************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 16:19:50 2019 Host name : nazare064.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.800 ******************************************************************* *********** 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: 0.68 seconds Total wall time used in HERMIT: 0.17 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.387605 -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 16:19:50 2019 Host name : nazare064.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.22 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -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 : 0.390 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 16:19:50 2019 Host name : nazare064.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0016 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 16:19:50 2019 Host name : nazare064.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4413 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6411 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -124.2728673346129966 Iter. 1: Coupled cluster CC2 energy : -124.2727818479888811 Iter. 2: Coupled cluster CC2 energy : -124.2751163146800053 Iter. 3: Coupled cluster CC2 energy : -124.2755508552248358 Iter. 4: Coupled cluster CC2 energy : -124.2754793734860925 Iter. 5: Coupled cluster CC2 energy : -124.2754780201879612 Iter. 6: Coupled cluster CC2 energy : -124.2754813153088946 Iter. 7: Coupled cluster CC2 energy : -124.2754811070822569 Iter. 8: Coupled cluster CC2 energy : -124.2754810075671656 Iter. 9: Coupled cluster CC2 energy : -124.2754810099290239 CC2 energy converged to within 0.10D-07 is -124.275481009929 Final 2-norm of the CC vector function: 5.71649970D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.9619838839 Total MP2 energy: -124.2728673346 Total CC2 energy: -124.2754810099 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3220414626 8.7631939704 2 0.3996614264 10.8753406280 3 0.6070570393 16.5188623324 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.953439547326042 @@ 1 2 -123.875819583517625 @@ 1 3 -123.668423970677324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3650 % Double Excitation Contribution : 2.6350 % ||T1||/||T2|| : 6.0787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.973087 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.075770 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.067236 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.042986 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.037102 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.040578 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.040578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197347 Printed all double excitations greater than 0.032465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9855 % Double Excitation Contribution : 2.0145 % ||T1||/||T2|| : 6.9743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.975281 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.038326 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.085224 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.033046 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.033046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197975 Printed all double excitations greater than 0.028386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9717 % Double Excitation Contribution : 4.0283 % ||T1||/||T2|| : 4.8810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.977083 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.060707 | | 1 1 1 1 | 3 2 3 3 | 57 56 | 1652 | -0.042223 | | 1 1 1 1 | 4 3 3 3 | 58 57 | 1710 | 0.071312 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.075556 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.064243 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.075556 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.064243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.195930 Printed all double excitations greater than 0.040141 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2910737841 7.9205205732 2 0.3426499102 9.3239783559 3 0.5755962782 15.6627714754 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.984407225806521 @@ 1 2 -123.932831099731189 @@ 1 3 -123.699884731746636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4688 % Double Excitation Contribution (+/-): 0.1081 % / 0.4231 % ||T1||/||T2|| : 13.6842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.963107 | | 1 1 | 4 3 | 58 | | -0.210719 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.030076 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.027299 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.018357 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.018357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.014576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6936 % Double Excitation Contribution (+/-): 0.0422 % / 0.2641 % ||T1||/||T2|| : 18.0394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.976875 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.026197 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.013620 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.014526 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.016128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199693 Printed all double excitations greater than 0.011070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4834 % Double Excitation Contribution (+/-): 0.1103 % / 0.4063 % ||T1||/||T2|| : 13.8767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | 0.944221 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.016079 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.031704 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.022535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.014375 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2751891428 7.4882774947 2 0.4375642606 11.9067292115 3 0.7054318764 19.1957778225 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.000291867145620 @@ 2 2 -123.837916749336699 @@ 2 3 -123.570049133534823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0519 % Double Excitation Contribution : 2.9481 % ||T1||/||T2|| : 5.7376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.965203 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.067736 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.064604 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.041710 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.062799 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.041710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197030 Printed all double excitations greater than 0.034340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3006 % Double Excitation Contribution : 2.6994 % ||T1||/||T2|| : 6.0037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.959783 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.060761 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.091954 | | 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.037980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.197282 Printed all double excitations greater than 0.032860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9426 % Double Excitation Contribution : 5.0574 % ||T1||/||T2|| : 4.3328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.890150 | | 2 1 | 2 2 | 17 | | 0.349099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.075974 | | 2 1 1 1 | 2 23 3 1 | 32 23 | 1748 | -0.050656 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | 0.045457 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.066692 | | 1 1 2 1 | 2 23 1 1 | 47 23 | 1763 | -0.046495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.194877 Printed all double excitations greater than 0.044977 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1782336890 4.8499853900 2 0.3978660940 10.8264871478 3 0.6875825192 18.7100721071 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.097247320947389 @@ 2 2 -123.877614915935595 @@ 2 3 -123.587898490688346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6975 % Double Excitation Contribution (+/-): 0.0566 % / 0.2459 % ||T1||/||T2|| : 18.1558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.878527 | | 2 1 | 2 3 | 32 | | -0.470221 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.015720 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.019177 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.012243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199697 Printed all double excitations greater than 0.010999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5318 % Double Excitation Contribution (+/-): 0.0714 % / 0.3968 % ||T1||/||T2|| : 14.5805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.464579 | | 2 1 | 2 3 | 32 | | 0.875598 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.018272 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.014926 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.015592 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.023506 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.023428 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.018314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199531 Printed all double excitations greater than 0.013685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2979 % Double Excitation Contribution (+/-): 0.5544 % / 1.1476 % ||T1||/||T2|| : 7.5995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.232527 | | 2 1 | 1 2 | 16 | | -0.860780 | | 2 1 | 2 2 | 17 | | 0.398148 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.029108 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.027528 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.031597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198291 Printed all double excitations greater than 0.026093 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2751891428 7.4882774947 2 0.4375642606 11.9067292115 3 0.7054318764 19.1957778225 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.000291867145620 @@ 3 2 -123.837916749336685 @@ 3 3 -123.570049133534823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0519 % Double Excitation Contribution : 2.9481 % ||T1||/||T2|| : 5.7376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.965203 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.067736 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.064604 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.041710 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.062799 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.041710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197030 Printed all double excitations greater than 0.034340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3006 % Double Excitation Contribution : 2.6994 % ||T1||/||T2|| : 6.0037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.959783 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.060761 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.091954 | | 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.037980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.197282 Printed all double excitations greater than 0.032860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9426 % Double Excitation Contribution : 5.0574 % ||T1||/||T2|| : 4.3328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.890150 | | 3 1 | 2 2 | 17 | | 0.349099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.066692 | | 3 1 1 1 | 2 23 3 1 | 32 23 | 1748 | -0.046495 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.075974 | | 4 1 2 1 | 2 23 1 1 | 47 23 | 1763 | -0.050656 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | 0.045457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.194877 Printed all double excitations greater than 0.044977 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1782336890 4.8499853900 2 0.3978660940 10.8264871478 3 0.6875825192 18.7100721071 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.097247320947389 @@ 3 2 -123.877614915935581 @@ 3 3 -123.587898490688360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6975 % Double Excitation Contribution (+/-): 0.0566 % / 0.2459 % ||T1||/||T2|| : 18.1558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.878527 | | 3 1 | 2 3 | 32 | | -0.470221 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.015720 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.019177 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.012243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199697 Printed all double excitations greater than 0.010999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5318 % Double Excitation Contribution (+/-): 0.0714 % / 