************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:41:03 2019 Host name : nazare022.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.700 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.62370037 Isotope 1 5 : 0.00000000 0.00000000 -1.07629963 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 -1.0762996327 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6237003673 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.640847 0.000000 1.000000 0.000000 IC 5.640847 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 89592.76 MHz ( 2.988493 cm-1) @ Nuclear repulsion energy : 26.470588235294 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 0.23180514 0.58918986 1.96532583 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: 0.19 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 -26.388337 -7.755253 -1.795357 -0.772690 -0.352796 -0.120668 Huckel EWMO eigenvalues for symmetry : 2 -0.812556 -0.227344 Huckel EWMO eigenvalues for symmetry : 3 -0.812556 -0.227344 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:41:03 2019 Host name : nazare022.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.22 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -123.392123860 3.29D+00 -1.23D+02 5 1 1 0 Virial theorem: -V/T = 1.989851 @ MULPOP B 0.16; F -0.16; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -123.810138374 9.20D-01 -4.18D-01 5 1 1 0 Virial theorem: -V/T = 1.971120 @ MULPOP B -0.27; F 0.27; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -123.837926317 2.41D-01 -2.78D-02 5 1 1 0 Virial theorem: -V/T = 1.983097 @ MULPOP B -0.37; F 0.37; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -123.841345115 7.37D-02 -3.42D-03 5 1 1 0 Virial theorem: -V/T = 1.980360 @ MULPOP B -0.34; F 0.34; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -123.841766312 1.48D-02 -4.21D-04 5 1 1 0 Virial theorem: -V/T = 1.981009 @ MULPOP B -0.35; F 0.35; ----------------------------------------------------------------------------- @ 6 -123.841801571 2.48D-03 -3.53D-05 5 1 1 0 Virial theorem: -V/T = 1.980939 @ MULPOP B -0.36; F 0.36; ----------------------------------------------------------------------------- @ 7 -123.841802724 4.29D-04 -1.15D-06 5 1 1 0 Virial theorem: -V/T = 1.980955 @ MULPOP B -0.36; F 0.36; ----------------------------------------------------------------------------- @ 8 -123.841802746 5.37D-05 -2.15D-08 5 1 1 0 Virial theorem: -V/T = 1.980952 @ MULPOP B -0.36; F 0.36; ----------------------------------------------------------------------------- @ 9 -123.841802746 6.85D-06 -3.54D-10 5 1 1 0 Virial theorem: -V/T = 1.980952 @ MULPOP B -0.36; F 0.36; ----------------------------------------------------------------------------- @ 10 -123.841802746 7.49D-07 -3.24D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -123.841802746152 7.49D-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 -26.44833458 -7.63824455 -1.91148982 -0.98897431 -0.36338160 0.15627125 0.24042337 0.54424496 0.54455749 0.76702985 0.92967223 0.95997124 1.55756084 1.73988211 1.94912887 2.05107368 2.32606450 2.39340210 2.86051681 3.38862027 3.61474549 4.49768076 4.93705782 6.48471037 7.45495377 2 B1 -0.92251755 0.13593264 0.37271010 0.70033464 0.93252636 1.22008471 1.92757925 2.06863878 2.39085507 2.51049428 3.37429396 5.27053173 7.24373757 7.63997640 9.03723459 10.29732448 3 B2 -0.92251755 0.13593264 0.37271010 0.70033464 0.93252636 1.22008471 1.92757925 2.06863878 2.39085507 2.51049428 3.37429396 5.27053173 7.24373757 7.63997640 9.03723459 10.29732448 4 A2 0.54424496 1.73988211 2.05107368 2.86051681 7.45495377 9.01773141 E(LUMO) : 0.13593264 au (symmetry 3) - E(HOMO) : -0.36338160 au (symmetry 1) ------------------------------------------ gap : 0.49931424 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.385 0.077 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -123.841802746152 @ Nuclear repulsion: 26.470588235294 @ Electronic energy: -150.312390981446 @ Final gradient norm: 0.000000748685 Date and time (Linux) : Wed Oct 9 15:41:03 2019 Host name : nazare022.