************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:44:42 2019 Host name : nazare072.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.800 ******************************************************************* *********** 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 1.02727119 Isotope 1 5 : 0.00000000 0.00000000 -1.77272881 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 -1.7727288069 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0272711931 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 : 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 15.302504 0.000000 1.000000 0.000000 IC 15.302504 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 33025.90 MHz ( 1.101626 cm-1) @ Nuclear repulsion energy : 16.071428571429 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 0.38179670 0.97043036 3.23700726 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.64 seconds Total CPU time used in HERMIT: 0.67 seconds Total wall time used in HERMIT: 0.17 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383811 -7.698520 -1.682706 -0.799835 -0.414014 -0.206214 Huckel EWMO eigenvalues for symmetry : 2 -0.754423 -0.285477 Huckel EWMO eigenvalues for symmetry : 3 -0.754423 -0.285477 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:44:42 2019 Host name : nazare072.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.21 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -123.995178032 1.54D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.992713 @ MULPOP B 0.58; F -0.58; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.106034468 5.17D-01 -1.11D-01 5 1 1 0 Virial theorem: -V/T = 2.008962 @ MULPOP B 0.28; F -0.28; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.118479566 1.96D-01 -1.24D-02 5 1 1 0 Virial theorem: -V/T = 2.000856 @ MULPOP B 0.33; F -0.33; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.120982859 5.23D-02 -2.50D-03 5 1 1 0 Virial theorem: -V/T = 2.003301 @ MULPOP B 0.31; F -0.31; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.121409018 1.87D-02 -4.26D-04 5 1 1 0 Virial theorem: -V/T = 2.003078 @ MULPOP B 0.31; F -0.31; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.121481014 3.68D-03 -7.20D-05 5 1 1 0 Virial theorem: -V/T = 2.003069 @ MULPOP B 0.31; F -0.31; ----------------------------------------------------------------------------- @ 7 -124.121483131 4.30D-04 -2.12D-06 5 1 1 0 Virial theorem: -V/T = 2.003089 @ MULPOP B 0.31; F -0.31; ----------------------------------------------------------------------------- @ 8 -124.121483164 6.73D-05 -3.36D-08 5 1 1 0 Virial theorem: -V/T = 2.003086 @ MULPOP B 0.31; F -0.31; ----------------------------------------------------------------------------- @ 9 -124.121483165 6.92D-06 -5.05D-10 5 1 1 0 Virial theorem: -V/T = 2.003087 @ MULPOP B 0.31; F -0.31; ----------------------------------------------------------------------------- @ 10 -124.121483165 8.23D-07 -3.01D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.121483164658 8.23D-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 -26.32205583 -7.75899196 -1.59549165 -0.76170107 -0.43291605 0.16790586 0.20194151 0.43534061 0.53301634 0.66776027 0.78092169 1.01481474 1.13981801 1.69174550 1.80075305 1.97224186 2.00783506 2.45060358 2.58439838 2.67841305 3.12458092 3.65352045 4.26197222 5.17219083 5.98632606 2 B1 -0.66752299 0.06062113 0.29520700 0.62811738 1.00970028 1.15892288 1.83468390 1.89085468 2.11957116 2.42560737 3.07693233 4.11369658 7.37589000 7.53035058 9.09087392 9.25283741 3 B2 -0.66752299 0.06062113 0.29520700 0.62811738 1.00970028 1.15892288 1.83468390 1.89085468 2.11957116 2.42560737 3.07693233 4.11369658 7.37589000 7.53035058 9.09087392 9.25283741 4 A2 0.53301634 1.80075305 2.00783506 2.45060358 7.41196164 8.89245881 E(LUMO) : 0.06062113 au (symmetry 2) - E(HOMO) : -0.43291605 au (symmetry 1) ------------------------------------------ gap : 0.49353718 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.381 0.077 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.121483164658 @ Nuclear repulsion: 16.071428571429 @ Electronic energy: -140.192911736086 @ Final gradient norm: 0.000000823317 Date and time (Linux) : Wed Oct 9 15:44:42 2019 Host name : nazare072.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 0.0003 0.9981 -0.0130 0.0158 -0.0059 0.0001 -0.0036 2 B :s 0.0010 -0.0076 0.1138 -0.4450 -0.8353 0.0466 0.4090 3 B :s 0.0000 0.0028 -0.0035 -0.0117 -0.0012 -0.4458 1.0105 4 B :s -0.0003 -0.0017 -0.0262 0.1569 -0.1013 2.2141 -4.2337 5 B :pz -0.0006 0.0108 0.1376 -0.3081 0.4985 0.5429 0.0596 6 B :pz 0.0023 -0.0089 -0.0424 0.0853 -0.0381 -0.6121 -0.4944 7 B :pz 0.0005 -0.0034 -0.0425 0.1255 -0.0933 0.9787 0.6677 8 B :dxx 0.0000 0.0004 -0.0050 0.0063 -0.0064 -0.0554 0.1436 9 B :dyy 0.0000 0.0004 -0.0050 0.0063 -0.0064 -0.0554 0.1436 10 B :dzz 0.0000 0.0010 0.0119 -0.0234 0.0140 -0.0665 0.1202 11 B :dxx 0.0000 0.0015 -0.0064 -0.0007 -0.0020 -0.3281 0.7612 12 B :dyy 0.0000 0.0015 -0.0064 -0.0007 -0.0020 -0.3281 0.7612 13 B :dzz 0.0006 0.0009 0.0043 -0.0120 0.0171 -0.3356 0.7813 14 B :fxxz -0.0001 0.0001 -0.0008 0.0003 -0.0013 0.0469 0.0365 15 B :fyyz -0.0001 0.0001 -0.0008 0.0003 -0.0013 0.0469 0.0365 16 B :fzzz -0.0001 0.0001 0.0046 -0.0072 0.0011 0.0469 0.0294 17 F :s 0.9948 0.0003 -0.0064 0.0020 0.0018 -0.0120 -0.0001 18 F :s -0.0180 0.0021 0.9368 0.1988 0.0747 -0.2695 -0.0399 19 F :s 0.0065 -0.0006 0.0035 -0.0019 -0.0011 0.0982 0.0168 20 F :s -0.0016 0.0019 -0.0265 0.1001 0.0242 -0.8403 -0.1971 21 F :pz -0.0017 -0.0014 -0.0561 0.8110 -0.3052 0.0919 0.1525 22 F :pz 0.0005 0.0010 -0.0126 -0.0027 0.0022 0.0559 -0.0728 23 F :pz 0.0016 -0.0005 0.0130 -0.0232 -0.0217 0.0133 0.0806 26 F :dzz 0.0014 -0.0000 0.0019 -0.0031 0.0004 0.0102 0.0007 27 F :dxx 0.0028 -0.0002 0.0025 0.0002 -0.0019 0.0787 0.0083 28 F :dyy 0.0028 -0.0002 0.0025 0.0002 -0.0019 0.0787 0.0083 29 F :dzz 0.0027 -0.0005 0.0076 -0.0144 0.0019 0.0648 0.0249 Orbital 8 9 10 11 12 13 14 1 B :s 0.0158 0.0000 0.2733 -0.4166 0.1155 -0.0296 -0.0962 2 B :s -0.2153 0.0000 1.4207 -2.5351 0.2710 -0.1273 -0.4809 3 B :s -0.2676 0.0000 0.1719 1.5597 0.3033 -0.1813 -1.2390 4 B :s 1.1539 -0.0000 -0.8283 -3.3717 -1.3506 -0.1906 1.6219 5 B :pz -0.5446 -0.0000 0.5510 -0.0226 0.2227 -3.3926 3.7760 6 B :pz -1.0872 0.0000 1.2946 1.1264 -0.5905 4.5704 -8.2357 7 B :pz 1.2518 0.0000 -0.2320 0.0809 -0.5157 0.0899 -1.2036 8 B :dxx -0.0402 0.0243 0.0332 0.2136 0.0029 0.0021 -0.1469 9 B :dyy -0.0402 -0.0243 0.0332 0.2136 0.0029 0.0021 -0.1469 10 B :dzz -0.0169 -0.0000 0.0256 0.2248 0.1290 -0.0782 -0.2048 11 B :dxx -0.3410 -0.5118 -0.2363 1.2773 0.4405 -0.0550 -0.4560 12 B :dyy -0.3410 0.5118 -0.2363 1.2773 0.4405 -0.0550 -0.4560 13 B :dzz 0.2078 0.0000 1.0247 1.8667 -0.2878 -0.2053 -1.8902 14 B :fxxz 0.0562 -0.0077 -0.0408 -0.0488 0.0577 -0.3276 0.2448 15 B :fyyz 0.0562 0.0077 -0.0408 -0.0488 0.0577 -0.3276 0.2448 16 B :fzzz 0.1091 -0.0000 0.0246 -0.0028 0.0942 -0.3662 0.3700 17 F :s 0.0157 0.0000 0.0672 0.0445 0.0289 -0.0288 -0.2701 18 F :s 0.1700 0.0000 -0.0955 0.0618 0.0366 -0.3488 -1.1823 19 F :s 0.1054 -0.0000 -0.0794 0.0414 -0.2169 -0.6709 -0.9246 20 F :s -1.0102 -0.0000 -1.7065 -1.6710 1.4315 3.6184 9.0435 21 F :pz -0.4844 0.0000 0.1304 -0.0480 -0.2996 -0.1661 -0.0078 22 F :pz 0.0809 -0.0000 -0.2135 -0.0246 -1.1056 0.1627 0.5674 23 F :pz 0.0480 0.0000 1.4260 0.7843 1.4351 -0.4736 -2.9347 24 F :dxx 0.0090 -0.0017 -0.0192 -0.0012 -0.0260 -0.0560 -0.0512 25 F :dyy 0.0090 0.0017 -0.0192 -0.0012 -0.0260 -0.0560 -0.0512 26 F :dzz 0.0078 -0.0000 -0.0047 0.0012 -0.0161 -0.0644 -0.0641 27 F :dxx 0.0934 -0.0083 -0.0276 0.0600 -0.1512 -0.4797 -0.7290 28 F :dyy 0.0934 0.0083 -0.0276 0.0600 -0.1512 -0.4797 -0.7290 29 F :dzz 0.0437 0.0000 -0.0655 0.0033 -0.1612 -0.5355 -0.7941 30 F :fxxz -0.0052 0.0003 0.0142 -0.0027 0.0717 -0.0142 -0.0220 31 F :fyyz -0.0052 -0.0003 0.0142 -0.0027 0.0717 -0.0142 -0.0220 32 F :fzzz -0.0041 0.0000 0.0158 0.0017 0.0748 -0.0137 -0.0268 Orbital 15 8 B :dxx -0.0606 9 B :dyy 0.0606 11 B :dxx 0.0658 12 B :dyy -0.0658 14 B :fxxz -0.4281 15 B :fyyz 0.4281 27 F :dxx -0.1863 28 F :dyy 0.1863 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.1626 -0.7725 -0.2508 -0.1386 -0.0185 -4.6480 -0.1284 2 B :px 0.0313 0.2804 -1.8027 0.0924 -0.1638 7.0516 -0.0962 3 B :px 0.0225 -0.4899 1.4003 -0.0883 -0.3856 0.6424 0.0489 4 B :dxz -0.0209 -0.0002 -0.0150 0.0524 -0.0517 -0.0205 0.7169 5 B :dxz -0.0278 0.0093 0.0265 -1.1874 -0.6173 0.1410 -0.4965 6 B :fxxx -0.0001 -0.0216 0.1158 -0.0093 0.0108 -0.4846 -0.0699 7 B :fxyy -0.0001 -0.0216 0.1158 -0.0093 0.0108 -0.4846 -0.0699 8 B :fxzz -0.0114 -0.0186 0.1206 -0.0212 -0.0672 -0.5071 0.3445 9 F :px -0.9282 0.2744 0.0456 0.2717 -0.2233 -0.0307 -0.3032 10 F :px -0.0044 -0.0562 0.0316 0.1356 -1.3597 0.0454 0.0174 11 F :px -0.0225 0.1153 -0.0233 0.2333 1.9188 -0.2063 0.3048 12 F :dxz 0.0025 0.0019 0.0026 0.0103 0.0110 -0.0012 -0.0093 13 F :dxz 0.0162 0.0067 0.0180 -0.0138 0.0303 -0.0118 -0.3670 14 F :fxxx 0.0002 0.0043 -0.0018 -0.0103 0.0927 -0.0035 -0.0043 15 F :fxyy 0.0002 0.0043 -0.0018 -0.0103 0.0927 -0.0035 -0.0043 16 F :fxzz -0.0017 0.0041 -0.0043 -0.0092 0.0938 -0.0024 -0.0019 Orbital 8 9 10 11 1 B :px -0.0000 0.2119 -0.3333 -0.3236 2 B :px -0.0000 -0.0516 5.5251 0.2156 3 B :px -0.0000 -0.1885 -0.6114 0.2272 4 B :dxz 0.0000 0.9039 -0.0153 0.3662 5 B :dxz -0.0000 -0.7340 0.1296 0.4452 6 B :fxxx -0.2041 0.0827 -0.8709 -0.0538 7 B :fxyy 0.6123 0.0827 -0.8709 -0.0538 8 B :fxzz 0.0000 -0.5117 -0.7370 0.5960 9 F :px 0.0000 -0.0419 0.0326 -0.3769 10 F :px -0.0000 0.2043 -0.0011 0.6003 11 F :px 0.0000 0.4393 -0.2086 -0.7122 12 F :dxz 0.0000 0.0175 0.0037 0.0010 13 F :dxz -0.0000 0.0375 0.0573 1.1707 14 F :fxxx -0.0009 -0.0197 0.0001 -0.0457 15 F :fxyy 0.0028 -0.0197 0.0001 -0.0457 16 F :fxzz -0.0000 -0.0009 0.0013 -0.0332 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.1626 -0.7725 -0.2508 -0.1386 -0.0185 -4.6480 -0.1284 2 B :py 0.0313 0.2804 -1.8027 0.0924 -0.1638 7.0516 -0.0962 3 B :py 0.0225 -0.4899 1.4003 -0.0883 -0.3856 0.6424 0.0489 4 B :dyz -0.0209 -0.0002 -0.0150 0.0524 -0.0517 -0.0205 0.7169 5 B :dyz -0.0278 0.0093 0.0265 -1.1874 -0.6173 0.1410 -0.4965 6 B :fxxy -0.0001 -0.0216 0.1158 -0.0093 0.0108 -0.4846 -0.0699 7 B :fyyy -0.0001 -0.0216 0.1158 -0.0093 0.0108 -0.4846 -0.0699 8 B :fyzz -0.0114 -0.0186 0.1206 -0.0212 -0.0672 -0.5071 0.3445 9 F :py -0.9282 0.2744 0.0456 0.2717 -0.2233 -0.0307 -0.3032 10 F :py -0.0044 -0.0562 0.0316 0.1356 -1.3597 0.0454 0.0174 11 F :py -0.0225 0.1153 -0.0233 0.2333 1.9188 -0.2063 0.3048 12 F :dyz 0.0025 0.0019 0.0026 0.0103 0.0110 -0.0012 -0.0093 13 F :dyz 0.0162 0.0067 0.0180 -0.0138 0.0303 -0.0118 -0.3670 14 F :fxxy 0.0002 0.0043 -0.0018 -0.0103 0.0927 -0.0035 -0.0043 15 F :fyyy 0.0002 0.0043 -0.0018 -0.0103 0.0927 -0.0035 -0.0043 16 F :fyzz -0.0017 0.0041 -0.0043 -0.0092 0.0938 -0.0024 -0.0019 Orbital 8 9 10 11 1 B :py 0.0000 0.2119 -0.3333 -0.3236 2 B :py -0.0000 -0.0516 5.5251 0.2156 3 B :py -0.0000 -0.1885 -0.6114 0.2272 4 B :dyz 0.0000 0.9039 -0.0153 0.3662 5 B :dyz -0.0000 -0.7340 0.1296 0.4452 6 B :fxxy 0.6123 0.0827 -0.8709 -0.0538 7 B :fyyy -0.2041 0.0827 -0.8709 -0.0538 8 B :fyzz 0.0000 -0.5117 -0.7370 0.5960 9 F :py 0.0000 -0.0419 0.0326 -0.3769 10 F :py -0.0000 0.2043 -0.0011 0.6003 11 F :py 0.0000 0.4393 -0.2086 -0.7122 12 F :dyz 0.0000 0.0175 0.0037 0.0010 13 F :dyz -0.0000 0.0375 0.0573 1.1707 14 F :fxxy 0.0028 -0.0197 0.0001 -0.0457 15 F :fyyy -0.0009 -0.0197 0.0001 -0.0457 16 F :fyzz -0.0000 -0.0009 0.0013 -0.0332 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy 0.0486 -0.1213 -1.1911 0.0211 0.0247 -0.0024 2 B :dxy -1.0236 0.1315 0.6093 -0.1360 0.0150 0.0519 3 B :fxyz -0.0154 -0.8562 0.0812 -0.5439 0.1024 0.0824 4 F :dxy -0.0033 0.0043 0.0009 -0.0065 -0.0484 1.1626 5 F :dxy -0.0166 -0.3725 0.0358 0.9596 0.0022 -0.6028 6 F :fxyz 0.0006 0.0098 0.0063 0.0051 1.0035 0.0502 Total CPU time used in SIRIUS : 0.43 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:44:42 2019 Host name : nazare072.