0.3968 % ||T1||/||T2|| : 14.5805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.464579 | | 3 1 | 2 3 | 32 | | 0.875598 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.018272 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.014926 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.015592 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.023506 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.023428 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.018314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199531 Printed all double excitations greater than 0.013685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2979 % Double Excitation Contribution (+/-): 0.5544 % / 1.1476 % ||T1||/||T2|| : 7.5995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.232527 | | 3 1 | 1 2 | 16 | | -0.860780 | | 3 1 | 2 2 | 17 | | 0.398148 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.031597 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.029108 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.027528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198291 Printed all double excitations greater than 0.026093 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6070571712 16.5188659241 2 0.6501625616 17.6918232620 3 0.6519765246 17.7411837072 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.668423838685996 @@ 4 2 -123.625318448350924 @@ 4 3 -123.623504485312097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7438 % Double Excitation Contribution : 5.2562 % ||T1||/||T2|| : 4.2456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.970812 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.150136 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.063834 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.063835 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.051232 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.060312 | | 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | 0.070859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.194673 Printed all double excitations greater than 0.045853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8016 % Double Excitation Contribution : 4.1984 % ||T1||/||T2|| : 4.7769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.625938 | | 2 3 | 2 1 | 35 | | -0.280279 | | 3 2 | 1 1 | 19 | | -0.625830 | | 3 2 | 2 1 | 20 | | 0.280223 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.044969 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.044978 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.044978 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.044970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195757 Printed all double excitations greater than 0.040980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3758 % Double Excitation Contribution : 4.6242 % ||T1||/||T2|| : 4.5415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.627138 | | 2 3 | 2 1 | 35 | | -0.272157 | | 3 2 | 1 1 | 19 | | 0.627197 | | 3 2 | 2 1 | 20 | | -0.272175 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.052164 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.046742 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.052159 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.046747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.195321 Printed all double excitations greater than 0.043008 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5808597637 15.8059982022 2 0.6382685256 17.3681700795 3 0.6490745411 17.6622167196 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.694621246228166 @@ 4 2 -123.637212484318013 @@ 4 3 -123.626406468797867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5869 % Double Excitation Contribution (+/-): 0.0844 % / 0.3286 % ||T1||/||T2|| : 15.5272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.954111 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.020371 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.020665 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.018692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.199587 Printed all double excitations greater than 0.012854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7321 % Double Excitation Contribution (+/-): 0.3288 % / 0.9391 % ||T1||/||T2|| : 8.8244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.599497 | | 2 3 | 2 1 | 35 | | -0.285357 | | 3 2 | 1 1 | 19 | | 0.599360 | | 3 2 | 2 1 | 20 | | -0.285276 | | 4 1 | 1 3 | 13 | | -0.285963 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.006864 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.006853 | | 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.006362 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.006773 | | 4 2 2 1 | 3 2 1 3 | 48 32 | (-) 2466 | 0.005598 | | 1 2 3 1 | 3 1 1 1 | 54 1 | (-) 54 | -0.005049 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.005506 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.012664 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.009101 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.012660 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.009099 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.005508 | | 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | -0.006365 | | 3 1 1 2 | 2 9 3 1 | 32 54 | (-) 4166 | 0.005601 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.006775 | | 3 1 1 2 | 1 15 1 1 | 1 60 | (-) 4603 | -0.005052 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.007394 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.007881 | | 4 1 1 1 | 1 16 3 2 | 13 43 | (+) 8113 | -0.007017 | | 4 1 1 1 | 1 16 3 2 | 13 43 | (-) 8113 | 0.007991 | | 4 1 1 1 | 2 16 3 2 | 14 43 | (+) 8114 | 0.005163 | | 4 1 1 1 | 2 16 3 2 | 14 43 | (-) 8114 | -0.005289 | | 4 1 1 1 | 3 16 3 2 | 15 43 | (+) 8115 | -0.007240 | | 4 1 1 1 | 3 16 3 2 | 15 43 | (-) 8115 | 0.008478 | | 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | -0.008407 | | 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | 0.008397 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.020520 | | 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | -0.013028 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.013289 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.006720 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.007198 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | 0.007437 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (+) 8251 | 0.007737 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | -0.005264 | | 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | -0.004606 | | 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | -0.008409 | | 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | 0.008399 | | 4 1 1 1 | 3 24 2 3 | 9 78 | (-) 9789 | 0.004912 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.017949 | | 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | -0.011749 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.011959 | | 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.011558 | | 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | 0.005952 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.020530 | | 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | -0.013032 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.013290 | | 4 1 1 1 | 5 26 3 3 | 17 80 | (-) 9893 | -0.004567 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.004590 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.006370 | | 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.008201 | | 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.004611 | | 3 1 2 1 | 6 16 1 2 | 24 43 | (-) 8124 | 0.004910 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.013583 | | 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.007390 | | 3 1 2 1 | 7 17 1 2 | 25 44 | (-) 8173 | -0.004929 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.017941 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.004589 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | -0.011746 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.012077 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.011958 | | 3 1 2 1 | 14 18 1 2 | 32 45 | (-) 8228 | -0.004566 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.007243 | | 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | 0.007713 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.005104 | | 3 1 2 1 | 3 23 1 3 | 21 77 | (-) 9753 | 0.005388 | | 3 1 2 1 | 5 23 1 3 | 23 77 | (+) 9755 | 0.004557 | | 3 1 2 1 | 5 23 1 3 | 23 77 | (-) 9755 | -0.005909 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.007399 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.005604 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | -0.006421 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | 0.007318 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | -0.005248 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.005399 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (+) 9805 | -0.010524 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.007156 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | 0.004638 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.007884 | | 3 1 2 1 | 11 24 1 3 | 29 78 | (+) 9809 | -0.005222 | | 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | 0.005088 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.013584 | | 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.007391 | | 3 1 2 1 | 7 25 1 3 | 25 79 | (-) 9853 | -0.004931 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.007247 | | 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | 0.007716 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.005106 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.006586 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.006682 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.005898 | | 2 1 3 1 | 3 15 1 2 | 36 42 | (-) 8088 | 0.005386 | | 2 1 3 1 | 5 15 1 2 | 38 42 | (+) 8090 | 0.004555 | | 2 1 3 1 | 5 15 1 2 | 38 42 | (-) 8090 | -0.005906 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.007403 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.005605 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | -0.006422 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | 0.007322 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | 0.005246 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | 0.005396 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (+) 8140 | -0.010519 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.007152 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | 0.004637 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.007882 | | 2 1 3 1 | 11 16 1 2 | 44 43 | (+) 8144 | -0.005221 | | 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | 0.005088 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.011541 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.011558 | | 2 1 3 1 | 2 17 1 2 | 35 44 | (+) 8183 | -0.006099 | | 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | 0.005951 | | 2 1 3 1 | 7 17 1 2 | 40 44 | (+) 8188 | 0.004559 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.006367 | | 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | 0.008198 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (+) 8292 | 0.004916 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.004609 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.007397 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.007884 | | 2 1 3 1 | 13 23 1 3 | 46 77 | (+) 9778 | -0.007018 | | 2 1 3 1 | 13 23 1 3 | 46 77 | (-) 9778 | 0.007991 | | 2 1 3 1 | 14 23 1 3 | 47 77 | (+) 9779 | 0.005163 | | 2 1 3 1 | 14 23 1 3 | 47 77 | (-) 9779 | -0.005289 | | 2 1 3 1 | 15 23 1 3 | 48 77 | (+) 9780 | -0.007240 | | 2 1 3 1 | 15 23 1 3 | 48 77 | (-) 9780 | 0.008478 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.006722 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.007200 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | 0.007439 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (+) 9916 | 0.007740 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | -0.005266 | | 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | -0.004607 | | 4 2 1 2 | 1 7 3 1 | 13 88 | (+) 10273 | 0.006100 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.012078 | | 3 2 2 2 | 14 2 1 1 | 32 83 | (+) 10052 | -0.004918 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.011541 | | 2 3 3 3 | 7 3 1 1 | 40 99 | (+) 10828 | -0.004561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198728 Printed all double excitations greater than 0.004504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4510 % Double Excitation Contribution (+/-): 0.3900 % / 1.1590 % ||T1||/||T2|| : 