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0016 0.9952 -0.0644 0.0354 0.0040 0.0166 -0.0956 2 B :s 0.0059 0.0042 0.3961 -0.4326 0.6989 -0.0326 -0.0391 3 B :s 0.0008 0.0118 -0.0163 0.0080 -0.0449 -0.6842 0.7023 4 B :s -0.0030 -0.0052 -0.1409 0.1816 0.3128 2.8719 -3.4176 5 B :pz 0.0011 0.0470 0.5097 -0.5973 -0.6442 0.2602 -0.2286 6 B :pz 0.0031 -0.0307 -0.1980 0.2231 0.1382 -0.5852 -0.9290 7 B :pz -0.0003 -0.0160 -0.1795 0.2213 0.1209 0.9988 1.1085 8 B :dxx -0.0001 -0.0022 -0.0160 0.0139 0.0066 -0.0729 0.1302 9 B :dyy -0.0001 -0.0022 -0.0160 0.0139 0.0066 -0.0729 0.1302 10 B :dzz 0.0001 0.0051 0.0326 -0.0303 -0.0203 -0.1045 0.0633 11 B :dxx 0.0002 0.0003 -0.0180 0.0163 -0.0054 -0.4750 0.6642 12 B :dyy 0.0002 0.0003 -0.0180 0.0163 -0.0054 -0.4750 0.6642 13 B :dzz 0.0007 0.0009 0.0065 -0.0122 -0.0307 -0.4043 0.6516 14 B :fxxz -0.0001 0.0006 0.0041 -0.0071 -0.0020 0.0529 0.0570 15 B :fyyz -0.0001 0.0006 0.0041 -0.0071 -0.0020 0.0529 0.0570 16 B :fzzz -0.0002 0.0022 0.0140 -0.0149 -0.0067 0.0570 0.0508 17 F :s 0.9941 -0.0048 -0.0156 0.0085 -0.0025 -0.0143 0.0051 18 F :s -0.0179 0.0071 0.9040 0.2770 -0.1453 -0.2215 -0.0651 19 F :s 0.0081 -0.0053 -0.0148 0.0154 0.0085 0.0678 0.0329 20 F :s -0.0061 0.0061 -0.2455 0.3107 -0.0216 -0.6009 0.1576 21 F :pz -0.0033 -0.0237 -0.2524 0.9946 0.0973 -0.1301 0.0657 22 F :pz 0.0021 0.0253 0.0928 -0.1140 -0.0317 -0.0057 -0.0994 23 F :pz 0.0026 0.0058 0.1034 -0.1604 -0.0335 -0.1137 -0.2783 27 F :dxx 0.0031 -0.0043 -0.0082 0.0137 0.0090 0.0415 0.0232 28 F :dyy 0.0031 -0.0043 -0.0082 0.0137 0.0090 0.0415 0.0232 29 F :dzz 0.0028 -0.0038 0.0042 -0.0011 0.0019 0.0816 0.0490 32 F :fzzz 0.0000 -0.0021 -0.0087 0.0100 0.0032 -0.0041 0.0028 Orbital 8 9 10 11 12 13 14 1 B :s -0.0000 0.1121 -0.0857 0.1767 -0.3321 0.1810 0.0000 2 B :s -0.0000 0.6752 -0.9023 0.9887 -1.8372 0.7686 -0.0000 3 B :s 0.0000 -0.8183 2.1120 0.5749 0.4291 -1.7606 -0.0000 4 B :s 0.0000 1.3571 -3.6208 -1.2908 -1.2305 0.8733 0.0000 5 B :pz 0.0000 0.2829 0.0855 0.6330 1.5535 1.8311 -0.0000 6 B :pz -0.0000 -2.2376 3.3181 -1.1140 -4.8528 -5.0410 0.0000 7 B :pz -0.0000 0.5832 -0.1663 -1.0553 0.0935 -0.0744 0.0000 8 B :dxx 0.0229 -0.0547 0.2430 0.0874 0.1281 0.1025 -0.1974 9 B :dyy -0.0229 -0.0547 0.2430 0.0874 0.1281 0.1025 0.1974 10 B :dzz 0.0000 -0.1184 0.3601 -0.0382 -0.0258 -0.5932 -0.0000 11 B :dxx -0.5087 -0.6998 0.9898 0.2248 0.8332 -0.5811 0.1702 12 B :dyy 0.5087 -0.6998 0.9898 0.2248 0.8332 -0.5811 -0.1702 13 B :dzz -0.0000 0.0094 2.3478 -0.6753 0.0072 -0.3000 0.0000 14 B :fxxz -0.0216 0.1524 -0.1539 0.1111 0.3636 0.4542 -0.3586 15 B :fyyz 0.0216 0.1524 -0.1539 0.1111 0.3636 0.4542 0.3586 16 B :fzzz -0.0000 0.1953 -0.0733 -0.0004 0.3003 0.4381 0.0000 17 F :s 0.0000 0.0189 -0.0118 0.0832 0.1035 -0.0226 -0.0000 18 F :s 0.0000 0.1917 -0.2474 -0.0137 0.5543 -0.3710 -0.0000 19 F :s 0.0000 -0.0549 -0.0484 -0.3506 0.3989 -0.1987 -0.0000 20 F :s 0.0000 0.2506 -3.7979 2.2927 -0.4906 2.7703 0.0000 21 F :pz -0.0000 -0.1606 -0.1940 -0.0862 0.0745 0.6456 0.0000 22 F :pz 0.0000 -0.3049 0.2493 -0.8909 -0.7374 -0.6349 -0.0000 23 F :pz 0.0000 -0.0547 0.2383 2.3515 0.8057 -1.0550 -0.0000 24 F :dxx -0.0053 -0.0072 -0.0042 -0.0473 0.0233 -0.0140 -0.0118 25 F :dyy 0.0053 -0.0072 -0.0042 -0.0473 0.0233 -0.0140 0.0118 26 F :dzz -0.0000 -0.0045 -0.0080 -0.0223 0.0395 -0.0221 0.0000 27 F :dxx -0.0095 -0.0696 -0.0019 -0.2411 0.2740 -0.2495 -0.1527 28 F :dyy 0.0095 -0.0696 -0.0019 -0.2411 0.2740 -0.2495 0.1527 29 F :dzz 0.0000 0.0684 -0.0897 -0.2808 0.4498 0.1461 -0.0000 30 F :fxxz 0.0016 0.0157 -0.0015 0.0530 0.0374 0.0216 -0.0083 31 F :fyyz -0.0016 0.0157 -0.0015 0.0530 0.0374 0.0216 0.0083 32 F :fzzz -0.0000 0.0056 -0.0033 0.0561 0.0209 0.0110 0.0000 Orbital 15 1 B :s -0.2790 2 B :s -0.1557 3 B :s 4.6381 4 B :s -3.1645 5 B :pz -0.1681 6 B :pz 6.4207 7 B :pz -0.0102 8 B :dxx 0.6123 9 B :dyy 0.6123 10 B :dzz 0.8038 11 B :dxx 1.1211 12 B :dyy 1.1211 13 B :dzz 2.5934 14 B :fxxz -0.2711 15 B :fyyz -0.2711 16 B :fzzz -0.0169 17 F :s 0.1461 18 F :s 0.7105 19 F :s 0.6798 20 