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -124.4788263915547759 Iter. 1: Coupled cluster CC2 energy : -124.4784226861246452 Iter. 2: Coupled cluster CC2 energy : -124.4840862824858760 Iter. 3: Coupled cluster CC2 energy : -124.4868024068474455 Iter. 4: Coupled cluster CC2 energy : -124.4868698995423983 Iter. 5: Coupled cluster CC2 energy : -124.4868761885681891 Iter. 6: Coupled cluster CC2 energy : -124.4869095966040220 Iter. 7: Coupled cluster CC2 energy : -124.4869135349182443 Iter. 8: Coupled cluster CC2 energy : -124.4869113838383043 Iter. 9: Coupled cluster CC2 energy : -124.4869113136883811 Iter. 10: Coupled cluster CC2 energy : -124.4869113497835826 Iter. 11: Coupled cluster CC2 energy : -124.4869113210258860 Iter. 12: Coupled cluster CC2 energy : -124.4869113173966753 CC2 energy converged to within 0.10D-07 is -124.486911317397 Final 2-norm of the CC vector function: 2.49879098D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1214831647 Total MP2 energy: -124.4788263916 Total CC2 energy: -124.4869113174 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.151 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3306166444 8.9965365359 2 0.3379120616 9.1950549379 3 0.3810476753 10.3688346950 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.156294673035319 @@ 1 2 -124.148999255778364 @@ 1 3 -124.105863642094079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9446 % Double Excitation Contribution : 7.0554 % ||T1||/||T2|| : 3.6295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.654687 | | 3 3 | 1 1 | 151 | | 0.654676 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 4 | 136 84 | 9264 | 0.055481 | | 3 1 3 1 | 1 3 1 4 | 151 84 | 11409 | -0.055480 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.090015 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.090012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.192816 Printed all double excitations greater than 0.053124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5227 % Double Excitation Contribution : 7.4773 % ||T1||/||T2|| : 3.5176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | -0.504767 | | 2 2 | 1 1 | 136 | | 0.539623 | | 3 3 | 1 1 | 151 | | 0.539701 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.075881 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.127230 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.075891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.192377 Printed all double excitations greater than 0.054689 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3739 % Double Excitation Contribution : 5.6261 % ||T1||/||T2|| : 4.0956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.686052 | | 1 1 | 2 5 | 110 | | 0.347861 | | 2 2 | 1 1 | 136 | | 0.391921 | | 3 3 | 1 1 | 151 | | 0.391940 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.057857 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.097018 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.057859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.194292 Printed all double excitations greater than 0.047439 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.151 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3012168105 8.1965263614 2 0.3156128822 8.5882633998 3 0.3243923383 8.8271645536 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.185694506880822 @@ 1 2 -124.171298435174464 @@ 1 3 -124.162518979048087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2592 % Double Excitation Contribution (+/-): 0.2498 % / 0.4910 % ||T1||/||T2|| : 11.5754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.865737 | | 1 1 | 3 5 | 111 | | -0.405256 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.019711 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.017307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.199258 Printed all double excitations greater than 0.017214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5791 % Double Excitation Contribution (+/-): 1.2156 % / 1.2053 % ||T1||/||T2|| : 6.3488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.652504 | | 3 3 | 1 1 | 151 | | 0.652666 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.066236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9253 Printed all single excitations greater than 0.197564 Printed all double excitations greater than 0.031118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3120 % Double Excitation Contribution (+/-): 0.7694 % / 1.9186 % ||T1||/||T2|| : 6.0168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.668911 | | 3 3 | 1 1 | 151 | | 0.668451 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.076129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.197294 Printed all double excitations greater than 0.032790 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2234736180 6.0810264813 2 0.4457854896 12.1304402321 3 0.4576172486 12.4523987718 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.263437699356686 @@ 2 2 -124.041125827818718 @@ 2 3 -124.029294068831632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6885 % Double Excitation Contribution : 3.3115 % ||T1||/||T2|| : 5.4035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.936448 | | 2 1 | 2 5 | 62 | | 0.233301 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.036645 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.046338 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.039842 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.045933 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.052375 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.044756 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.044756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196661 Printed all double excitations greater than 0.036395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5751 % Double Excitation Contribution : 6.4249 % ||T1||/||T2|| : 3.8164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.731176 | | 2 1 | 2 4 | 47 | | 0.218047 | | 2 1 | 1 5 | 61 | | 0.268484 | | 2 1 | 2 5 | 62 | | -0.509202 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.056469 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.067403 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.062908 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.069400 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.063136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.193468 Printed all double excitations greater than 0.050695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2362 % Double Excitation Contribution : 4.7638 % ||T1||/||T2|| : 4.4712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.431669 | | 2 1 | 1 4 | 46 | | 0.439048 | | 2 1 | 2 5 | 62 | | 0.728125 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.049608 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.048173 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.080318 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.054271 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.044340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.195178 Printed all double excitations greater than 0.043652 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1144813904 3.1151970997 2 0.4124891554 11.2244008895 3 0.4443743191 12.0920403296 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.372429926972131 @@ 2 2 -124.074422162014628 @@ 2 3 -124.042536998312158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6480 % Double Excitation Contribution (+/-): 0.0827 % / 0.2693 % ||T1||/||T2|| : 16.8251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.928578 | | 2 1 | 2 5 | 62 | | 0.355242 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.011908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199648 Printed all double excitations greater than 0.011866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7413 % Double Excitation Contribution (+/-): 0.6856 % / 1.5731 % ||T1||/||T2|| : 6.5783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.877644 | | 2 1 | 2 4 | 47 | | 0.277904 | | 2 1 | 2 5 | 62 | | 0.296324 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.033195 | | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.043970 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.040956 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.044289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197728 Printed all double excitations greater than 0.030058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0269 % Double Excitation Contribution (+/-): 0.2312 % / 0.7420 % ||T1||/||T2|| : 10.0876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.270295 | | 2 1 | 1 4 | 46 | | -0.257187 | | 2 1 | 1 5 | 61 | | -0.316274 | | 2 1 | 2 5 | 62 | | 0.851577 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.023628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019730 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2234736180 6.0810264813 2 0.4457854896 12.1304402321 3 0.4576172486 12.4523987718 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.263437699356686 @@ 3 2 -124.041125827818703 @@ 3 3 -124.029294068831618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6885 % Double Excitation Contribution : 3.3115 % ||T1||/||T2|| : 5.4035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.936448 | | 3 1 | 2 5 | 62 | | 0.233301 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.036645 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.039842 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.046338 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.045933 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.052375 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.044756 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.044756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196661 Printed all double excitations greater than 0.036395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5751 % Double Excitation Contribution : 6.4249 % ||T1||/||T2|| : 3.8164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.731176 | | 3 1 | 2 4 | 47 | | 0.218047 | | 3 1 | 1 5 | 61 | | 0.268484 | | 3 1 | 2 5 | 62 | | -0.509202 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.056469 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.062908 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.067403 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.069400 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.063136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.193468 Printed all double excitations greater than 0.050695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2362 % Double Excitation Contribution : 4.7638 % ||T1||/||T2|| : 4.4712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.431669 | | 3 1 | 1 4 | 46 | | 0.439048 | | 3 1 | 2 5 | 62 | | 0.728125 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.048173 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.049608 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.080318 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.044340 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.054271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.195178 Printed all double excitations greater than 0.043652 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1144813904 3.1151970997 2 0.4124891554 11.2244008895 3 0.4443743191 12.0920403296 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.372429926972131 @@ 3 2 -124.074422162014628 @@ 3 3 -124.042536998312130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6480 % Double Excitation Contribution (+/-): 0.0827 % / 0.2693 % ||T1||/||T2|| : 16.8251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.928578 | | 3 1 | 2 5 | 62 | | 0.355242 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.011908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199648 Printed all double excitations greater than 0.011866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7413 % Double Excitation Contribution (+/-): 0.6856 % / 1.5731 % ||T1||/||T2|| : 6.5783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.877644 | | 3 1 | 2 4 | 47 | | 0.277904 | | 3 1 | 2 5 | 62 | | 0.296324 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.033195 | | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.044289 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.043970 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.040956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197728 Printed all double excitations greater than 0.030058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0269 % Double Excitation Contribution (+/-): 0.2312 % / 0.7420 % ||T1||/||T2|| : 10.0876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.270295 | | 3 1 | 1 4 | 46 | | -0.257187 | | 3 1 | 1 5 | 61 | | -0.316274 | | 3 1 | 2 5 | 62 | | 0.851577 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.023628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019730 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3306172110 8.9965519549 2 0.3315686787 9.0224427071 3 0.6028247422 16.4036956722 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.156294106396871 @@ 4 2 -124.155342638733345 @@ 4 3 -123.884086575163323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3774 % Double Excitation Contribution : 8.6226 % ||T1||/||T2|| : 3.2554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.649161 | | 3 2 | 1 1 | 31 | | 0.649116 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.085546 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.085552 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.092957 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.092951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.191183 Printed all double excitations greater than 0.058728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0050 % Double Excitation Contribution : 7.9950 % ||T1||/||T2|| : 3.3923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.651391 | | 3 2 | 1 1 | 31 | | -0.651308 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.082194 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.082204 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.082205 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.082193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.191838 Printed all double excitations greater than 0.056551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2553 % Double Excitation Contribution : 8.7447 % ||T1||/||T2|| : 3.2304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.646589 | | 3 2 | 2 1 | 32 | | 0.646625 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.090750 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.090756 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.082630 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.082625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9308 Printed all single excitations greater than 0.191055 Printed all double excitations greater than 0.059143 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3243912518 8.8271349875 2 0.3309856524 9.0065777560 3 0.6037118434 16.4278349242 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.162520065581660 @@ 4 2 -124.155925664976976 @@ 4 3 -123.883199473947727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3119 % Double Excitation Contribution (+/-): 0.7694 % / 1.9186 % ||T1||/||T2|| : 6.0168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.668654 | | 3 2 | 1 1 | 31 | | 0.668713 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.036159 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.036156 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.039971 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.039974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.197294 Printed all double excitations greater than 0.032791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0700 % Double Excitation Contribution (+/-): 0.7967 % / 2.1333 % ||T1||/||T2|| : 5.7558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.669296 | | 3 2 | 1 1 | 31 | | -0.669289 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.038375 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.038375 