691405019981289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.8283 % Double Excitation Contribution : 78.1717 % ||T1||/||T2|| : 0.5284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.440442 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.649260 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.398120 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.398120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.093441 Printed all double excitations greater than 0.176830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1957 % Double Excitation Contribution : 14.8043 % ||T1||/||T2|| : 2.3989 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 | 46 | | 0.368223 | | 3 2 | 1 1 | 31 | | 0.368223 | | 4 1 | 1 5 | 25 | | 0.726927 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.249917 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.093728 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.093728 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.100955 | | 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.109783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.184603 Printed all double excitations greater than 0.076953 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.487166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488553 13.294202 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.488553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488541 13.293873 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.839715459856052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.2041 % Double Excitation Contribution : 77.7959 % ||T1||/||T2|| : 0.5342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.444490 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.646808 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.397709 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.397709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.094243 Printed all double excitations greater than 0.176404 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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= 0.635653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4931122110 13.4182658326 2 0.5797249973 15.7751196365 3 0.6329020623 17.2221411851 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.835144105118957 @@ 4 2 -123.748531318876957 @@ 4 3 -123.695354253814671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4821 % Double Excitation Contribution (+/-): 0.5697 % / 87.9482 % ||T1||/||T2|| : 0.3602 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 | 46 | | -0.214285 | | 2 3 | 2 1 | 47 | | 0.103444 | | 3 2 | 1 1 | 31 | | 0.214285 | | 3 2 | 2 1 | 32 | | -0.103444 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.690115 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.419864 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.419864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.067771 Printed all double excitations greater than 0.188168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8423 % Double Excitation Contribution (+/-): 0.1311 % / 1.0266 % ||T1||/||T2|| : 9.2402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.957545 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.029925 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.029925 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.038232 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.037328 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.035636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.198839 Printed all double excitations greater than 0.021519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6247 % Double Excitation Contribution (+/-): 0.4359 % / 2.9394 % ||T1||/||T2|| : 5.3504 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 | 46 | | 0.596393 | | 2 3 | 2 1 | 47 | | -0.288784 | | 3 2 | 1 1 | 31 | | 0.596393 | | 3 2 | 2 1 | 32 | | -0.288784 | | 4 1 | 1 5 | 25 | | -0.246230 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.079063 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.079063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.196596 Printed all double excitations greater than 0.036744 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= 0.632902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493142 13.419086 2 0.579727 15.775162 3 0.632897 17.221998 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.695359506351878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4821 % Double Excitation Contribution (+/-): 0.5697 % / 87.9482 % ||T1||/||T2|| : 0.3602 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 | 46 | | -0.214285 | | 2 3 | 2 1 | 47 | | 0.103444 | | 3 2 | 1 1 | 31 | | 0.214285 | | 3 2 | 2 1 | 32 | | -0.103444 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.690115 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.419864 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.419864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.067771 Printed all double excitations greater than 0.188168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8424 % Double Excitation Contribution (+/-): 0.1311 % / 1.0265 % ||T1||/||T2|| : 9.2403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.957535 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.029922 