F :s -12.7449 21 F :pz 0.1141 22 F :pz 0.7469 23 F :pz 1.7870 24 F :dxx 0.0391 25 F :dyy 0.0391 26 F :dzz 0.0538 27 F :dxx 0.5089 28 F :dyy 0.5089 29 F :dzz 0.5890 30 F :fxxz -0.0160 31 F :fyyz -0.0160 32 F :fzzz -0.0218 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.4616 -0.4883 0.3560 -0.1766 -1.5568 -3.9463 0.0000 2 B :px 0.1989 0.6235 1.8621 1.9147 1.3777 7.2788 -0.0000 3 B :px 0.1478 -0.9739 -1.0539 -0.1135 -0.2557 0.7027 -0.0000 4 B :dxz -0.0498 0.0277 0.0588 0.0074 -0.1717 0.3434 -0.0000 5 B :dxz -0.0065 -0.0239 -0.1872 1.7202 -1.0454 0.8360 -0.0000 6 B :fxxx -0.0031 -0.0512 -0.1112 -0.0978 -0.1608 -0.4768 0.2040 7 B :fxyy -0.0031 -0.0512 -0.1112 -0.0978 -0.1608 -0.4768 -0.6120 8 B :fxzz -0.0138 -0.0434 -0.1086 0.0262 -0.2688 -0.2543 -0.0000 9 F :px -0.9172 0.3059 -0.2471 -0.3106 -0.1495 0.3268 0.0000 10 F :px 0.0155 -0.0704 -0.0109 -0.3027 -0.8891 0.1456 -0.0000 11 F :px 0.0569 0.1599 -0.2797 -1.2518 2.6348 -2.1928 0.0000 12 F :dxz 0.0118 0.0005 -0.0126 -0.0126 0.0292 -0.0136 -0.0000 13 F :dxz 0.0273 0.0087 0.0045 0.0848 -0.0189 0.3400 -0.0000 14 F :fxxx -0.0006 0.0059 0.0001 0.0183 0.0645 -0.0073 0.0010 15 F :fxyy -0.0006 0.0059 0.0001 0.0183 0.0645 -0.0073 -0.0030 16 F :fxzz -0.0082 0.0050 -0.0060 0.0138 0.0590 -0.0473 0.0000 Orbital 8 9 10 11 1 B :px -0.6205 0.0567 -0.1138 2.2244 2 B :px 0.2980 -3.8385 4.1079 -0.4367 3 B :px -0.0209 0.4100 -0.5233 -0.5447 4 B :dxz 0.6573 -0.6267 -0.5017 1.3234 5 B :dxz -1.1894 -0.5072 0.0008 0.6725 6 B :fxxx -0.0242 0.6646 -0.5773 -0.0150 7 B :fxyy -0.0242 0.6646 -0.5773 -0.0150 8 B :fxzz -0.6472 -0.2879 -1.1144 0.5918 9 F :px -0.3762 -0.1293 0.1906 -1.7035 10 F :px 0.4465 1.3826 0.7321 1.7343 11 F :px 1.5673 0.7902 -0.1233 -1.6275 12 F :dxz -0.0068 0.0379 0.0122 -0.0089 13 F :dxz -0.4003 -0.0151 0.1684 1.4815 14 F :fxxx -0.0225 -0.0681 -0.0224 -0.1626 15 F :fxyy -0.0225 -0.0681 -0.0224 -0.1626 16 F :fxzz -0.0279 -0.0389 -0.0095 -0.1907 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.4616 -0.4883 0.3560 -0.1766 -1.5568 -3.9463 0.0000 2 B :py 0.1989 0.6235 1.8621 1.9147 1.3777 7.2788 -0.0000 3 B :py 0.1478 -0.9739 -1.0539 -0.1135 -0.2557 0.7027 -0.0000 4 B :dyz -0.0498 0.0277 0.0588 0.0074 -0.1717 0.3434 -0.0000 5 B :dyz -0.0065 -0.0239 -0.1872 1.7202 -1.0454 0.8360 -0.0000 6 B :fxxy -0.0031 -0.0512 -0.1112 -0.0978 -0.1608 -0.4768 -0.6120 7 B :fyyy -0.0031 -0.0512 -0.1112 -0.0978 -0.1608 -0.4768 0.2040 8 B :fyzz -0.0138 -0.0434 -0.1086 0.0262 -0.2688 -0.2543 -0.0000 9 F :py -0.9172 0.3059 -0.2471 -0.3106 -0.1495 0.3268 0.0000 10 F :py 0.0155 -0.0704 -0.0109 -0.3027 -0.8891 0.1456 -0.0000 11 F :py 0.0569 0.1599 -0.2797 -1.2518 2.6348 -2.1928 0.0000 12 F :dyz 0.0118 0.0005 -0.0126 -0.0126 0.0292 -0.0136 -0.0000 13 F :dyz 0.0273 0.0087 0.0045 0.0848 -0.0189 0.3400 -0.0000 14 F :fxxy -0.0006 0.0059 0.0001 0.0183 0.0645 -0.0073 -0.0030 15 F :fyyy -0.0006 0.0059 0.0001 0.0183 0.0645 -0.0073 0.0010 16 F :fyzz -0.0082 0.0050 -0.0060 0.0138 0.0590 -0.0473 0.0000 Orbital 8 9 10 11 1 B :py -0.6205 0.0567 -0.1138 2.2244 2 B :py 0.2980 -3.8385 4.1079 -0.4367 3 B :py -0.0209 0.4100 -0.5233 -0.5447 4 B :dyz 0.6573 -0.6267 -0.5017 1.3234 5 B :dyz -1.1894 -0.5072 0.0008 0.6725 6 B :fxxy -0.0242 0.6646 -0.5773 -0.0150 7 B :fyyy -0.0242 0.6646 -0.5773 -0.0150 8 B :fyzz -0.6472 -0.2879 -1.1144 0.5918 9 F :py -0.3762 -0.1293 0.1906 -1.7035 10 F :py 0.4465 1.3826 0.7321 1.7343 11 F :py 1.5673 0.7902 -0.1233 -1.6275 12 F :dyz -0.0068 0.0379 0.0122 -0.0089 13 F :dyz -0.4003 -0.0151 0.1684 1.4815 14 F :fxxy -0.0225 -0.0681 -0.0224 -0.1626 15 F :fyyy -0.0225 -0.0681 -0.0224 -0.1626 16 F :fyzz -0.0279 -0.0389 -0.0095 -0.1907 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy -0.0459 0.3949 1.0402 0.5573 0.2835 0.1831 2 B :dxy 1.0173 -0.3404 -0.5556 0.0424 -0.0783 0.0737 3 B :fxyz 0.0432 0.7172 -0.4950 0.8664 0.2211 0.2755 4 F :dxy 0.0106 0.0236 -0.0032 0.0124 -0.2389 1.1665 5 F :dxy 0.0189 0.3053 0.1251 -1.2621 -0.0773 -0.8302 6 F :fxyz -0.0032 0.0166 -0.0169 0.0013 1.0150 0.2751 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 15:41:03 2019 Host name : nazare022.