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.046023 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.046022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.197048 Printed all double excitations greater than 0.034235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7412 % Double Excitation Contribution (+/-): 1.0192 % / 2.2396 % ||T1||/||T2|| : 5.4485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.667487 | | 3 2 | 2 1 | 32 | | 0.667120 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.036349 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.046257 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.046229 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.042035 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.036370 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.042061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.196714 Printed all double excitations greater than 0.036104 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -124.4869113173966753 Iter. 1: Coupled cluster CCSD energy : -124.4789612926958711 Iter. 2: Coupled cluster CCSD energy : -124.4875448155808897 Iter. 3: Coupled cluster CCSD energy : -124.4914651440321904 Iter. 4: Coupled cluster CCSD energy : -124.4908424822558857 Iter. 5: Coupled cluster CCSD energy : -124.4909133540505763 Iter. 6: Coupled cluster CCSD energy : -124.4908494351954147 Iter. 7: Coupled cluster CCSD energy : -124.4908370098420960 Iter. 8: Coupled cluster CCSD energy : -124.4908343805155795 Iter. 9: Coupled cluster CCSD energy : -124.4908345985799940 Iter. 10: Coupled cluster CCSD energy : -124.4908338370931347 Iter. 11: Coupled cluster CCSD energy : -124.4908338845460065 Iter. 12: Coupled cluster CCSD energy : -124.4908338210300940 Iter. 13: Coupled cluster CCSD energy : -124.4908338246114710 CCSD energy converged to within 0.10D-07 is -124.490833824611 Final 2-norm of the CC vector function: 6.65928983D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1214831647 Total RSTAR energy: -124.4869113174 Total CCSD energy: -124.4908338246 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3454728541 9.4007945680 2 0.3580649465 9.7434428300 3 0.4010957860 10.9143715384 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.145360970474300 @@ 1 2 -124.132768878161059 @@ 1 3 -124.089738038589928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0287 % Double Excitation Contribution : 9.9713 % ||T1||/||T2|| : 3.0048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.642281 | | 3 3 | 1 1 | 151 | | 0.642281 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.101936 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.075606 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.101936 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.075606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9259 Printed all single excitations greater than 0.189767 Printed all double excitations greater than 0.063155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4487 % Double Excitation Contribution : 5.5513 % ||T1||/||T2|| : 4.1248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | -0.773681 | | 1 1 | 2 5 | 110 | | -0.215380 | | 2 2 | 1 1 | 136 | | 0.343710 | | 3 3 | 1 1 | 151 | | 0.343710 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.056192 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.066614 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.048061 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.048061 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.048181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.194369 Printed all double excitations greater than 0.047122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1522 % Double Excitation Contribution : 12.8478 % ||T1||/||T2|| : 2.6045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.222775 | | 1 1 | 2 5 | 110 | | 0.521540 | | 2 2 | 1 1 | 136 | | 0.492343 | | 3 3 | 1 1 | 151 | | 0.492343 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.128754 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.134600 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.128754 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.134600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.186711 Printed all double excitations greater than 0.071688 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3086049675 8.3975683406 2 0.3287465912 8.9456498012 3 0.3407352739 9.2718784521 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.182228857079309 @@ 1 2 -124.162087233399347 @@ 1 3 -124.150098550705479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0284 % Double Excitation Contribution (+/-): 0.1995 % / 0.7721 % ||T1||/||T2|| : 10.0958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.887548 | | 1 1 | 3 5 | 111 | | -0.417402 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.025428 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.028395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.019714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7710 % Double Excitation Contribution (+/-): 0.8898 % / 1.3393 % ||T1||/||T2|| : 6.6229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.664089 | | 3 3 | 1 1 | 151 | | 0.664090 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.041921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.197758 Printed all double excitations greater than 0.029860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6505 % Double Excitation Contribution (+/-): 0.6334 % / 1.7161 % ||T1||/||T2|| : 6.4468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.668437 | | 3 3 | 1 1 | 151 | | 0.668437 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.050440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.197637 Printed all double excitations greater than 0.030656 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2250466796 6.1238316645 2 0.4482158540 12.1965738134 3 0.4624177703 12.5830276136 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.265787144985140 @@ 2 2 -124.042617970567179 @@ 2 3 -124.028416054294652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4450 % Double Excitation Contribution : 5.5550 % ||T1||/||T2|| : 4.1233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.925332 | | 2 1 | 2 5 | 62 | | 0.239165 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.087386 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.097310 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.048209 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.063879 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.063879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194366 Printed all double excitations greater than 0.047138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1700 % Double Excitation Contribution : 10.8300 % ||T1||/||T2|| : 2.8694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.499155 | | 2 1 | 1 5 | 61 | | 0.266844 | | 2 1 | 2 5 | 62 | | -0.730567 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.082673 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.198463 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.072154 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.075077 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.091930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.188860 Printed all double excitations greater than 0.065818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1814 % Double Excitation Contribution : 9.8186 % ||T1||/||T2|| : 3.0306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.408549 | | 2 1 | 1 4 | 46 | | 0.679511 | | 2 1 | 2 5 | 62 | | 0.463193 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.089433 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.118832 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.078753 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.085380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.189928 Printed all double excitations greater than 0.062669 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1217590146 3.3132313275 2 0.4222140433 11.4890285517 3 0.4499126046 12.2427447453 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.369074810002942 @@ 2 2 -124.068619781289399 @@ 2 3 -124.040921219987325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4609 % Double Excitation Contribution (+/-): 0.0781 % / 0.4611 % ||T1||/||T2|| : 13.5824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.927585 | | 2 1 | 2 5 | 62 | | 0.355235 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.022423 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.024001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199460 Printed all double excitations greater than 0.014685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6343 % Double Excitation Contribution (+/-): 0.5183 % / 1.8474 % ||T1||/||T2|| : 6.4242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.871667 | | 2 1 | 2 4 | 47 | | 0.284765 | | 2 1 | 2 5 | 62 | | 0.286634 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 12 4 4 | 46 93 | (+) 9982 | 0.031244 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.033388 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.043045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.197620 Printed all double excitations greater than 0.030762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4759 % Double Excitation Contribution (+/-): 0.1772 % / 1.3468 % ||T1||/||T2|| : 8.0383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.220385 | | 2 1 | 1 4 | 46 | | -0.262687 | | 2 1 | 1 5 | 61 | | -0.315281 | | 2 1 | 2 5 | 62 | | 0.861941 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027742 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.038389 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.026593 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.035746 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.030633 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.025260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024691 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2250466796 6.1238316645 2 0.4482158540 12.1965738134 3 0.4624177703 12.5830276136 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.265787144985126 @@ 3 2 -124.042617970567179 @@ 3 3 -124.028416054294667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4450 % Double Excitation Contribution : 5.5550 % ||T1||/||T2|| : 4.1233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.925332 | | 3 1 | 2 5 | 62 | | 0.239165 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.087386 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.097310 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.048209 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063879 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.063879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194366 Printed all double excitations greater than 0.047138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1700 % Double Excitation Contribution : 10.8300 % ||T1||/||T2|| : 2.8694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.499155 | | 3 1 | 1 5 | 61 | | 0.266844 | | 3 1 | 2 5 | 62 | | -0.730567 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.082673 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.198463 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.072154 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.091930 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.075077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.188860 Printed all double excitations greater than 0.065818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1814 % Double Excitation Contribution : 9.8186 % ||T1||/||T2|| : 3.0306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.408549 | | 3 1 | 1 4 | 46 | | 0.679511 | | 3 1 | 2 5 | 62 | | 0.463193 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.089433 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.118832 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.085380 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.078753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.189928 Printed all double excitations greater than 0.062669 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1217590146 3.3132313275 2 0.4222140433 11.4890285517 3 0.4499126046 12.2427447453 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.369074810002942 @@ 3 2 -124.068619781289399 @@ 3 3 -124.040921219987339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4609 % Double Excitation Contribution (+/-): 0.0781 % / 0.4611 % ||T1||/||T2|| : 13.5824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.927585 | | 3 1 | 2 5 | 62 | | 0.355235 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.022423 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.024001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199460 Printed all double excitations greater than 0.014685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6343 % Double Excitation Contribution (+/-): 0.5183 % / 1.8474 % ||T1||/||T2|| : 6.4242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.871667 | | 3 1 | 2 4 | 47 | | 0.284765 | | 3 1 | 2 5 | 62 | | 0.286634 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 12 4 4 | 46 93 | (+) 9982 | 0.031244 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.033388 | | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.043045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.197620 Printed all double excitations greater than 0.030762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4759 % Double Excitation Contribution (+/-): 0.1772 % / 1.3468 % ||T1||/||T2|| : 8.0383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.220385 | | 3 1 | 1 4 | 46 | | -0.262687 | | 3 1 | 1 5 | 61 | | -0.315281 | | 3 1 | 2 5 | 62 | | 0.861941 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027742 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.038389 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.025260 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.026593 