7.9723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.634716 | | 2 3 | 2 1 | 35 | | -0.283448 | | 3 2 | 1 1 | 19 | | -0.634676 | | 3 2 | 2 1 | 20 | | 0.283429 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.025517 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.025521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024892 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -124.2754810099290239 Iter. 1: Coupled cluster CCSD energy : -124.2787139636189693 Iter. 2: Coupled cluster CCSD energy : -124.2852222139956950 Iter. 3: Coupled cluster CCSD energy : -124.2850575345016608 Iter. 4: Coupled cluster CCSD energy : -124.2848912510194737 Iter. 5: Coupled cluster CCSD energy : -124.2849170312258309 Iter. 6: Coupled cluster CCSD energy : -124.2849096808034091 Iter. 7: Coupled cluster CCSD energy : -124.2849104846244330 Iter. 8: Coupled cluster CCSD energy : -124.2849106783966562 Iter. 9: Coupled cluster CCSD energy : -124.2849106824057372 CCSD energy converged to within 0.10D-07 is -124.284910682406 Final 2-norm of the CC vector function: 2.74741083D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.9619838839 Total RSTAR energy: -124.2754810099 Total CCSD energy: -124.2849106824 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3220567649 8.7636103678 2 0.3952370610 10.7549475197 3 0.5161644341 14.0455487331 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.962853917479123 @@ 1 2 -123.889673621450001 @@ 1 3 -123.768746248260243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5946 % Double Excitation Contribution : 4.4054 % ||T1||/||T2|| : 4.6583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.965016 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.088165 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.088329 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.079526 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.043605 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.051384 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.051384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195545 Printed all double excitations greater than 0.041978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3862 % Double Excitation Contribution : 4.6138 % ||T1||/||T2|| : 4.5469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.963087 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.059947 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.120228 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.043740 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.060563 | | 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | 0.056392 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.060563 | | 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | 0.056392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195332 Printed all double excitations greater than 0.042960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.7535 % Double Excitation Contribution : 60.2465 % ||T1||/||T2|| : 0.8123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.599856 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.331419 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.416129 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.331419 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.416129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.126101 Printed all double excitations greater than 0.155237 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2935453311 7.9877747875 2 0.3463235457 9.4239430643 3 0.5770162072 15.7014097090 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.991365351309796 @@ 1 2 -123.938587136658882 @@ 1 3 -123.707894475223938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1127 % Double Excitation Contribution (+/-): 0.1220 % / 0.7653 % ||T1||/||T2|| : 10.5690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.964820 | | 1 1 | 4 3 | 58 | | -0.206452 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.040336 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.037709 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.024304 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.024304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199111 Printed all double excitations greater than 0.018839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3870 % Double Excitation Contribution (+/-): 0.0439 % / 0.5691 % ||T1||/||T2|| : 12.7335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.978690 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037723 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.024639 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.018635 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.022410 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.020736 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.020736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0732 % Double Excitation Contribution (+/-): 0.1214 % / 0.8053 % ||T1||/||T2|| : 10.3394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | 0.944125 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.020093 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.047532 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.033302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019254 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2733479822 7.4381769659 2 0.4341830770 11.8147225262 3 0.6597671422 17.9531771962 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.011562700233611 @@ 2 2 -123.850727605388627 @@ 2 3 -123.625143540179238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7544 % Double Excitation Contribution : 5.2456 % ||T1||/||T2|| : 4.2501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.953514 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.092073 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.087792 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.052194 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.095235 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.052194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194684 Printed all double excitations greater than 0.045806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4415 % Double Excitation Contribution : 6.5585 % ||T1||/||T2|| : 3.7746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.941122 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.074302 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.166857 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.065516 | | 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.061843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.193330 Printed all double excitations greater than 0.051219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0430 % Double Excitation Contribution : 79.9570 % ||T1||/||T2|| : 0.5007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.292771 | | 2 1 | 3 3 | 33 | | -0.322718 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.630156 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.540055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.089539 Printed all double excitations greater than 0.178837 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector 3 6.93346816D-01 5.73085935D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18194739 2 0.39860382 3 0.69334682 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00573086 ==== 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 0.1819469767 4.9510290877 2 0.3985974706 10.8463889179 3 0.6569670154 17.8769818692 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.102963705746319 @@ 2 2 -123.886313211793833 @@ 2 3 -123.627943667011138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4722 % Double Excitation Contribution (+/-): 0.0599 % / 0.4679 % ||T1||/||T2|| : 13.7276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.878674 | | 2 1 | 2 3 | 32 | | -0.467588 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024862 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.027840 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.021974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199471 Printed all double excitations greater than 0.014531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0490 % Double Excitation Contribution (+/-): 0.0829 % / 0.8682 % ||T1||/||T2|| : 10.2053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.459071 | | 2 1 | 2 3 | 32 | | 0.875921 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.024571 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022588 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.022893 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.041040 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.037987 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.032454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.019504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.5884 % Double Excitation Contribution (+/-): 0.3752 % / 60.0365 % ||T1||/||T2|| : 0.8095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.600560 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.580039 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.173167 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.447831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.125839 Printed all double excitations greater than 0.155450 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2733479822 7.4381769659 2 0.4341830770 11.8147225262 3 0.6597671422 17.9531771962 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.011562700233625 @@ 3 2 -123.850727605388641 @@ 3 3 -123.625143540179238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7544 % Double Excitation Contribution : 5.2456 % ||T1||/||T2|| : 4.2501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.953514 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.092073 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.087792 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.052194 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.095235 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.052194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194684 Printed all double excitations greater than 0.045806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4415 % Double Excitation Contribution : 6.5585 % ||T1||/||T2|| : 3.7746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.941122 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.074302 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.166857 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.065516 | | 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.061843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.193330 Printed all double excitations greater than 0.051219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0430 % Double Excitation Contribution : 79.9570 % ||T1||/||T2|| : 0.5007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.292771 | | 3 1 | 3 3 | 33 | | -0.322718 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.630156 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.540055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.089539 Printed all double excitations greater than 0.178837 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector 3 6.93346816D-01 5.73085935D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18194739 2 0.39860382 3 0.69334682 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00573086 ==== 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 0.1819469767 4.9510290877 2 0.3985974706 10.8463889179 3 0.6569670154 17.8769818694 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.102963705745694 @@ 3 2 -123.886313211796846 @@ 3 3 -123.627943667003947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4722 % Double Excitation Contribution (+/-): 0.0599 % / 0.4679 % ||T1||/||T2|| : 13.7276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.878674 | | 3 1 | 2 3 | 32 | | -0.467588 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024862 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.027840 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.021974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199471 Printed all double excitations greater than 0.014531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0490 % Double Excitation Contribution (+/-): 0.0829 % / 0.8682 % ||T1||/||T2|| : 10.2053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.459071 | | 3 1 | 2 3 | 32 | | 0.875921 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.024571 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022588 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.022893 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.041040 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.037987 