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -124.1847933180724084 Iter. 1: Coupled cluster CC2 energy : -124.1847253088351266 Iter. 2: Coupled cluster CC2 energy : -124.1869275215067887 Iter. 3: Coupled cluster CC2 energy : -124.1872851165518625 Iter. 4: Coupled cluster CC2 energy : -124.1872124027200499 Iter. 5: Coupled cluster CC2 energy : -124.1872097718099468 Iter. 6: Coupled cluster CC2 energy : -124.1872132851658819 Iter. 7: Coupled cluster CC2 energy : -124.1872130506682481 Iter. 8: Coupled cluster CC2 energy : -124.1872129496127712 Iter. 9: Coupled cluster CC2 energy : -124.1872129544799037 CC2 energy converged to within 0.10D-07 is -124.187212954480 Final 2-norm of the CC vector function: 5.24755622D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.8418027462 Total MP2 energy: -124.1847933181 Total CC2 energy: -124.1872129545 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3159953837 8.5986717937 2 0.3972502809 10.8097300215 3 0.6040132396 16.4360363318 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.871217570805584 @@ 1 2 -123.789962673565327 @@ 1 3 -123.583199714838713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3850 % Double Excitation Contribution : 2.6150 % ||T1||/||T2|| : 6.1026 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 | | 0.975210 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.076209 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.067897 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.044371 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.036503 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.040388 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.040388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197368 Printed all double excitations greater than 0.032342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0411 % Double Excitation Contribution : 1.9589 % ||T1||/||T2|| : 7.0745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.977626 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.037385 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.085936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198031 Printed all double excitations greater than 0.027992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1561 % Double Excitation Contribution : 3.8439 % ||T1||/||T2|| : 5.0015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.979526 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.060297 | | 1 1 1 1 | 3 2 5 5 | 111 110 | 6215 | 0.042205 | | 1 1 1 1 | 4 3 5 5 | 112 111 | 6327 | 0.071815 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.070273 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.062946 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.070273 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.062946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.196118 Printed all double excitations greater than 0.039212 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2865907530 7.7985310917 2 0.3401273776 9.2553367532 3 0.5727722799 15.5859265740 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.900622201451725 @@ 1 2 -123.847085576844378 @@ 1 3 -123.614440674549499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4732 % Double Excitation Contribution (+/-): 0.1039 % / 0.4229 % ||T1||/||T2|| : 13.7414 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 | | 0.964269 | | 1 1 | 4 5 | 112 | | -0.203450 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.030497 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.027701 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.018382 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.018382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6942 % Double Excitation Contribution (+/-): 0.0418 % / 0.2641 % ||T1||/||T2|| : 18.0554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.976535 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.026384 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.013659 