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.035746 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.030633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024691 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3454734171 9.4008098866 2 0.3505431860 9.5387653175 3 0.4267358222 11.6120724147 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.145360407527363 @@ 4 2 -124.140290638570988 @@ 4 3 -124.064098002386942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4710 % Double Excitation Contribution : 12.5290 % ||T1||/||T2|| : 2.6422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.633095 | | 3 2 | 1 1 | 31 | | 0.633095 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.200993 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.074529 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.074529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9236 Printed all single excitations greater than 0.187052 Printed all double excitations greater than 0.070793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0607 % Double Excitation Contribution : 6.9393 % ||T1||/||T2|| : 3.6621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.654301 | | 3 2 | 1 1 | 31 | | -0.654301 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.057015 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.057015 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.057015 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.057015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.192936 Printed all double excitations greater than 0.052685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.6175 % Double Excitation Contribution : 86.3825 % ||T1||/||T2|| : 0.3970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.159379 | | 3 2 | 1 1 | 31 | | 0.159379 | | 4 1 | 1 5 | 25 | | 0.279823 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.814674 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.289972 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.289972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.073804 Printed all double excitations greater than 0.185884 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3407349269 9.2718690104 2 0.3435683071 9.3489692061 3 0.4102117719 11.1624301316 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.150098897683947 @@ 4 2 -124.147265517537804 @@ 4 3 -124.080622052749632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6504 % Double Excitation Contribution (+/-): 0.6334 % / 1.7162 % ||T1||/||T2|| : 6.4468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.668437 | | 3 2 | 1 1 | 31 | | 0.668437 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | 0.008260 | | 4 2 2 1 | 2 1 1 5 | 77 61 | (-) 6557 | 0.006911 | | 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.011396 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.014617 | | 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.006366 | | 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | 0.006559 | | 1 2 3 1 | 7 1 1 3 | 88 31 | (-) 3328 | 0.006860 | | 1 2 3 1 | 25 1 1 3 | 106 31 | (-) 3346 | -0.007192 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.015271 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.006675 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.015271 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.006675 | | 3 1 1 2 | 1 4 3 1 | 31 79 | (-) 8455 | 0.007192 | | 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | -0.008260 | | 3 1 1 2 | 1 8 5 1 | 61 83 | (-) 8917 | -0.006911 | | 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.006366 | | 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | 0.011396 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | 0.014617 | | 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | 0.006559 | | 3 1 1 2 | 1 19 3 1 | 31 94 | (-) 10075 | 0.006860 | | 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | -0.007683 | | 4 1 1 1 | 1 3 5 4 | 25 84 | (-) 16669 | 0.008666 | | 4 1 1 1 | 3 3 5 4 | 27 84 | (-) 16671 | -0.006929 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | 0.009510 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.026919 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.026437 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.028290 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | -0.025584 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.010155 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.007195 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.012431 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | 0.008051 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.011086 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.022616 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | 0.006719 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.010301 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.014156 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.012102 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.015192 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.009659 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.010362 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (+) 16889 | 0.006236 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.011693 | | 4 1 1 1 | 6 7 1 4 | 6 88 | (+) 16890 | 0.008764 | | 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | -0.006668 | | 4 1 1 1 | 3 7 2 4 | 9 88 | (-) 16893 | 0.008479 | | 4 1 1 1 | 2 18 2 5 | 8 126 | (+) 19172 | 0.006887 | | 4 1 1 1 | 2 18 2 5 | 8 126 | (-) 19172 | -0.009742 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.015166 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.021148 | | 4 1 1 1 | 1 18 3 5 | 13 126 | (+) 19177 | -0.010918 | | 4 1 1 1 | 1 18 3 5 | 13 126 | (-) 19177 | 0.013922 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.022616 | | 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | 0.006719 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.014156 | | 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.015192 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.027824 | | 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | 0.007252 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.017402 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.020731 | | 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | -0.006429 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.009659 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.010362 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (+) 19364 | 0.006236 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.011693 | | 4 1 1 1 | 3 21 4 5 | 21 129 | (+) 19365 | 0.008764 | | 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | -0.006668 | | 4 1 1 1 | 6 21 4 5 | 24 129 | (-) 19368 | 0.008479 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.007858 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.012102 | | 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | -0.007683 | | 3 1 2 1 | 9 6 1 4 | 39 87 | (-) 16863 | 0.008651 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.007858 | | 3 1 2 1 | 10 17 1 5 | 40 125 | (-) 19144 | 0.008666 | | 3 1 2 1 | 12 17 1 5 | 42 125 | (-) 19146 | -0.006929 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | 0.009510 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.026919 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.026437 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | 0.028290 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.025584 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.010155 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.007195 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.012431 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | 0.008051 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.011086 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.010301 | | 2 1 3 1 | 8 3 1 4 | 53 84 | (+) 16697 | 0.006887 | | 2 1 3 1 | 8 3 1 4 | 53 84 | (-) 16697 | -0.009742 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.015166 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.021148 | | 2 1 3 1 | 13 3 1 4 | 58 84 | (+) 16702 | -0.010918 | | 2 1 3 1 | 13 3 1 4 | 58 84 | (-) 16702 | 0.013922 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.027824 | | 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | 0.007252 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.017402 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.020731 | | 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | -0.006429 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.007155 | | 2 1 3 1 | 9 20 1 5 | 54 128 | (-) 19338 | 0.008651 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.007155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.197636 Printed all double excitations greater than 0.006131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2479 % Double Excitation Contribution (+/-): 0.6815 % / 4.0707 % ||T1||/||T2|| : 4.4770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.661855 | | 3 2 | 1 1 | 31 | | -0.661855 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.127432 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.048953 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.048953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.195190 Printed all double excitations greater than 0.043599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.6002 % Double Excitation Contribution (+/-): 1.5627 % / 70.8371 % ||T1||/||T2|| : 0.6174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.356931 | | 3 2 | 1 1 | 31 | | -0.356931 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.728042 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.274000 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.274000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.105072 Printed all double excitations greater than 0.170176 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -124.4908338246114710 Iter. 1: Coupled cluster CC3 energy : -124.5051991342496223 Iter. 2: Coupled cluster CC3 energy : -124.5044713665379419 Iter. 3: Coupled cluster CC3 energy : -124.5052607592500635 Iter. 4: Coupled cluster CC3 energy : -124.5055649581703392 Iter. 5: Coupled cluster CC3 energy : -124.5055385756878792 Iter. 6: Coupled cluster CC3 energy : -124.5055255425864260 Iter. 7: Coupled cluster CC3 energy : -124.5055298244368771 Iter. 8: Coupled cluster CC3 energy : -124.5055287181132542 Iter. 9: Coupled cluster CC3 energy : -124.5055287398610062 Iter. 10: Coupled cluster CC3 energy : -124.5055287386800273 CC3 energy converged to within 0.10D-07 is -124.505528738680 Final 2-norm of the CC vector function: 2.13002392D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1214831647 Total RSTAR energy: -124.4908338246 Total CC3 energy: -124.5055287387 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.401096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3332201890 9.0673825883 2 0.3447930496 9.3822961451 3 0.3866382012 10.5209606436 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.172308549722061 @@ 1 2 -124.160735689099454 @@ 1 3 -124.118890537461269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5893 % Double Excitation Contribution : 16.4107 % ||T1||/||T2|| : 2.2569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.615588 | | 3 3 | 1 1 | 151 | | 0.615588 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.097714 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.097714 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.137395 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.098926 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.137395 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.098926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9134 Printed all single excitations greater than 0.182854 Printed all double excitations greater than 0.081020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5500 % Double Excitation Contribution : 9.4500 % ||T1||/||T2|| : 3.0955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | -0.735878 | | 2 2 | 1 1 | 136 | | 0.371721 | | 3 3 | 1 1 | 151 | | 0.371721 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.066386 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.076551 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.076551 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.062114 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.107713 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.062114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9238 Printed all single excitations greater than 0.190316 Printed all double excitations greater than 0.061482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9741 % Double Excitation Contribution : 20.0259 % ||T1||/||T2|| : 1.9984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.385102 | | 1 1 | 2 5 | 110 | | 0.545419 | | 2 2 | 1 1 | 136 | | 0.386351 | | 3 3 | 1 1 | 151 | | 0.386351 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.116051 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.177205 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.163898 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.177205 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.163898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.178857 Printed all double excitations greater than 0.089501 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= 0.386638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333328 9.070307 2 0.344947 9.386472 3 0.386747 10.523909 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= 0.386747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333328 9.070303 2 0.344946 9.386453 3 0.386746 10.523899 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.118782539105808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6370 % Double Excitation Contribution : 16.3630 % ||T1||/||T2|| : 2.2608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.615774 | | 3 3 | 1 1 | 151 | | 0.615774 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.097369 