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.032454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.019504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.5884 % Double Excitation Contribution (+/-): 0.3752 % / 60.0365 % ||T1||/||T2|| : 0.8095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.600560 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.580039 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.173167 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.447831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.125839 Printed all double excitations greater than 0.155450 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5161658291 14.0455866917 2 0.6416813051 17.4610365342 3 0.6494056783 17.6712274211 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.768744853303957 @@ 4 2 -123.643229377277549 @@ 4 3 -123.635505004079263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.1707 % Double Excitation Contribution : 67.8293 % ||T1||/||T2|| : 0.6887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.539622 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.596267 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.374343 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.374343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.113438 Printed all double excitations greater than 0.164717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5343 % Double Excitation Contribution : 12.4657 % ||T1||/||T2|| : 2.6499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.441008 | | 2 3 | 2 1 | 35 | | -0.189145 | | 3 2 | 1 1 | 19 | | 0.441008 | | 3 2 | 2 1 | 20 | | -0.189145 | | 4 1 | 1 3 | 13 | | 0.637906 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.220397 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.102027 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.102027 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.082457 | | 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | 0.095382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.187120 Printed all double excitations greater than 0.070614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5741 % Double Excitation Contribution : 7.4259 % ||T1||/||T2|| : 3.5308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.611733 | | 2 3 | 2 1 | 35 | | -0.280905 | | 3 2 | 1 1 | 19 | | -0.611733 | | 3 2 | 2 1 | 20 | | 0.280905 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.110351 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.110351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.192431 Printed all double excitations greater than 0.054501 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5317981267 14.4709631484 2 0.5811695869 15.8144289214 3 0.6356327616 17.2964472920 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.753112555682435 @@ 4 2 -123.703741095464693 @@ 4 3 -123.649277920818278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.2243 % Double Excitation Contribution (+/-): 0.4443 % / 80.3315 % ||T1||/||T2|| : 0.4878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.277801 | | 2 3 | 2 1 | 35 | | 0.133188 | | 3 2 | 1 1 | 19 | | 0.277801 | | 3 2 | 2 1 | 20 | | -0.133188 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.656625 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.403977 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.403977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.087691 Printed all double excitations greater than 0.179751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0478 % Double Excitation Contribution (+/-): 0.1039 % / 0.8483 % ||T1||/||T2|| : 10.1990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.956915 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.023638 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.023638 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.035477 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.036302 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.034876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8430 % Double Excitation Contribution (+/-): 0.3185 % / 1.8386 % ||T1||/||T2|| : 6.7350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.598964 | | 2 3 | 2 1 | 35 | | -0.292131 | | 3 2 | 1 1 | 19 | | 0.598964 | | 3 2 | 2 1 | 20 | | -0.292131 | | 4 1 | 1 3 | 13 | | -0.249838 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.054126 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.054126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197831 Printed all double excitations greater than 0.029374 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -124.2849106824057372 Iter. 1: Coupled cluster CC3 energy : -124.2939669959924771 Iter. 2: Coupled cluster CC3 energy : -124.2939233446420246 Iter. 3: Coupled cluster CC3 energy : -124.2942546932408874 Iter. 4: Coupled cluster CC3 energy : -124.2943134384349548 Iter. 5: Coupled cluster CC3 energy : -124.2943032427039185 Iter. 6: Coupled cluster CC3 energy : -124.2943038137812835 Iter. 7: Coupled cluster CC3 energy : -124.2943040175357368 Iter. 8: Coupled cluster CC3 energy : -124.2943039279597599 Iter. 9: Coupled cluster CC3 energy : -124.2943039352725947 CC3 energy converged to within 0.10D-07 is -124.294303935273 Final 2-norm of the CC vector function: 3.94373950D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.9619838839 Total RSTAR energy: -124.2849106824 Total CC3 energy: -124.2943039353 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.516164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3186061716 8.6697149472 2 0.3934060923 10.7051243282 3 0.4889105765 13.3039335407 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.975697763667227 @@ 1 2 -123.900897842967851 @@ 1 3 -123.805393358799748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8454 % Double Excitation Contribution : 5.1546 % ||T1||/||T2|| : 4.2895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.961224 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.098294 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.092130 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.082302 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.047106 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.059856 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.059856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.194777 Printed all double excitations greater than 0.045408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7661 % Double Excitation Contribution : 5.2339 % ||T1||/||T2|| : 4.2551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.960814 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062295 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.123363 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.070917 | | 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | 0.060562 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.070917 | | 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | 0.060562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.194696 Printed all double excitations greater than 0.045756 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.8463 % Double Excitation Contribution : 71.1537 % ||T1||/||T2|| : 0.6367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.506674 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.366958 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.449933 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.366958 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.449933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.107418 Printed all double excitations greater than 0.168705 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= 0.488911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318668 8.671395 2 0.393436 10.705937 3 0.489149 13.310421 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= 0.489149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318668 8.671384 2 0.393436 10.705932 3 0.489147 13.310375 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 -123.805156651502216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8526 % Double Excitation Contribution : 5.1474 % ||T1||/||T2|| : 4.2927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.961262 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.098175 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.092083 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.082297 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.047068 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.059790 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.059790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.194785 Printed all double excitations greater than 0.045376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7701 % Double Excitation Contribution : 5.2299 % ||T1||/||T2|| : 4.2568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.960822 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062276 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.123327 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.070878 | | 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | 0.060542 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.070878 | | 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | 0.060542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.194700 Printed all double excitations greater than 0.045738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.9140 % Double Excitation Contribution : 71.0860 % ||T1||/||T2|| : 0.6378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.507303 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.366652 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.449804 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.366652 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.449804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.107544 Printed all double excitations greater than 0.168625 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= 0.393436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318871 8.676926 2 0.393538 10.708715 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= 0.393538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318871 8.676921 2 0.393538 10.708713 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 -123.900765973303422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8803 % Double Excitation Contribution : 5.1197 % ||T1||/||T2|| : 4.3049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.961406 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.097759 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.091909 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.082204 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.046952 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.059506 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.059506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194813 Printed all double excitations greater than 0.045254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7886 % Double Excitation Contribution : 5.2114 % ||T1||/||T2|| : 4.2648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.960878 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062172 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.123190 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.070662 | | 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | 0.060445 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.070662 | | 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | 0.060445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.194719 Printed all double excitations greater than 0.045657 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319021 8.681011 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319021 8.681006 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 -123.975282842240915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9000 % Double Excitation Contribution : 5.1000 % ||T1||/||T2|| : 4.3137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.961508 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.097469 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.091789 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.082147 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.046868 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.059304 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.059304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194833 Printed all double excitations greater than 0.045166 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.577016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2903439151 7.9006598255 2 0.3459686608 9.4142861531 3 0.5753577857 15.6562817657 