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.014316 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.016915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199694 Printed all double excitations greater than 0.011060 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5199 % Double Excitation Contribution (+/-): 0.0877 % / 0.3924 % ||T1||/||T2|| : 14.3969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 112 | | 0.965934 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.015983 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.032121 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.023179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.199519 Printed all double excitations greater than 0.013858 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2797646656 7.6127838032 2 0.4446638753 12.0999195546 3 0.7274656719 19.7953478966 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.907448288908853 @@ 2 2 -123.742549079195697 @@ 2 3 -123.459747282617613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0002 % Double Excitation Contribution : 2.9998 % ||T1||/||T2|| : 5.6865 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 | | 0.970120 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.070958 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.072200 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.040255 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063161 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.040255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.034640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4076 % Double Excitation Contribution : 2.5924 % ||T1||/||T2|| : 6.1298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.964773 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.059007 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.085009 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.036236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.197391 Printed all double excitations greater than 0.032202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1111 % Double Excitation Contribution : 4.8889 % ||T1||/||T2|| : 4.4107 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 | | -0.890633 | | 2 1 | 2 4 | 47 | | 0.345571 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.071653 | | 2 1 1 1 | 2 17 1 3 | 2 71 | 7562 | -0.051249 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.046556 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.062818 | | 2 1 1 1 | 2 17 2 3 | 17 71 | 7577 | -0.047476 | | 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.044802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195050 Printed all double excitations greater than 0.044222 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1893393330 5.1521853367 2 0.3977662897 10.8237713357 3 0.7114112413 19.3584846170 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.997873621465700 @@ 2 2 -123.789446664745853 @@ 2 3 -123.475801713227284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6914 % Double Excitation Contribution (+/-): 0.0561 % / 0.2525 % ||T1||/||T2|| : 17.9737 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 | | 0.879872 | | 2 1 | 2 5 | 62 | | -0.467770 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016130 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.020249 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.012896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199691 Printed all double excitations greater than 0.011110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5394 % Double Excitation Contribution (+/-): 0.0712 % / 0.3894 % ||T1||/||T2|| : 14.7002 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 | | 0.461672 | | 2 1 | 2 5 | 62 | | 0.876827 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.018432 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.023131 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.022753 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.018103 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.015010 