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.097369 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.137258 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.098860 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.137258 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.098860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9135 Printed all single excitations greater than 0.182907 Printed all double excitations greater than 0.080902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5964 % Double Excitation Contribution : 9.4036 % ||T1||/||T2|| : 3.1039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | -0.736159 | | 2 2 | 1 1 | 136 | | 0.371673 | | 3 3 | 1 1 | 151 | | 0.371673 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.066410 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.076302 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.076302 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.061793 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.107000 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.061793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9238 Printed all single excitations greater than 0.190364 Printed all double excitations greater than 0.061331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0227 % Double Excitation Contribution : 19.9773 % ||T1||/||T2|| : 2.0014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.383686 | | 1 1 | 2 5 | 110 | | 0.545176 | | 2 2 | 1 1 | 136 | | 0.387466 | | 3 3 | 1 1 | 151 | | 0.387466 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.115578 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.176957 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.163776 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.176957 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.163776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.178911 Printed all double excitations greater than 0.089392 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= 0.344946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333641 9.078829 2 0.345370 9.398001 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= 0.345370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333640 9.078815 2 0.345368 9.397931 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.160161122068700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8290 % Double Excitation Contribution : 16.1710 % ||T1||/||T2|| : 2.2768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.616566 | | 3 3 | 1 1 | 151 | | 0.616566 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.096479 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.096479 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.136085 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.098101 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.136085 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.098101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9139 Printed all single excitations greater than 0.183116 Printed all double excitations greater than 0.080426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7231 % Double Excitation Contribution : 9.2769 % ||T1||/||T2|| : 3.1272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | -0.736739 | | 2 2 | 1 1 | 136 | | 0.371637 | | 3 3 | 1 1 | 151 | | 0.371637 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.066477 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.075578 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.075578 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.060928 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.105094 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.060928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9238 Printed all single excitations greater than 0.190497 Printed all double excitations greater than 0.060916 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.333640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333719 9.080948 Converged root to diff. -0.000078 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.171810048055619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8611 % Double Excitation Contribution : 16.1389 % ||T1||/||T2|| : 2.2795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.616692 | | 3 3 | 1 1 | 151 | | 0.616692 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.096225 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.096225 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.136013 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.098063 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.136013 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.098063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9140 Printed all single excitations greater than 0.183151 Printed all double excitations greater than 0.080347 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.340735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3023352957 8.2269618912 2 0.3223156681 8.7706554812 3 0.3322726703 9.0415992936 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.203193442993083 @@ 1 2 -124.183213070593183 @@ 1 3 -124.173256068393670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6444 % Double Excitation Contribution (+/-): 0.2965 % / 1.0591 % ||T1||/||T2|| : 8.5305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.893122 | | 1 1 | 3 5 | 111 | | -0.407548 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.026849 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.030161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198640 Printed all double excitations greater than 0.023286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0396 % Double Excitation Contribution (+/-): 1.8774 % / 2.0829 % ||T1||/||T2|| : 4.9244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.656005 | | 3 3 | 1 1 | 151 | | 0.656005 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.077935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9310 Printed all single excitations greater than 0.196000 Printed all double excitations greater than 0.039801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7781 % Double Excitation Contribution (+/-): 1.0917 % / 3.1302 % ||T1||/||T2|| : 4.7630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.659618 | | 3 3 | 1 1 | 151 | | 0.659618 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.088034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.195733 Printed all double excitations greater than 0.041095 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= 0.332273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.302377 8.228085 2 0.322342 8.771362 3 0.332306 9.042515 Converged root to diff. -0.000034 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.173222416374244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6454 % Double Excitation Contribution (+/-): 0.2962 % / 1.0583 % ||T1||/||T2|| : 8.5337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.893114 | | 1 1 | 3 5 | 111 | | -0.407558 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.026845 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.030158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198641 Printed all double excitations greater than 0.023277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0489 % Double Excitation Contribution (+/-): 1.8711 % / 2.0800 % ||T1||/||T2|| : 4.9304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.656035 | | 3 3 | 1 1 | 151 | | 0.656035 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.077708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9310 Printed all single excitations greater than 0.196009 Printed all double excitations greater than 0.039755 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7879 % Double Excitation Contribution (+/-): 1.0894 % / 3.1227 % ||T1||/||T2|| : 4.7688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.659661 | | 3 3 | 1 1 | 151 | | 0.659661 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.087805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.195743 Printed all double excitations greater than 0.041047 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= 0.322342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.302409 8.228979 2 0.322374 8.772248 Converged root to diff. -0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.183154542799500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6455 % Double Excitation Contribution (+/-): 0.2962 % / 1.0583 % ||T1||/||T2|| : 8.5338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.893109 | | 1 1 | 3 5 | 111 | | -0.407555 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.026845 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.030158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198641 Printed all double excitations greater than 0.023277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0600 % Double Excitation Contribution (+/-): 1.8636 % / 2.0764 % ||T1||/||T2|| : 4.9377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.656080 | | 3 3 | 1 1 | 151 | | 0.656080 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.077445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9311 Printed all single excitations greater than 0.196020 Printed all double excitations greater than 0.039699 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.302409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.302531 8.232286 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.302531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.302531 8.232276 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.202998153471526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6517 % Double Excitation Contribution (+/-): 0.2944 % / 1.0538 % ||T1||/||T2|| : 8.5539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.893071 | | 1 1 | 3 5 | 111 | | -0.407689 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.026827 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.030138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198647 Printed all double excitations greater than 0.023223 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.462418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2225837473 6.0568118680 2 0.4317878732 11.7495457149 3 0.4537294925 12.3466075491 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.282944991332130 @@ 2 2 -124.073740865478257 @@ 2 3 -124.051799246132020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3962 % Double Excitation Contribution : 6.6038 % ||T1||/||T2|| : 3.7607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.922829 | | 2 1 | 2 5 | 62 | | 0.229565 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.052570 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.095092 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.103458 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065838 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.193283 Printed all double excitations greater than 0.051396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.8975 % Double Excitation Contribution : 23.1025 % ||T1||/||T2|| : 1.8244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.650765 | | 2 1 | 2 4 | 47 | | 0.193392 | | 2 1 | 1 5 | 61 | | 0.200995 | | 2 1 | 2 5 | 62 | | -0.498529 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.114618 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.151424 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.151989 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.251463 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.119764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.175382 Printed all double excitations greater than 0.096130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8604 % Double Excitation Contribution : 15.1396 % ||T1||/||T2|| : 2.3675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.287373 | | 2 1 | 1 4 | 46 | | 0.437994 | | 2 1 | 2 5 | 62 | | 0.717705 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.224422 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.101839 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.081952 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.117569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.184239 Printed all double excitations greater than 0.077819 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= 0.453729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222611 6.057560 2 0.431907 11.752797 3 0.453774 12.347829 Converged root to diff. -0.000045 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.051754342507138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4002 % Double Excitation Contribution : 6.5998 % ||T1||/||T2|| : 3.7619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.922834 | | 2 1 | 2 5 | 62 | | 0.229601 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.052491 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.095078 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.103453 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065831 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.193288 Printed all double excitations greater than 0.051380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9973 % Double Excitation Contribution : 23.0027 % ||T1||/||T2|| : 1.8296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.650604 | | 2 1 | 2 4 | 47 | | 0.193357 | | 2 1 | 1 5 | 61 | | 0.201546 | | 2 1 | 2 5 | 62 | | -0.499563 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.114552 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.151724 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.151267 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.250486 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.119342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.175496 Printed all double excitations greater than 0.095922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8763 % Double Excitation Contribution : 15.1237 % ||T1||/||T2|| : 2.3690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.287741 | | 2 1 | 1 4 | 46 | | 0.439291 | | 2 1 | 2 5 | 62 | | 0.716910 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.224038 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.101789 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.081900 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.117534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.184257 Printed all double excitations greater than 0.077778 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= 0.431907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222678 6.059380 2 0.432194 11.760592 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= 0.432194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222677 6.059359 2 0.432190 11.760498 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.073338359347758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4121 % Double Excitation Contribution : 6.5879 % ||T1||/||T2|| : 3.7655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.922859 | | 2 1 | 2 5 | 62 | | 0.229717 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.052274 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.095012 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.103415 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065813 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.193300 Printed all double excitations greater than 0.051334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.2443 % Double Excitation Contribution : 22.7557 % ||T1||/||T2|| : 1.8424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.650134 | | 2 1 | 2 4 | 47 | | 0.193288 | | 2 1 | 1 5 | 61 | | 0.202787 | | 2 1 | 2 5 | 62 | | -0.502043 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.114862 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.152394 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.149466 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.248017 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.117933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.175777 Printed all double excitations greater than 0.095406 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223258 6.075166 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223257 6.075132 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.282271724725916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5108 % Double Excitation Contribution : 6.4892 % ||T1||/||T2|| : 3.7961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.923055 | | 2 1 | 2 5 | 62 | | 0.230707 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.094483 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.103098 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065658 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.193402 Printed all double excitations greater than 0.050948 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.449913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1225578582 3.3349689672 2 0.4097922082 11.1510132231 3 0.4388541004 11.9418275388 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.382970880488656 @@ 2 2 -124.095736530499195 @@ 2 3 -124.066674638253858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2919 % Double Excitation Contribution (+/-): 0.1087 % / 0.5994 % ||T1||/||T2|| : 11.8418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.929542 | | 2 1 | 2 5 | 62 | | 0.348219 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025917 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026557 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.016881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.016829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3892 % Double Excitation Contribution (+/-): 2.1386 % / 6.4722 % ||T1||/||T2|| : 3.2578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.884269 | | 2 1 | 2 4 | 47 | | 0.295178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.103322 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.122758 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.118103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.191195 Printed all double excitations greater than 0.058688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3064 % Double Excitation Contribution (+/-): 2.4371 % / 6.2565 % ||T1||/||T2|| : 3.2408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.291303 | | 2 1 | 2 5 | 62 | | 0.901159 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.129468 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.137311 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.061501 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.149318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.191109 Printed all double excitations greater than 0.058970 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= 0.438854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122571 3.335338 2 0.409947 11.155233 3 0.439044 11.946997 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= 0.439044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122571 3.335334 2 0.409948 11.155243 3 0.439043 11.946959 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.066486043328453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2926 % Double Excitation Contribution (+/-): 0.1085 % / 0.5989 % ||T1||/||T2|| : 11.8471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.929531 | | 2 1 | 2 5 | 62 | | 0.348256 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025911 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026557 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.016851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.016822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5408 % Double Excitation Contribution (+/-): 2.0935 % / 6.3658 % ||T1||/||T2|| : 3.2896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.884711 | | 2 1 | 2 4 | 47 | | 0.295341 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.101588 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.121054 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.116260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.191354 Printed all double excitations greater than 0.058170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7031 % Double Excitation Contribution (+/-): 2.3116 % / 5.9853 % ||T1||/||T2|| : 3.3246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.293190 | | 2 1 | 2 5 | 62 | | 0.903400 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.125784 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.134508 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.060625 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.144695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.191523 Printed all double excitations greater than 0.057609 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= 0.409948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122618 3.336606 2 0.410333 11.165719 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= 0.410333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122618 3.336599 2 0.410334 11.165748 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.095195051700614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2948 % Double Excitation Contribution (+/-): 0.1081 % / 0.5971 % ||T1||/||T2|| : 11.8664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.929505 | | 2 1 | 2 5 | 62 | | 0.348353 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025886 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199294 Printed all double excitations greater than 0.016795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9081 % Double Excitation Contribution (+/-): 1.9842 % / 6.1077 % ||T1||/||T2|| : 3.3702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.885739 | | 2 1 | 2 4 | 47 | | 0.295725 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.097280 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.116797 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.111697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.191737 Printed all double excitations greater than 0.056893 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122986 3.346616 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122986 3.346611 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 -124.382543028407540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3149 % Double Excitation Contribution (+/-): 0.1043 % / 0.5807 % ||T1||/||T2|| : 12.0405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.929238 | | 2 1 | 2 5 | 62 | | 0.349292 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025631 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199314 Printed all double excitations greater than 0.016554 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.462418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2225837473 6.0568118680 2 0.4317878732 11.7495457149 3 0.4537294925 12.3466075491 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.282944991332130 @@ 3 2 -124.073740865478257 @@ 3 3 -124.051799246132020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3962 % Double Excitation Contribution : 6.6038 % ||T1||/||T2|| : 3.7607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.922829 | | 3 1 | 2 5 | 62 | | 0.229565 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.052570 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.095092 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.103458 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065838 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.193283 Printed all double excitations greater than 0.051396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.8975 % Double Excitation Contribution : 23.1025 % ||T1||/||T2|| : 1.8244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.650765 | | 3 1 | 2 4 | 47 | | 0.193392 | | 3 1 | 1 5 | 61 | | 0.200995 | | 3 1 | 2 5 | 62 | | -0.498529 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.114618 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.151424 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.251463 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.151989 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.119764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.175382 Printed all double excitations greater than 0.096130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8604 % Double Excitation Contribution : 15.1396 % ||T1||/||T2|| : 2.3675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.287373 | | 3 1 | 1 4 | 46 | | 0.437994 | | 3 1 | 2 5 | 62 | | 0.717705 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.224422 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.117569 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.101839 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.081952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.184239 Printed all double excitations greater than 0.077819 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= 0.453729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222611 6.057560 2 0.431907 11.752797 3 0.453774 12.347829 Converged root to diff. -0.000045 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.051754342507138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4002 % Double Excitation Contribution : 6.5998 % ||T1||/||T2|| : 3.7619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.922834 | | 3 1 | 2 5 | 62 | | 0.229601 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.052491 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.095078 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.103453 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065831 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.193288 Printed all double excitations greater than 0.051380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9973 % Double Excitation Contribution : 23.0027 % ||T1||/||T2|| : 1.8296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.650604 | | 3 1 | 2 4 | 47 | | 0.193357 | | 3 1 | 1 5 | 61 | | 0.201546 | | 3 1 | 2 5 | 62 | | -0.499563 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.114552 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.151724 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.250486 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.151267 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.119342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.175496 Printed all double excitations greater than 0.095922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8763 % Double Excitation Contribution : 15.1237 % ||T1||/||T2|| : 2.3690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.287741 | | 3 1 | 1 4 | 46 | | 0.439291 | | 3 1 | 2 5 | 62 | | 0.716910 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.224038 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.117534 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.101789 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.081900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.184257 Printed all double excitations greater than 0.077778 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= 0.431907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222678 6.059380 2 0.432194 11.760592 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= 0.432194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222677 6.059359 2 0.432190 11.760498 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.073338359347758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4121 % Double Excitation Contribution : 6.5879 % ||T1||/||T2|| : 3.7655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.922859 | | 3 1 | 2 5 | 62 | | 0.229717 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.052274 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.095012 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.103415 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065813 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.193300 Printed all double excitations greater than 0.051334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.2443 % Double Excitation Contribution : 22.7557 % ||T1||/||T2|| : 