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.003960020221029 @@ 1 2 -123.948335274492948 @@ 1 3 -123.718946149542688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9536 % Double Excitation Contribution (+/-): 0.1496 % / 0.8968 % ||T1||/||T2|| : 9.7247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.965230 | | 1 1 | 4 3 | 58 | | -0.203760 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.042782 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039408 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.028315 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.028315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.020458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3009 % Double Excitation Contribution (+/-): 0.0534 % / 0.6457 % ||T1||/||T2|| : 11.9177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.980152 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.040013 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.025074 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019493 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.022377 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.022827 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.022827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199300 Printed all double excitations greater than 0.016723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8891 % Double Excitation Contribution (+/-): 0.1453 % / 0.9656 % ||T1||/||T2|| : 9.4349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | 0.948605 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.022479 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.051309 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.034514 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.022557 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.022557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.021080 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= 0.575358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290346 7.900722 2 0.345969 9.414301 3 0.575359 15.656310 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 -123.718945109667573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9536 % Double Excitation Contribution (+/-): 0.1496 % / 0.8968 % ||T1||/||T2|| : 9.7247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.965229 | | 1 1 | 4 3 | 58 | | -0.203761 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.042782 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039408 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.028315 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.028315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.020458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3009 % Double Excitation Contribution (+/-): 0.0534 % / 0.6457 % ||T1||/||T2|| : 11.9177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.980151 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.040013 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.025074 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019493 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.022377 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.022827 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.022827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199300 Printed all double excitations greater than 0.016723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8891 % Double Excitation Contribution (+/-): 0.1453 % / 0.9656 % ||T1||/||T2|| : 9.4349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | 0.948605 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.022479 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.051309 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.034514 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.022557 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.022557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.021080 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= 0.345969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290806 7.913225 2 0.346120 9.418414 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= 0.346120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290805 7.913220 2 0.346120 9.418413 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 -123.948183613821669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9659 % Double Excitation Contribution (+/-): 0.1477 % / 0.8864 % ||T1||/||T2|| : 9.7830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.965181 | | 1 1 | 4 3 | 58 | | -0.204006 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.042529 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039285 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.028015 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.028015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3071 % Double Excitation Contribution (+/-): 0.0527 % / 0.6402 % ||T1||/||T2|| : 11.9713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.980015 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.039817 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.025046 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019426 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.022370 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.022702 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.022702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.016649 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290904 7.915893 Converged root to diff. -0.000098 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.003400224917485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9682 % Double Excitation Contribution (+/-): 0.1473 % / 0.8845 % ||T1||/||T2|| : 9.7939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.965189 | | 1 1 | 4 3 | 58 | | -0.204021 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.042483 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039253 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.027966 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.027966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198966 Printed all double excitations greater than 0.020315 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.659767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2710719564 7.3762431533 2 0.4320086667 11.7555538119 3 0.6215751496 16.9139202120 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.023231978902032 @@ 2 2 -123.862295268563059 @@ 2 3 -123.672728785640430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0808 % Double Excitation Contribution : 5.9192 % ||T1||/||T2|| : 3.9868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.950732 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.102599 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.091224 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.054050 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.099070 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.054050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.193991 Printed all double excitations greater than 0.048659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2738 % Double Excitation Contribution : 7.7262 % ||T1||/||T2|| : 3.4559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.935948 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.086088 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.182969 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.074912 | | 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.064380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.192118 Printed all double excitations greater than 0.055592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7953 % Double Excitation Contribution : 89.2047 % ||T1||/||T2|| : 0.3479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.194248 | | 2 1 | 1 3 | 31 | | 0.075064 | | 2 1 | 3 3 | 33 | | -0.249231 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.688739 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.563555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.065712 Printed all double excitations greater than 0.188897 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= 0.621575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271142 7.378144 2 0.432074 11.757345 3 0.622139 16.929270 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= 0.622139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271141 7.378119 2 0.432074 11.757321 3 0.622131 16.929048 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.672172844241274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0900 % Double Excitation Contribution : 5.9100 % ||T1||/||T2|| : 3.9900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.950776 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.102430 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.091171 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.054021 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.099024 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.054021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194000 Printed all double excitations greater than 0.048621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2892 % Double Excitation Contribution : 7.7108 % ||T1||/||T2|| : 3.4596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.936024 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.085854 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.182776 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.074866 | | 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.064353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.192134 Printed all double excitations greater than 0.055537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.8687 % Double Excitation Contribution : 89.1313 % ||T1||/||T2|| : 0.3492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.194977 | | 2 1 | 1 3 | 31 | | 0.075100 | | 2 1 | 3 3 | 33 | | -0.250061 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.687972 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.563675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.065935 Printed all double excitations greater than 0.188819 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= 0.432074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271461 7.386822 2 0.432374 11.765501 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= 0.432374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271460 7.386810 2 0.432374 11.765490 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 -123.861930119777909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1342 % Double Excitation Contribution : 5.8658 % ||T1||/||T2|| : 4.0060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.950992 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.101686 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.090965 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.053896 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.098841 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.053896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.194046 Printed all double excitations greater than 0.048439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3693 % Double Excitation Contribution : 7.6307 % ||T1||/||T2|| : 3.4792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.936424 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.084803 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.181691 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.074360 | | 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.064255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.192218 Printed all double excitations greater than 0.055247 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.271460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271701 7.393368 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.271701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271701 7.393359 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 -124.022602975671603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1664 % Double Excitation Contribution : 5.8336 % ||T1||/||T2|| : 4.0177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.951158 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.101140 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.090825 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.053804 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.098699 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.053804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.194079 Printed all double excitations greater than 0.048306 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.656967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1815285289 