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.014833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199539 Printed all double excitations greater than 0.013574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3292 % Double Excitation Contribution (+/-): 0.5472 % / 1.1236 % ||T1||/||T2|| : 7.6716 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 | | -0.869496 | | 2 1 | 2 4 | 47 | | 0.397036 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.027583 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.026204 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.030078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025852 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2797646656 7.6127838032 2 0.4446638753 12.0999195546 3 0.7274656719 19.7953478966 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.907448288908867 @@ 3 2 -123.742549079195683 @@ 3 3 -123.459747282617599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0002 % Double Excitation Contribution : 2.9998 % ||T1||/||T2|| : 5.6865 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 | | 0.970120 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.070958 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.072200 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.040255 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063161 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.040255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.034640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4076 % Double Excitation Contribution : 2.5924 % ||T1||/||T2|| : 6.1298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.964773 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.059007 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.085009 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.036236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.197391 Printed all double excitations greater than 0.032202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1111 % Double Excitation Contribution : 4.8889 % ||T1||/||T2|| : 4.4107 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 | | -0.890633 | | 3 1 | 2 4 | 47 | | 0.345571 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.062818 | | 3 1 1 1 | 2 17 1 3 | 2 71 | 7562 | -0.047476 | | 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.044802 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.071653 | | 3 1 1 1 | 2 17 2 3 | 17 71 | 7577 | -0.051249 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.046556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195050 Printed all double excitations greater than 0.044222 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1893393330 5.1521853367 2 0.3977662897 10.8237713357 3 0.7114112413 19.3584846170 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.997873621465700 @@ 3 2 -123.789446664745839 @@ 3 3 -123.475801713227284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6914 % Double Excitation Contribution (+/-): 0.0561 % / 0.2525 % ||T1||/||T2|| : 17.9737 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 | | 0.879872 | | 3 1 | 2 5 | 62 | | -0.467770 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016130 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.020249 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.012896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199691 Printed all double excitations greater than 0.011110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5394 % Double Excitation Contribution (+/-): 0.0712 % / 0.3894 % ||T1||/||T2|| : 14.7002 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 | | 0.461672 | | 3 1 | 2 5 | 62 | | 0.876827 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.018432 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.014833 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.023131 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.022753 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.018103 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.015010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199539 