1.8424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.650134 | | 3 1 | 2 4 | 47 | | 0.193288 | | 3 1 | 1 5 | 61 | | 0.202787 | | 3 1 | 2 5 | 62 | | -0.502043 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.114862 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.152394 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.248017 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.149466 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.117933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.175777 Printed all double excitations greater than 0.095406 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223258 6.075166 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223257 6.075132 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.282271724725902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5108 % Double Excitation Contribution : 6.4892 % ||T1||/||T2|| : 3.7961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.923055 | | 3 1 | 2 5 | 62 | | 0.230707 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.094483 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.103098 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065658 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.193402 Printed all double excitations greater than 0.050948 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.449913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1225578582 3.3349689672 2 0.4097922082 11.1510132231 3 0.4388541004 11.9418275388 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.382970880488656 @@ 3 2 -124.095736530499195 @@ 3 3 -124.066674638253858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2919 % Double Excitation Contribution (+/-): 0.1087 % / 0.5994 % ||T1||/||T2|| : 11.8418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.929542 | | 3 1 | 2 5 | 62 | | 0.348219 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025917 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026557 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.016881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.016829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3892 % Double Excitation Contribution (+/-): 2.1386 % / 6.4722 % ||T1||/||T2|| : 3.2578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.884269 | | 3 1 | 2 4 | 47 | | 0.295178 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.122758 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.103322 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.118103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.191195 Printed all double excitations greater than 0.058688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3064 % Double Excitation Contribution (+/-): 2.4371 % / 6.2565 % ||T1||/||T2|| : 3.2408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.291303 | | 3 1 | 2 5 | 62 | | 0.901159 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.137311 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.061501 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.129468 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.149318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.191109 Printed all double excitations greater than 0.058970 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= 0.438854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122571 3.335338 2 0.409947 11.155233 3 0.439044 11.946997 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= 0.439044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122571 3.335334 2 0.409948 11.155243 3 0.439043 11.946959 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.066486043328453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2926 % Double Excitation Contribution (+/-): 0.1085 % / 0.5989 % ||T1||/||T2|| : 11.8471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.929531 | | 3 1 | 2 5 | 62 | | 0.348256 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025911 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026557 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.016851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.016822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5408 % Double Excitation Contribution (+/-): 2.0935 % / 6.3658 % ||T1||/||T2|| : 3.2896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.884711 | | 3 1 | 2 4 | 47 | | 0.295341 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.121054 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.101588 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.116260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.191354 Printed all double excitations greater than 0.058170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7031 % Double Excitation Contribution (+/-): 2.3116 % / 5.9853 % ||T1||/||T2|| : 3.3246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.293190 | | 3 1 | 2 5 | 62 | | 0.903400 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.134508 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.060625 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.125784 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.144695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.191523 Printed all double excitations greater than 0.057609 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= 0.409948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122618 3.336606 2 0.410333 11.165719 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= 0.410333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122618 3.336599 2 0.410334 11.165748 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.095195051700600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2948 % Double Excitation Contribution (+/-): 0.1081 % / 0.5971 % ||T1||/||T2|| : 11.8664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.929505 | | 3 1 | 2 5 | 62 | | 0.348353 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025886 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199294 Printed all double excitations greater than 0.016795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9081 % Double Excitation Contribution (+/-): 1.9842 % / 6.1077 % ||T1||/||T2|| : 3.3702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.885739 | | 3 1 | 2 4 | 47 | | 0.295725 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.116797 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.097280 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.111697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.191737 Printed all double excitations greater than 0.056893 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122986 3.346616 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122986 3.346611 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 -124.382543028407525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3149 % Double Excitation Contribution (+/-): 0.1043 % / 0.5807 % ||T1||/||T2|| : 12.0405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.929238 | | 3 1 | 2 5 | 62 | | 0.349292 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025631 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199314 Printed all double excitations greater than 0.016554 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.426736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3330168752 9.0618501401 2 0.3394092201 9.2357946935 3 0.3893816093 10.5956125763 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.172511863456634 @@ 4 2 -124.166119518544775 @@ 4 3 -124.116147129331438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8821 % Double Excitation Contribution : 21.1179 % ||T1||/||T2|| : 1.9327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.597945 | | 3 2 | 1 1 | 31 | | 0.597945 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.268359 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.096568 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.096568 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.092001 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.092001 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.099129 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.099129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9178 Printed all single excitations greater than 0.177631 Printed all double excitations greater than 0.091908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4550 % Double Excitation Contribution : 12.5450 % ||T1||/||T2|| : 2.6403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.631597 | | 3 2 | 1 1 | 31 | | -0.631597 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.076172 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.095065 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.095065 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.095065 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.076172 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.095065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9196 Printed all single excitations greater than 0.187035 Printed all double excitations greater than 0.070838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.2959 % Double Excitation Contribution : 85.7041 % ||T1||/||T2|| : 0.4084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.202368 | | 3 2 | 1 1 | 31 | | 0.202368 | | 4 1 | 1 5 | 25 | | 0.225206 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.811089 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.280778 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.280778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.075620 Printed all double excitations greater than 0.185153 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= 0.389382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333312 9.069885 2 0.339657 9.242532 3 0.389955 10.611227 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= 0.389955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333309 9.069789 2 0.339654 9.242451 3 0.389947 10.610991 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.115581968831663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.1026 % Double Excitation Contribution : 20.8974 % ||T1||/||T2|| : 1.9456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.598849 | | 3 2 | 1 1 | 31 | | 0.598849 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.266709 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.096044 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.096044 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.098327 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.098327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9089 Printed all single excitations greater than 0.177879 Printed all double excitations greater than 0.091427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5977 % Double Excitation Contribution : 12.4023 % ||T1||/||T2|| : 2.6576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.632169 | | 3 2 | 1 1 | 31 | | -0.632169 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.075628 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.094108 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.094108 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.094108 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.075628 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.094108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9199 Printed all single excitations greater than 0.187187 Printed all double excitations greater than 0.070434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.2777 % Double Excitation Contribution : 85.7223 % ||T1||/||T2|| : 0.4081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.201793 | | 3 2 | 1 1 | 31 | | 0.201793 | | 4 1 | 1 5 | 25 | | 0.225986 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.811357 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.281069 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.281069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.075572 Printed all double excitations greater than 0.185173 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= 0.339654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333679 9.079869 2 0.339970 9.251042 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= 0.339970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333677 9.079821 2 0.339968 9.251001 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.165560694706770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3821 % Double Excitation Contribution : 20.6179 % ||T1||/||T2|| : 1.9622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.599999 | | 3 2 | 1 1 | 31 | | 0.599999 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.264581 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.095374 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.095374 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.097322 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.097322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9095 Printed all single excitations greater than 0.178193 Printed all double excitations greater than 0.090814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7771 % Double Excitation Contribution : 12.2229 % ||T1||/||T2|| : 2.6798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.632881 | | 3 2 | 1 1 | 31 | | -0.632881 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.074916 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.092908 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.092908 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.092908 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.074916 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.092908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9202 Printed all single excitations greater than 0.187379 Printed all double excitations greater than 0.069923 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.333677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333722 9.081033 Converged root to diff. -0.000045 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.171806908125816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4038 % Double