4.9396425442 2 0.3970754956 10.8049738708 3 0.6179028923 16.8139930078 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.112775406400957 @@ 2 2 -123.897228439683687 @@ 2 3 -123.676401042938139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3930 % Double Excitation Contribution (+/-): 0.0694 % / 0.5376 % ||T1||/||T2|| : 12.7960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.880460 | | 2 1 | 2 3 | 32 | | -0.463473 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027840 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.028872 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.015582 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 : 98.9072 % Double Excitation Contribution (+/-): 0.1020 % / 0.9907 % ||T1||/||T2|| : 9.5138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.455569 | | 2 1 | 2 3 | 32 | | 0.876981 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.025440 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022800 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.027164 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045025 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.039116 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.033710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.3090 % Double Excitation Contribution (+/-): 0.4671 % / 81.2239 % ||T1||/||T2|| : 0.4734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.403872 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.697808 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.187682 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.508269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.085578 Printed all double excitations greater than 0.180766 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= 0.617903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181574 4.940884 2 0.397128 10.806403 3 0.618500 16.830247 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= 0.618500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181574 4.940870 2 0.397128 10.806391 3 0.618493 16.830040 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 -123.675811335531677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3938 % Double Excitation Contribution (+/-): 0.0694 % / 0.5368 % ||T1||/||T2|| : 12.8052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.880442 | | 2 1 | 2 3 | 32 | | -0.463516 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027797 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.028860 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199393 Printed all double excitations greater than 0.015571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9091 % Double Excitation Contribution (+/-): 0.1018 % / 0.9892 % ||T1||/||T2|| : 9.5219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.455598 | | 2 1 | 2 3 | 32 | | 0.876977 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.025420 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022795 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.027120 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.044977 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.039098 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.033699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.4713 % Double Excitation Contribution (+/-): 0.4652 % / 81.0635 % ||T1||/||T2|| : 0.4760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.405658 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.696661 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.187765 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.508245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.085956 Printed all double excitations greater than 0.180587 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= 0.397128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181812 4.947350 2 0.397406 10.813960 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= 0.397406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181812 4.947344 2 0.397406 10.813955 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 -123.896898386159833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3989 % Double Excitation Contribution (+/-): 0.0688 % / 0.5322 % ||T1||/||T2|| : 12.8598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.880338 | | 2 1 | 2 3 | 32 | | -0.463763 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027592 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.028767 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.015506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9197 % Double Excitation Contribution (+/-): 0.1004 % / 0.9800 % ||T1||/||T2|| : 9.5689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.455785 | | 2 1 | 2 3 | 32 | | 0.876940 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.025291 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022744 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.026815 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.044738 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.039014 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.033640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020788 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182015 4.952880 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.182015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182015 4.952877 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 -124.112289047814500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4032 % Double Excitation Contribution (+/-): 0.0684 % / 0.5284 % ||T1||/||T2|| : 12.9062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.880294 | | 2 1 | 2 3 | 32 | | -0.463893 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027423 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.028691 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199402 Printed all double excitations greater than 0.015450 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.659767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2710719564 7.3762431533 2 0.4320086667 11.7555538119 3 0.6215751496 16.9139202120 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.023231978902032 @@ 3 2 -123.862295268563045 @@ 3 3 -123.672728785640444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0808 % Double Excitation Contribution : 5.9192 % ||T1||/||T2|| : 3.9868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.950732 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.102599 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.091224 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.054050 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.099070 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.054050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.193991 Printed all double excitations greater than 0.048659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2738 % Double Excitation Contribution : 7.7262 % ||T1||/||T2|| : 3.4559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.935948 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.086088 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.182969 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.074912 | | 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.064380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.192118 Printed all double excitations greater than 0.055592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7953 % Double Excitation Contribution : 89.2047 % ||T1||/||T2|| : 0.3479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.194248 | | 3 1 | 1 3 | 31 | | 0.075064 | | 3 1 | 3 3 | 33 | | -0.249231 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.688739 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.563555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.065712 Printed all double excitations greater than 0.188897 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= 0.621575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271142 7.378144 2 0.432074 11.757345 3 0.622139 16.929270 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= 0.622139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271141 7.378119 2 0.432074 11.757321 3 0.622131 16.929048 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.672172844241274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0900 % Double Excitation Contribution : 5.9100 % ||T1||/||T2|| : 3.9900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.950776 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.102430 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.091171 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.054021 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.099024 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.054021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194000 Printed all double excitations greater than 0.048621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2892 % Double Excitation Contribution : 7.7108 % ||T1||/||T2|| : 3.4596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.936024 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.085854 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.182776 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.074866 | | 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.064353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.192134 Printed all double excitations greater than 0.055537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.8687 % Double Excitation Contribution : 89.1313 % ||T1||/||T2|| : 0.3492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.194977 | | 3 1 | 1 3 | 31 | | 0.075100 | | 3 1 | 3 3 | 33 | | -0.250061 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.687972 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.563675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.065935 Printed all double excitations greater than 0.188819 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= 0.432074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271461 7.386822 2 0.432374 11.765501 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= 0.432374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271460 7.386810 2 0.432374 11.765490 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 -123.861930119777895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1342 % Double Excitation Contribution : 5.8658 % ||T1||/||T2|| : 4.0060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.950992 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.101686 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.090965 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.053896 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.098841 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.053896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.194046 Printed all double excitations greater than 0.048439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3693 % Double Excitation Contribution : 7.6307 % ||T1||/||T2|| : 3.4792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.936424 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.084803 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.181691 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.074360 | | 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.064255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.192218 Printed all double excitations greater than 0.055247 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.271460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271701 7.393368 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.271701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271701 7.393359 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 -124.022602975671603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1664 % Double Excitation Contribution : 5.8336 % ||T1||/||T2|| : 4.0177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.951158 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.101140 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.090825 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.053804 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.098699 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.053804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.194079 Printed all double excitations greater than 0.048306 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.656967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1815285289 4.9396425442 2 0.3970754956 10.8049738708 3 0.6179028923 16.8139930078 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.112775406400957 @@ 3 2 -123.897228439683701 @@ 3 3 -123.676401042938224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3930 % Double Excitation Contribution (+/-): 0.0694 % / 0.5376 % ||T1||/||T2|| : 12.7960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.880460 | | 3 1 | 2 3 | 32 | | -0.463473 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027840 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.028872 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.015582 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 : 98.9072 % Double Excitation Contribution (+/-): 0.1020 % / 0.9907 % ||T1||/||T2|| : 9.5138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.455569 | | 3 1 | 2 3 | 32 | | 0.876981 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.025440 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022800 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.027164 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045025 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.039116 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.033710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.3090 % Double Excitation Contribution (+/-): 0.4671 % / 81.2239 % ||T1||/||T2|| : 0.4734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.403872 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.697808 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.187682 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.508269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.085578 Printed all double excitations greater than 0.180766 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= 0.617903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181574 4.940884 2 0.397128 10.806403 3 0.618500 16.830247 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= 0.618500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181574 4.940870 2 0.397128 10.806391 3 0.618493 16.830040 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 -123.675811335531677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3938 % Double Excitation Contribution (+/-): 0.0694 % / 0.5368 % ||T1||/||T2|| : 12.8052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.880442 | | 3 1 | 2 3 | 32 | | -0.463516 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027797 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.028860 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199393 Printed all double excitations greater than 0.015571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9091 % Double Excitation Contribution (+/-): 0.1018 % / 0.9892 % ||T1||/||T2|| : 9.5219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.455598 | | 3 1 | 2 3 | 32 | | 0.876977 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.025420 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022795 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.027120 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.044977 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.039098 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.033699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.4713 % Double Excitation Contribution (+/-): 0.4652 % / 81.0635 % ||T1||/||T2|| : 0.4760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.405658 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.696661 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.187765 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.508245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.085956 Printed all double excitations greater than 0.180587 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= 0.397128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181812 4.947350 2 0.397406 10.813960 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= 0.397406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181812 4.947344 2 0.397406 10.813955 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 -123.896898386159819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3989 % Double Excitation Contribution (+/-): 0.0688 % / 0.5322 % ||T1||/||T2|| : 12.8598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.880338 | | 3 1 | 2 3 | 32 | | -0.463763 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027592 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.028767 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.015506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9197 % Double Excitation Contribution (+/-): 0.1004 % / 0.9800 % ||T1||/||T2|| : 9.5689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.455785 | | 3 1 | 2 3 | 32 | | 0.876940 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.025291 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022744 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.026815 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.044738 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.039014 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.033640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020788 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182015 4.952880 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.182015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182015 4.952877 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 -124.112289047814500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4032 % Double Excitation Contribution (+/-): 0.0684 % / 0.5284 % ||T1||/||T2|| : 12.9062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.880294 | | 3 1 | 2 3 | 32 | | -0.463893 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027423 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.028691 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199402 Printed all double excitations greater than 0.015450 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.649406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4876849232 13.2705818189 2 0.6368198770 17.3287503468 3 0.6452491305 17.5581220007 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.806619012060978 @@ 4 2 -123.657484058228150 @@ 4 3 -123.649054804790865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.0801 % Double Excitation Contribution : 77.9199 % ||T1||/||T2|| : 0.5323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.442980 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.648987 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.396887 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.396887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.093979 Printed all double excitations greater than 0.176545 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 : 85.1855 % Double Excitation Contribution : 14.8145 % ||T1||/||T2|| : 2.3979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.370899 | | 3 2 | 1 1 | 19 | | 0.370899 | | 4 1 | 1 3 | 13 | | 0.723870 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.250049 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.093172 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.093172 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.100924 | | 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | 0.109741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.184592 Printed all double excitations greater than 0.076979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7776 % Double Excitation Contribution : 13.2224 % ||T1||/||T2|| : 2.5618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.594430 | | 2 3 | 2 1 | 35 | | -0.267497 | | 3 2 | 1 1 | 19 | | -0.594430 | | 3 2 | 2 1 | 20 | | 0.267497 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.182541 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.182541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.186309 Printed all double excitations greater than 0.072725 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= 0.645249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.487725 13.271671 2 0.636828 17.328972 3 0.645257 17.558349 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.649046450729230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.0851 % Double Excitation Contribution : 77.9149 % ||T1||/||T2|| : 0.5324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.443057 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.648960 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.396877 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.396877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.093990 Printed all double excitations greater than 0.176539 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 : 85.1820 % Double Excitation Contribution : 14.8180 % ||T1||/||T2|| : 2.3976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.370906 | | 3 2 | 1 1 | 19 | | 0.370906 | | 4 1 | 1 3 | 13 | | 0.723837 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.250098 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.093202 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.093202 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.100923 | | 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | 0.109740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.184588 Printed all double excitations greater than 0.076988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7808 % Double Excitation Contribution : 13.2192 % ||T1||/||T2|| : 2.5622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.594448 | | 2 3 | 2 1 | 35 | | -0.267491 | | 3 2 | 1 1 | 19 | | -0.594448 | | 3 2 | 2 1 | 20 | | 0.267491 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.182528 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.182528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.186312 Printed all double excitations greater than 0.072716 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= 0.636828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.487807 13.273897 2 0.636850 17.329575 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 -123.657453736786010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.1028 % Double Excitation Contribution : 77.8972 % ||T1||/||T2|| : 0.5327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.443268 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.648839 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.396868 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.396868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.094027 Printed all double excitations greater than 0.176519 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 : 85.1791 % Double Excitation Contribution : 14.8209 % ||T1||/||T2|| : 2.3973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.370970 | | 3 2 | 1 1 | 19 | | 0.370970 | | 4 1 | 1 3 | 13 | | 0.723743 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.250168 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.093279 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.093279 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.100911 | | 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | 0.109735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.184585 Printed all double excitations greater than 0.076996 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.487807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489157 13.310626 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.489157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489145 13.310313 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 -123.805158934418131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.4738 % Double Excitation Contribution : 77.5262 % ||T1||/||T2|| : 0.5384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.447243 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.646394 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.396477 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.396477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.094813 Printed all double excitations greater than 0.176098 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.635633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4941615724 13.4468204084 2 0.5796849683 15.7740303944 3 0.6329923949 17.2245992596 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.800142362872151 @@ 4 2 -123.714618966927461 @@ 4 3 -123.661311540373291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.6967 % Double Excitation Contribution (+/-): 0.5784 % / 87.7249 % ||T1||/||T2|| : 0.3640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.216510 | | 2 3 | 2 1 | 35 | | 0.103958 | | 3 2 | 1 1 | 19 | | 0.216510 | | 3 2 | 2 1 | 20 | | -0.103958 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.690629 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.418441 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.418441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.068401 Printed all double excitations greater than 