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.029922 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.038231 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.037327 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.035635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.198839 Printed all double excitations greater than 0.021519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6246 % Double Excitation Contribution (+/-): 0.4359 % / 2.9394 % ||T1||/||T2|| : 5.3504 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 | 46 | | 0.596390 | | 2 3 | 2 1 | 47 | | -0.288783 | | 3 2 | 1 1 | 31 | | 0.596390 | | 3 2 | 2 1 | 32 | | -0.288783 | | 4 1 | 1 5 | 25 | | -0.246249 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.079063 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.079063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.196596 Printed all double excitations greater than 0.036744 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= 0.579727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493775 13.436311 2 0.579785 15.776756 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.748471183017074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.5430 % Double Excitation Contribution (+/-): 0.5666 % / 87.8905 % ||T1||/||T2|| : 0.3612 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 | 46 | | -0.214833 | | 2 3 | 2 1 | 47 | | 0.103771 | | 3 2 | 1 1 | 31 | | 0.214833 | | 3 2 | 2 1 | 32 | | -0.103771 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.689571 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.419968 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.419968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.067950 Printed all double excitations greater than 0.188103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8445 % Double Excitation Contribution (+/-): 0.1307 % / 1.0248 % ||T1||/||T2|| : 9.2488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.957522 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.029902 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.029902 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.038199 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.037313 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.035626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021499 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.493775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494751 13.462852 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.494751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494741 13.462591 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.833515201539427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.6481 % Double Excitation Contribution (+/-): 0.5624 % / 87.7895 % ||T1||/||T2|| : 0.3631 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 | 46 | | -0.215781 | | 2 3 | 2 1 | 47 | | 0.104315 | | 3 2 | 1 1 | 31 | | 0.215781 | | 3 2 | 2 1 | 32 | | -0.104315 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.688753 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.420043 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.420043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.068259 Printed all double excitations greater than 0.187991 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -123.9619838839 Total MP2 energy: -124.3059427163 Total CC2 energy: -124.3086797210 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3221860 | 8.76713 | 70711.643 | 97.36 | | ^1A1 | 2 | 0.3997772 | 10.87849 | 87740.956 | 97.98 | | ^1A1 | 3 | 0.6071580 | 16.52161 | 133255.780 | 95.96 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2913654 | 7.92846 | 63947.317 | 99.47 | | ^3A1 | 2 | 0.3429422 | 9.33193 | 75267.111 | 99.69 | | ^3A1 | 3 | 0.5757854 | 15.66792 | 126370.278 | 99.48 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2749082 | 7.48063 | 60335.372 | 97.05 | | ^1B1 | 2 | 0.4366396 | 11.88157 | 95831.313 | 97.29 | | ^1B1 | 3 | 0.7046301 | 19.17396 | 154648.432 | 94.94 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1781278 | 4.84710 | 39094.537 | 99.69 | | ^3B1 | 2 | 0.3976881 | 10.82164 | 87282.452 | 99.53 | | ^3B1 | 3 | 0.6869162 | 18.69194 | 150760.668 | 98.29 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2749082 | 7.48063 | 60335.372 | 97.05 | | ^1B2 | 2 | 0.4366396 | 11.88157 | 95831.313 | 97.29 | | ^1B2 | 3 | 0.7046301 | 19.17396 | 154648.432 | 94.94 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1781278 | 4.84710 | 39094.537 | 99.69 | | ^3B2 | 2 | 0.3976881 | 10.82164 | 87282.452 | 99.53 | | ^3B2 | 3 | 0.6869162 | 18.69194 | 150760.668 | 98.29 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6071582 | 16.52161 | 133255.815 | 94.73 | | ^1A2 | 2 | 0.6499940 | 17.68724 | 142657.194 | 95.80 | | ^1A2 | 3 | 0.6518427 | 17.73754 | 143062.946 | 95.37 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5809827 | 15.80934 | 127510.955 | 99.58 | | ^3A2 | 2 | 0.6380682 | 17.36272 | 140039.781 | 98.73 | | ^3A2 | 3 | 0.6488832 | 17.65701 | 142413.410 | 98.45 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9864937646 2 ^1A1 -123.9089025063 3 ^1A1 -123.7015217053 1 ^3A1 -124.0173143055 2 ^3A1 -123.9657375250 3 ^3A1 -123.7328943615 1 ^1B1 -124.0337715379 2 ^1B1 -123.8720401259 3 ^1B1 -123.6040496140 1 ^3B1 -124.1305519019 2 ^3B1 -123.9109916053 3 ^3B1 -123.6217635681 1 ^1B2 -124.0337715379 2 ^1B2 -123.8720401259 3 ^1B2 -123.6040496140 1 ^3B2 -124.1305519019 2 ^3B2 -123.9109916053 3 ^3B2 -123.6217635681 1 ^1A2 -123.7015215459 2 ^1A2 -123.6586857140 3 ^1A2 -123.6568369721 1 ^3A2 -123.7276970572 2 ^3A2 -123.6706115242 3 ^3A2 -123.6597964730 Total SCF energy: -123.9619838839 Total RSTAR energy: -124.3086797210 Total CCSD energy: -124.3185235882 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3222245 | 8.76817 | 70720.102 | 95.64 | | ^1A1 | 2 | 0.3954709 | 10.76131 | 86795.829 | 95.46 | | ^1A1 | 3 | 0.5177473 | 14.08862 | 113632.398 | 40.36 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2937421 | 7.99313 | 64468.932 | 99.12 | | ^3A1 | 2 | 0.3464812 | 9.42823 | 76043.835 | 99.39 | | ^3A1 | 3 | 0.5771471 | 15.70497 | 126669.152 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2731309 | 7.43227 | 59945.312 | 94.82 | | ^1B1 | 2 | 0.4333721 | 11.79266 | 95114.185 | 93.55 | | ^1B1 | 3 | 0.6615853 | 18.00265 | 145201.199 | 20.59 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1816648 | 4.94335 | 39870.811 | 99.48 | | ^3B1 | 2 | 0.3983520 | 10.83971 | 87428.147 | 99.06 | | ^3B1 | 3 | 0.6588689 | 17.92873 | 144605.007 | 40.75 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2731309 | 7.43227 | 59945.312 | 94.82 | | ^1B2 | 2 | 0.4333721 | 11.79266 | 95114.185 | 93.55 | | ^1B2 | 3 | 0.6615853 | 18.00265 | 145201.199 | 20.59 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1816648 | 4.94335 | 39870.811 | 99.48 | | ^3B2 | 2 | 0.3983520 | 10.83971 | 87428.147 | 99.06 | | ^3B2 | 3 | 0.6588689 | 17.92873 | 144605.007 | 40.75 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5177483 | 14.08865 | 113632.621 | 32.72 | | ^1A2 | 2 | 0.6419945 | 17.46956 | 140901.498 | 87.71 | | ^1A2 | 3 | 0.6494995 | 17.67378 | 142548.665 | 92.80 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5337655 | 14.52450 | 117147.989 | 19.66 | | ^3A2 | 2 | 0.5812559 | 15.81678 | 127570.921 | 99.06 | | ^3A2 | 3 | 0.6356526 | 17.29699 | 139509.619 | 97.90 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9962990923 2 ^1A1 -123.9230526892 3 ^1A1 -123.8007762803 1 ^3A1 -124.0247815199 2 ^3A1 -123.9720423794 3 ^3A1 -123.7413764614 1 ^1B1 -124.0453926492 2 ^1B1 -123.8851514685 3 ^1B1 -123.6569382393 1 ^3B1 -124.1368588038 2 ^3B1 -123.9201716373 3 ^3B1 -123.6596546932 1 ^1B2 -124.0453926492 2 ^1B2 -123.8851514685 3 ^1B2 -123.6569382393 1 ^3B2 -124.1368588038 2 ^3B2 -123.9201716373 3 ^3B2 -123.6596546932 1 ^1A2 -123.8007752675 2 ^1A2 -123.6765291213 3 ^1A2 -123.6690240765 1 ^3A2 -123.7847580731 2 ^3A2 -123.7372676984 3 ^3A2 -123.6828709861 Total SCF energy: -123.9619838839 Total RSTAR energy: -124.3185235882 Total CC3 energy: -124.3282563161 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3190361 | 8.68141 | 70020.332 | 94.92 | | ^1A1 | 2 | 0.3936013 | 10.71044 | 86385.500 | 94.82 | | ^1A1 | 3 | 0.4885417 | 13.29390 | 107222.508 | 28.59 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2910228 | 7.91913 | 63872.125 | 98.97 | | ^3A1 | 2 | 0.3462432 | 9.42176 | 75991.602 | 99.31 | | ^3A1 | 3 | 0.5754329 | 15.65833 | 126292.928 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2713532 | 7.38390 | 59555.154 | 94.20 | | ^1B1 | 2 | 0.4314065 | 11.73917 | 94682.774 | 92.40 | | ^1B1 | 3 | 0.6215900 | 16.91432 | 136423.235 | 10.69 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1817306 | 4.94514 | 39885.263 | 99.41 | | ^3B1 | 2 | 0.3970749 | 10.80496 | 87147.857 | 98.92 | | ^3B1 | 3 | 0.6179255 | 16.81461 | 135618.980 | 18.07 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2713532 | 7.38390 | 59555.154 | 94.20 | | ^1B2 | 2 | 0.4314065 | 11.73917 | 94682.774 | 92.40 | | ^1B2 | 3 | 0.6215900 | 16.91432 | 136423.235 | 10.69 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1817306 | 4.94514 | 39885.263 | 99.41 | | ^3B2 | 2 | 0.3970749 | 10.80496 | 87147.857 | 98.92 | | ^3B2 | 3 | 0.6179255 | 16.81461 | 135618.980 | 18.07 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4885409 | 13.29387 | 107222.323 | 22.20 | | ^1A2 | 2 | 0.6368513 | 17.32961 | 139772.702 | 85.20 | | ^1A2 | 3 | 0.6452013 | 17.55682 | 141605.305 | 86.57 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4947411 | 13.46259 | 108583.123 | 11.65 | | ^3A2 | 2 | 0.5797851 | 15.77676 | 127248.127 | 98.84 | | ^3A2 | 3 | 0.6328968 | 17.22200 | 138904.793 | 96.62 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0092202044 2 ^1A1 -123.9346550131 3 ^1A1 -123.8397146177 1 ^3A1 -124.0372334995 2 ^3A1 -123.9820130970 3 ^3A1 -123.7528233918 1 ^1B1 -124.0569030664 2 ^1B1 -123.8968498498 3 ^1B1 -123.7066663164 1 ^3B1 -124.1465256865 2 ^3B1 -123.9311814613 3 ^3B1 -123.7103307691 1 ^1B2 -124.0569030664 2 ^1B2 -123.8968498498 3 ^1B2 -123.7066663164 1 ^3B2 -124.1465256865 2 ^3B2 -123.9311814613 3 ^3B2 -123.7103307691 1 ^1A2 -123.8397154599 2 ^1A2 -123.6914050200 3 ^1A2 -123.6830550649 1 ^3A2 -123.8335152015 2 ^3A2 -123.7484711830 3 ^3A2 -123.6953595064 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 24117.257 2453.762 Date and time (Linux) : Wed Oct 9 16:22:15 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 hours 41 minutes 58 seconds Total wall time used in DALTON: 40 minutes 54 seconds Date and time (Linux) : Wed Oct 9 16:22:15 2019 Host name : nazare077.cluster