Excitation Contribution : 20.5962 % ||T1||/||T2|| : 1.9635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.600085 | | 3 2 | 1 1 | 31 | | 0.600085 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.264511 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.095356 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.095356 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.097198 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.097198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9095 Printed all single excitations greater than 0.178218 Printed all double excitations greater than 0.090766 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.410212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3296398816 8.9699574701 2 0.3319271454 9.0321970842 3 0.3655431948 9.9469363196 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.175888857043518 @@ 4 2 -124.173601593244200 @@ 4 3 -124.139985543860533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8679 % Double Excitation Contribution (+/-): 1.4010 % / 10.7310 % ||T1||/||T2|| : 2.6912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.633210 | | 3 2 | 1 1 | 31 | | -0.633210 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.239308 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.090131 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.090131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.187476 Printed all double excitations greater than 0.069662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6867 % Double Excitation Contribution (+/-): 1.1111 % / 3.2022 % ||T1||/||T2|| : 4.7100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.659215 | | 3 2 | 1 1 | 31 | | 0.659215 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.042125 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.042125 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.047817 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.047817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.195639 Printed all double excitations greater than 0.041537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.5345 % Double Excitation Contribution (+/-): 2.4046 % / 43.0609 % ||T1||/||T2|| : 1.0952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.498811 | | 3 2 | 1 1 | 31 | | -0.498811 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.549417 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.203644 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.203644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.147695 Printed all double excitations greater than 0.134856 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= 0.365543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330049 8.981078 2 0.332152 9.038310 3 0.366338 9.968573 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= 0.366338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330050 8.981107 2 0.332158 9.038474 3 0.366327 9.968266 Converged root to diff. 0.000011 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.139201686427199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1751 % Double Excitation Contribution (+/-): 1.3757 % / 10.4493 % ||T1||/||T2|| : 2.7307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.634368 | | 3 2 | 1 1 | 31 | | -0.634368 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.235358 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.088705 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.088705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.187803 Printed all double excitations greater than 0.068775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7461 % Double Excitation Contribution (+/-): 1.0981 % / 3.1558 % ||T1||/||T2|| : 4.7442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.659479 | | 3 2 | 1 1 | 31 | | 0.659479 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.041485 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.041485 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.047199 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.047199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.195700 Printed all double excitations greater than 0.041250 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.9495 % Double Excitation Contribution (+/-): 2.3915 % / 43.6590 % ||T1||/||T2|| : 1.0824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.496191 | | 3 2 | 1 1 | 31 | | -0.496191 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.554109 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.205507 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.205507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.146901 Printed all double excitations greater than 0.135721 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= 0.332158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330334 8.988844 2 0.332303 9.042430 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= 0.332303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330335 8.988868 2 0.332304 9.042459 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.173224469043532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4011 % Double Excitation Contribution (+/-): 1.3580 % / 10.2410 % ||T1||/||T2|| : 2.7607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.635220 | | 3 2 | 1 1 | 31 | | -0.635220 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.232382 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.087630 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.087630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.188044 Printed all double excitations greater than 0.068114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7879 % Double Excitation Contribution (+/-): 1.0892 % / 3.1229 % ||T1||/||T2|| : 4.7688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.659657 | | 3 2 | 1 1 | 31 | | 0.659657 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.046756 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.046756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.195743 Printed all double excitations greater than 0.041047 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330347 8.989209 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.175181391568671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4046 % Double Excitation Contribution (+/-): 1.3574 % / 10.2380 % ||T1||/||T2|| : 2.7612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.635236 | | 3 2 | 1 1 | 31 | | -0.635236 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.232357 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.087621 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.087621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.188047 Printed all double excitations greater than 0.068104 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1214831647 Total MP2 energy: -124.4788263916 Total CC2 energy: -124.4869113174 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3306166 | 8.99654 | 72561.965 | 92.94 | | ^1A1 | 2 | 0.3379121 | 9.19505 | 74163.124 | 92.52 | | ^1A1 | 3 | 0.3810477 | 10.36883 | 83630.297 | 94.37 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3012168 | 8.19653 | 66109.448 | 99.26 | | ^3A1 | 2 | 0.3156129 | 8.58826 | 69269.020 | 97.58 | | ^3A1 | 3 | 0.3243923 | 8.82716 | 71195.888 | 97.31 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2234736 | 6.08103 | 49046.789 | 96.69 | | ^1B1 | 2 | 0.4457855 | 12.13044 | 97838.605 | 93.58 | | ^1B1 | 3 | 0.4576172 | 12.45240 | 100435.376 | 95.24 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1144814 | 3.11520 | 25125.761 | 99.65 | | ^3B1 | 2 | 0.4124892 | 11.22440 | 90530.904 | 97.74 | | ^3B1 | 3 | 0.4443743 | 12.09204 | 97528.889 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2234736 | 6.08103 | 49046.789 | 96.69 | | ^1B2 | 2 | 0.4457855 | 12.13044 | 97838.605 | 93.58 | | ^1B2 | 3 | 0.4576172 | 12.45240 | 100435.376 | 95.24 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1144814 | 3.11520 | 25125.761 | 99.65 | | ^3B2 | 2 | 0.4124892 | 11.22440 | 90530.904 | 97.74 | | ^3B2 | 3 | 0.4443743 | 12.09204 | 97528.889 | 99.03 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3306172 | 8.99655 | 72562.090 | 91.38 | | ^1A2 | 2 | 0.3315687 | 9.02244 | 72770.913 | 92.00 | | ^1A2 | 3 | 0.6028247 | 16.40370 | 132304.737 | 91.26 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3243913 | 8.82713 | 71195.650 | 97.31 | | ^3A2 | 2 | 0.3309857 | 9.00658 | 72642.953 | 97.07 | | ^3A2 | 3 | 0.6037118 | 16.42783 | 132499.433 | 96.74 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1562946730 2 ^1A1 -124.1489992558 3 ^1A1 -124.1058636421 1 ^3A1 -124.1856945069 2 ^3A1 -124.1712984352 3 ^3A1 -124.1625189790 1 ^1B1 -124.2634376994 2 ^1B1 -124.0411258278 3 ^1B1 -124.0292940688 1 ^3B1 -124.3724299270 2 ^3B1 -124.0744221620 3 ^3B1 -124.0425369983 1 ^1B2 -124.2634376994 2 ^1B2 -124.0411258278 3 ^1B2 -124.0292940688 1 ^3B2 -124.3724299270 2 ^3B2 -124.0744221620 3 ^3B2 -124.0425369983 1 ^1A2 -124.1562941064 2 ^1A2 -124.1553426387 3 ^1A2 -123.8840865752 1 ^3A2 -124.1625200656 2 ^3A2 -124.1559256650 3 ^3A2 -123.8831994739 Total SCF energy: -124.1214831647 Total RSTAR energy: -124.4869113174 Total CCSD energy: -124.4908338246 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3454729 | 9.40079 | 75822.527 | 90.03 | | ^1A1 | 2 | 0.3580649 | 9.74344 | 78586.171 | 94.45 | | ^1A1 | 3 | 0.4010958 | 10.91437 | 88030.349 | 87.15 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3086050 | 8.39757 | 67730.961 | 99.03 | | ^3A1 | 2 | 0.3287466 | 8.94565 | 72151.536 | 97.77 | | ^3A1 | 3 | 0.3407353 | 9.27188 | 74782.748 | 97.65 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2250467 | 6.12383 | 49392.037 | 94.44 | | ^1B1 | 2 | 0.4482159 | 12.19657 | 98372.008 | 89.17 | | ^1B1 | 3 | 0.4624178 | 12.58303 | 101488.969 | 90.18 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1217590 | 3.31323 | 26723.015 | 99.46 | | ^3B1 | 2 | 0.4222140 | 11.48903 | 92665.271 | 97.63 | | ^3B1 | 3 | 0.4499126 | 12.24274 | 98744.402 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2250467 | 6.12383 | 49392.037 | 94.44 | | ^1B2 | 2 | 0.4482159 | 12.19657 | 98372.008 | 89.17 | | ^1B2 | 3 | 0.4624178 | 12.58303 | 101488.969 | 90.18 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1217590 | 3.31323 | 26723.015 | 99.46 | | ^3B2 | 2 | 0.4222140 | 11.48903 | 92665.271 | 97.63 | | ^3B2 | 3 | 0.4499126 | 12.24274 | 98744.402 | 98.48 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3454734 | 9.40081 | 75822.650 | 87.47 | | ^1A2 | 2 | 0.3505432 | 9.53877 | 76935.336 | 93.06 | | ^1A2 | 3 | 0.4267358 | 11.61207 | 93657.686 | 13.62 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3407349 | 9.27187 | 74782.672 | 97.65 | | ^3A2 | 2 | 0.3435683 | 9.34897 | 75404.527 | 95.25 | | ^3A2 | 3 | 0.4102118 | 11.16243 | 90031.077 | 27.60 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1453609705 2 ^1A1 -124.1327688782 3 ^1A1 -124.0897380386 1 ^3A1 -124.1822288571 2 ^3A1 -124.1620872334 3 ^3A1 -124.1500985507 1 ^1B1 -124.2657871450 2 ^1B1 -124.0426179706 3 ^1B1 -124.0284160543 1 ^3B1 -124.3690748100 2 ^3B1 -124.0686197813 3 ^3B1 -124.0409212200 1 ^1B2 -124.2657871450 2 ^1B2 -124.0426179706 3 ^1B2 -124.0284160543 1 ^3B2 -124.3690748100 2 ^3B2 -124.0686197813 3 ^3B2 -124.0409212200 1 ^1A2 -124.1453604075 2 ^1A2 -124.1402906386 3 ^1A2 -124.0640980024 1 ^3A2 -124.1500988977 2 ^3A2 -124.1472655175 3 ^3A2 -124.0806220527 Total SCF energy: -124.1214831647 Total RSTAR energy: -124.4908338246 Total CC3 energy: -124.5055287387 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3337187 | 9.08095 | 73242.786 | 83.86 | | ^1A1 | 2 | 0.3453676 | 9.39793 | 75799.430 | 90.72 | | ^1A1 | 3 | 0.3867462 | 10.52390 | 84880.979 | 80.02 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3025306 | 8.23228 | 66397.788 | 98.65 | | ^3A1 | 2 | 0.3223742 | 8.77225 | 70752.957 | 96.06 | | ^3A1 | 3 | 0.3323063 | 9.04252 | 72932.807 | 95.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2232570 | 6.07513 | 48999.250 | 93.51 | | ^1B1 | 2 | 0.4321904 | 11.76050 | 94854.823 | 77.24 | | ^1B1 | 3 | 0.4537744 | 12.34783 | 99591.967 | 84.88 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1229857 | 3.34661 | 26992.243 | 99.31 | | ^3B1 | 2 | 0.4103337 | 11.16575 | 90057.834 | 91.91 | | ^3B1 | 3 | 0.4390427 | 11.94696 | 96358.733 | 91.70 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2232570 | 6.07513 | 48999.250 | 93.51 | | ^1B2 | 2 | 0.4321904 | 11.76050 | 94854.823 | 77.24 | | ^1B2 | 3 | 0.4537744 | 12.34783 | 99591.967 | 84.88 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1229857 | 3.34661 | 26992.243 | 99.31 | | ^3B2 | 2 | 0.4103337 | 11.16575 | 90057.834 | 91.91 | | ^3B2 | 3 | 0.4390427 | 11.94696 | 96358.733 | 91.70 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3337218 | 9.08103 | 73243.475 | 79.40 | | ^1A2 | 2 | 0.3399680 | 9.25100 | 74614.360 | 87.78 | | ^1A2 | 3 | 0.3899468 | 10.61099 | 85583.423 | 14.28 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3303473 | 8.98921 | 72502.862 | 88.40 | | ^3A2 | 2 | 0.3323043 | 9.04246 | 72932.356 | 95.79 | | ^3A2 | 3 | 0.3663271 | 9.96827 | 80399.494 | 53.95 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1718100481 2 ^1A1 -124.1601611221 3 ^1A1 -124.1187825391 1 ^3A1 -124.2029981535 2 ^3A1 -124.1831545428 3 ^3A1 -124.1732224164 1 ^1B1 -124.2822717247 2 ^1B1 -124.0733383593 3 ^1B1 -124.0517543425 1 ^3B1 -124.3825430284 2 ^3B1 -124.0951950517 3 ^3B1 -124.0664860433 1 ^1B2 -124.2822717247 2 ^1B2 -124.0733383593 3 ^1B2 -124.0517543425 1 ^3B2 -124.3825430284 2 ^3B2 -124.0951950517 3 ^3B2 -124.0664860433 1 ^1A2 -124.1718069081 2 ^1A2 -124.1655606947 3 ^1A2 -124.1155819688 1 ^3A2 -124.1751813916 2 ^3A2 -124.1732244690 3 ^3A2 -124.1392016864 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 32425.919 3286.294 Date and time (Linux) : Wed Oct 9 16:39:29 2019 Host name : nazare072.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 hours 0 minutes 27 seconds Total wall time used in DALTON: 54 minutes 47 seconds Date and time (Linux) : Wed Oct 9 16:39:29 2019 Host name : nazare072.cluster