0.187940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8405 % Double Excitation Contribution (+/-): 0.1310 % / 1.0285 % ||T1||/||T2|| : 9.2328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.957551 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.029675 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.029675 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.038425 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.037463 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.035844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6353 % Double Excitation Contribution (+/-): 0.4377 % / 2.9270 % ||T1||/||T2|| : 5.3592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.596975 | | 2 3 | 2 1 | 35 | | -0.287667 | | 3 2 | 1 1 | 19 | | 0.596975 | | 3 2 | 2 1 | 20 | | -0.287667 | | 4 1 | 1 3 | 13 | | -0.246480 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.078542 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.078542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196607 Printed all double excitations greater than 0.036686 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= 0.632992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494190 13.447591 2 0.579686 15.774071 3 0.632987 17.224462 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 -123.661316586343204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.6967 % Double Excitation Contribution (+/-): 0.5784 % / 87.7249 % ||T1||/||T2|| : 0.3640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.216510 | | 2 3 | 2 1 | 35 | | 0.103958 | | 3 2 | 1 1 | 19 | | 0.216510 | | 3 2 | 2 1 | 20 | | -0.103958 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.690629 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.418441 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.418441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.068401 Printed all double excitations greater than 0.187940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8405 % Double Excitation Contribution (+/-): 0.1310 % / 1.0284 % ||T1||/||T2|| : 9.2329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.957541 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.029672 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.029672 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.038424 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.037462 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.035844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6353 % Double Excitation Contribution (+/-): 0.4377 % / 2.9270 % ||T1||/||T2|| : 5.3591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.596972 | | 2 3 | 2 1 | 35 | | -0.287665 | | 3 2 | 1 1 | 19 | | 0.596972 | | 3 2 | 2 1 | 20 | | -0.287665 | | 4 1 | 1 3 | 13 | | -0.246498 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.078542 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.078542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196607 Printed all double excitations greater than 0.036686 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= 0.579686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494812 13.464518 2 0.579744 15.775649 Converged root to diff. -0.000058 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.714559477408201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7580 % Double Excitation Contribution (+/-): 0.5753 % / 87.6668 % ||T1||/||T2|| : 0.3650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.217055 | | 2 3 | 2 1 | 35 | | 0.104286 | | 3 2 | 1 1 | 19 | | 0.217055 | | 3 2 | 2 1 | 20 | | -0.104286 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.690075 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.418548 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.418548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.068580 Printed all double excitations greater than 0.187874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8426 % Double Excitation Contribution (+/-): 0.1306 % / 1.0268 % ||T1||/||T2|| : 9.2413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.957529 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.029653 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.029653 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.038391 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.037448 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.035835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.198839 Printed all double excitations greater than 0.021516 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.494812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495756 13.490220 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.495756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495747 13.489972 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.798556573409485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8616 % Double Excitation Contribution (+/-): 0.5711 % / 87.5673 % ||T1||/||T2|| : 0.3669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.217981 | | 2 3 | 2 1 | 35 | | 0.104818 | | 3 2 | 1 1 | 19 | | 0.217981 | | 3 2 | 2 1 | 20 | | -0.104818 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.689259 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.418630 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.418630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.068881 Printed all double excitations greater than 0.187764 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -123.9619838839 Total MP2 energy: -124.2728673346 Total CC2 energy: -124.2754810099 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3220415 | 8.76319 | 70679.931 | 97.36 | | ^1A1 | 2 | 0.3996614 | 10.87534 | 87715.543 | 97.99 | | ^1A1 | 3 | 0.6070570 | 16.51886 | 133233.619 | 95.97 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2910738 | 7.92052 | 63883.311 | 99.47 | | ^3A1 | 2 | 0.3426499 | 9.32398 | 75202.962 | 99.69 | | ^3A1 | 3 | 0.5755963 | 15.66277 | 126328.780 | 99.48 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2751891 | 7.48828 | 60397.035 | 97.05 | | ^1B1 | 2 | 0.4375643 | 11.90673 | 96034.254 | 97.30 | | ^1B1 | 3 | 0.7054319 | 19.19578 | 154824.400 | 94.94 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1782337 | 4.84999 | 39117.773 | 99.70 | | ^3B1 | 2 | 0.3978661 | 10.82649 | 87321.514 | 99.53 | | ^3B1 | 3 | 0.6875825 | 18.71007 | 150906.919 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2751891 | 7.48828 | 60397.035 | 97.05 | | ^1B2 | 2 | 0.4375643 | 11.90673 | 96034.254 | 97.30 | | ^1B2 | 3 | 0.7054319 | 19.19578 | 154824.400 | 94.94 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1782337 | 4.84999 | 39117.773 | 99.70 | | ^3B2 | 2 | 0.3978661 | 10.82649 | 87321.514 | 99.53 | | ^3B2 | 3 | 0.6875825 | 18.71007 | 150906.919 | 98.30 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6070572 | 16.51887 | 133233.648 | 94.74 | | ^1A2 | 2 | 0.6501626 | 17.69182 | 142694.187 | 95.80 | | ^1A2 | 3 | 0.6519765 | 17.74118 | 143092.306 | 95.38 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5808598 | 15.80600 | 127483.981 | 99.59 | | ^3A2 | 2 | 0.6382685 | 17.36817 | 140083.748 | 98.73 | | ^3A2 | 3 | 0.6490745 | 17.66222 | 142455.394 | 98.45 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9534395473 2 ^1A1 -123.8758195835 3 ^1A1 -123.6684239707 1 ^3A1 -123.9844072258 2 ^3A1 -123.9328310997 3 ^3A1 -123.6998847317 1 ^1B1 -124.0002918671 2 ^1B1 -123.8379167493 3 ^1B1 -123.5700491335 1 ^3B1 -124.0972473209 2 ^3B1 -123.8776149159 3 ^3B1 -123.5878984907 1 ^1B2 -124.0002918671 2 ^1B2 -123.8379167493 3 ^1B2 -123.5700491335 1 ^3B2 -124.0972473209 2 ^3B2 -123.8776149159 3 ^3B2 -123.5878984907 1 ^1A2 -123.6684238387 2 ^1A2 -123.6253184484 3 ^1A2 -123.6235044853 1 ^3A2 -123.6946212462 2 ^3A2 -123.6372124843 3 ^3A2 -123.6264064688 Total SCF energy: -123.9619838839 Total RSTAR energy: -124.2754810099 Total CCSD energy: -124.2849106824 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3220568 | 8.76361 | 70683.289 | 95.59 | | ^1A1 | 2 | 0.3952371 | 10.75495 | 86744.507 | 95.39 | | ^1A1 | 3 | 0.5161644 | 14.04555 | 113284.998 | 39.75 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2935453 | 7.98777 | 64425.753 | 99.11 | | ^3A1 | 2 | 0.3463235 | 9.42394 | 76009.232 | 99.39 | | ^3A1 | 3 | 0.5770162 | 15.70141 | 126640.418 | 99.07 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2733480 | 7.43818 | 59992.947 | 94.75 | | ^1B1 | 2 | 0.4341831 | 11.81472 | 95292.170 | 93.44 | | ^1B1 | 3 | 0.6597671 | 17.95318 | 144802.149 | 20.04 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1819470 | 4.95103 | 39932.745 | 99.47 | | ^3B1 | 2 | 0.3985975 | 10.84639 | 87482.032 | 99.05 | | ^3B1 | 3 | 0.6569670 | 17.87698 | 144187.592 | 39.59 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2733480 | 7.43818 | 59992.947 | 94.75 | | ^1B2 | 2 | 0.4341831 | 11.81472 | 95292.170 | 93.44 | | ^1B2 | 3 | 0.6597671 | 17.95318 | 144802.149 | 20.04 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1819470 | 4.95103 | 39932.745 | 99.47 | | ^3B2 | 2 | 0.3985975 | 10.84639 | 87482.032 | 99.05 | | ^3B2 | 3 | 0.6569670 | 17.87698 | 144187.592 | 39.59 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5161658 | 14.04559 | 113285.304 | 32.17 | | ^1A2 | 2 | 0.6416813 | 17.46104 | 140832.767 | 87.53 | | ^1A2 | 3 | 0.6494057 | 17.67123 | 142528.071 | 92.57 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5317981 | 14.47096 | 116716.197 | 19.22 | | ^3A2 | 2 | 0.5811696 | 15.81443 | 127551.980 | 99.05 | | ^3A2 | 3 | 0.6356328 | 17.29645 | 139505.265 | 97.84 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9628539175 2 ^1A1 -123.8896736215 3 ^1A1 -123.7687462483 1 ^3A1 -123.9913653513 2 ^3A1 -123.9385871367 3 ^3A1 -123.7078944752 1 ^1B1 -124.0115627002 2 ^1B1 -123.8507276054 3 ^1B1 -123.6251435402 1 ^3B1 -124.1029637057 2 ^3B1 -123.8863132118 3 ^3B1 -123.6279436670 1 ^1B2 -124.0115627002 2 ^1B2 -123.8507276054 3 ^1B2 -123.6251435402 1 ^3B2 -124.1029637057 2 ^3B2 -123.8863132118 3 ^3B2 -123.6279436670 1 ^1A2 -123.7687448533 2 ^1A2 -123.6432293773 3 ^1A2 -123.6355050041 1 ^3A2 -123.7531125557 2 ^3A2 -123.7037410955 3 ^3A2 -123.6492779208 Total SCF energy: -123.9619838839 Total RSTAR energy: -124.2849106824 Total CC3 energy: -124.2943039353 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3190211 | 8.68101 | 70017.036 | 94.90 | | ^1A1 | 2 | 0.3935380 | 10.70871 | 86371.598 | 94.79 | | ^1A1 | 3 | 0.4891473 | 13.31037 | 107355.419 | 28.91 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2909037 | 7.91589 | 63845.984 | 98.97 | | ^3A1 | 2 | 0.3461203 | 9.41841 | 75964.629 | 99.31 | | ^3A1 | 3 | 0.5753588 | 15.65631 | 126276.665 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2717010 | 7.39336 | 59631.467 | 94.17 | | ^1B1 | 2 | 0.4323738 | 11.76549 | 94895.083 | 92.37 | | ^1B1 | 3 | 0.6221311 | 16.92905 | 136541.991 | 10.87 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1820149 | 4.95288 | 39947.650 | 99.40 | | ^3B1 | 2 | 0.3974055 | 10.81396 | 87220.436 | 98.92 | | ^3B1 | 3 | 0.6184926 | 16.83004 | 135743.434 | 18.47 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2717010 | 7.39336 | 59631.467 | 94.17 | | ^1B2 | 2 | 0.4323738 | 11.76549 | 94895.083 | 92.37 | | ^1B2 | 3 | 0.6221311 | 16.92905 | 136541.991 | 10.87 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1820149 | 4.95288 | 39947.650 | 99.40 | | ^3B2 | 2 | 0.3974055 | 10.81396 | 87220.436 | 98.92 | | ^3B2 | 3 | 0.6184926 | 16.83004 | 135743.434 | 18.47 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4891450 | 13.31031 | 107354.918 | 22.47 | | ^1A2 | 2 | 0.6368502 | 17.32958 | 139772.461 | 85.18 | | ^1A2 | 3 | 0.6452575 | 17.55835 | 141617.647 | 86.78 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4957474 | 13.48997 | 108803.968 | 11.86 | | ^3A2 | 2 | 0.5797445 | 15.77565 | 127239.200 | 98.84 | | ^3A2 | 3 | 0.6329873 | 17.22446 | 138924.664 | 96.64 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9752828422 2 ^1A1 -123.9007659733 3 ^1A1 -123.8051566515 1 ^3A1 -124.0034002249 2 ^3A1 -123.9481836138 3 ^3A1 -123.7189451097 1 ^1B1 -124.0226029757 2 ^1B1 -123.8619301198 3 ^1B1 -123.6721728442 1 ^3B1 -124.1122890478 2 ^3B1 -123.8968983862 3 ^3B1 -123.6758113355 1 ^1B2 -124.0226029757 2 ^1B2 -123.8619301198 3 ^1B2 -123.6721728442 1 ^3B2 -124.1122890478 2 ^3B2 -123.8968983862 3 ^3B2 -123.6758113355 1 ^1A2 -123.8051589344 2 ^1A2 -123.6574537368 3 ^1A2 -123.6490464507 1 ^3A2 -123.7985565734 2 ^3A2 -123.7145594774 3 ^3A2 -123.6613165863 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 11493.552 1196.807 Date and time (Linux) : Wed Oct 9 16:39:47 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 11 minutes 35 seconds Total wall time used in DALTON: 19 minutes 57 seconds Date and time (Linux) : Wed Oct 9 16:39:47 2019 Host name : nazare064.cluster