Printed all double excitations greater than 0.013574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3292 % Double Excitation Contribution (+/-): 0.5472 % / 1.1236 % ||T1||/||T2|| : 7.6716 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 | | -0.869496 | | 3 1 | 2 4 | 47 | | 0.397036 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.030078 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.027583 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.026204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025852 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6040135716 16.4360453636 2 0.6937275749 18.8772875766 3 0.6951966880 18.9172641782 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.583199382924803 @@ 4 2 -123.493485379618193 @@ 4 3 -123.492016266498098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0626 % Double Excitation Contribution : 4.9374 % ||T1||/||T2|| : 4.3879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.973941 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.139728 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.062593 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.062592 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.053171 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.059941 | | 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.071414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.195000 Printed all double excitations greater than 0.044440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9697 % Double Excitation Contribution : 4.0303 % ||T1||/||T2|| : 4.8798 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 | | -0.626662 | | 2 3 | 2 1 | 47 | | 0.278681 | | 3 2 | 1 1 | 31 | | 0.626540 | | 3 2 | 2 1 | 32 | | -0.278631 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.041843 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.041851 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.041852 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.041842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195928 Printed all double excitations greater than 0.040151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4442 % Double Excitation Contribution : 4.5558 % ||T1||/||T2|| : 4.5771 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 | | 0.629152 | | 2 3 | 2 1 | 47 | | -0.269661 | | 3 2 | 1 1 | 31 | | 0.629153 | | 3 2 | 2 1 | 32 | | -0.269664 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.047147 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.043533 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.043534 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.048619 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.048618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195391 Printed all double excitations greater than 0.042689 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5786689153 15.7463821853 2 0.6795216560 18.4907248600 3 0.6925261406 18.8445948875 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.608544039152335 @@ 4 2 -123.507691298494819 @@ 4 3 -123.494686813871240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6331 % Double Excitation Contribution (+/-): 0.0648 % / 0.3021 % ||T1||/||T2|| : 16.4793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.983497 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.020854 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.021370 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.019288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199633 Printed all double excitations greater than 0.012114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7354 % Double Excitation Contribution (+/-): 0.3411 % / 0.9235 % ||T1||/||T2|| : 8.8359 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 | | 0.615366 | | 2 3 | 2 1 | 47 | | -0.296428 | | 3 2 | 1 1 | 31 | | 0.615358 | | 3 2 | 2 1 | 32 | | -0.296427 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.007407 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.007416 | | 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.006615 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.006394 | | 4 2 2 1 | 3 2 1 5 | 78 62 | (-) 6666 | 0.006131 | | 1 2 3 1 | 3 1 1 3 | 84 31 | (-) 3324 | 0.005286 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.005712 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.011505 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.008724 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.011506 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.008724 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.005712 | | 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | -0.006614 | | 3 1 1 2 | 2 9 5 1 | 62 84 | (-) 9026 | 0.006131 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.006394 | | 3 1 1 2 | 1 15 3 1 | 31 90 | (-) 9643 | 0.005286 | | 4 1 1 1 | 4 3 5 4 | 28 84 | (+) 16672 | 0.004718 | | 4 1 1 1 | 6 4 1 4 | 6 85 | (+) 16710 | -0.004616 | | 4 1 1 1 | 6 4 1 4 | 6 85 | (-) 16710 | 0.005302 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.007021 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.004846 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.008151 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.009558 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.004768 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | 0.005604 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | -0.010404 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.007090 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.006027 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.009363 | | 4 1 1 1 | 2 4 5 4 | 26 85 | (+) 16730 | 0.005093 | | 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | -0.005157 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.017083 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.005101 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | -0.011708 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.012324 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.012358 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.011160 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.011346 | | 4 1 1 1 | 5 5 1 4 | 5 86 | (+) 16769 | -0.006995 | | 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | 0.006656 | | 4 1 1 1 | 4 5 2 4 | 10 86 | (+) 16774 | 0.004967 | | 4 1 1 1 | 4 5 2 4 | 10 86 | (-) 16774 | -0.004612 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.006853 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.007248 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.006810 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | 0.008104 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | -0.005668 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.008075 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.008673 | | 4 1 1 1 | 4 18 2 5 | 10 126 | (+) 19174 | -0.006651 | | 4 1 1 1 | 4 18 2 5 | 10 126 | (-) 19174 | 0.007534 | | 4 1 1 1 | 5 18 2 5 | 11 126 | (+) 19175 | -0.005709 | | 4 1 1 1 | 5 18 2 5 | 11 126 | (-) 19175 | 0.005825 | | 4 1 1 1 | 6 18 2 5 | 12 126 | (+) 19176 | -0.008423 | | 4 1 1 1 | 6 18 2 5 | 12 126 | (-) 19176 | 0.009787 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | 0.007217 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | -0.007125 | | 4 1 1 1 | 3 18 4 5 | 21 126 | (+) 19185 | -0.004616 | | 4 1 1 1 | 3 18 4 5 | 21 126 | (-) 19185 | 0.005302 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.017083 | | 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | -0.011708 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | -0.012358 | | 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.011346 | | 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | 0.006656 | | 4 1 1 1 | 4 19 2 5 | 10 127 | (-) 19234 | -0.004613 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.019561 | | 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | -0.013094 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | -0.013730 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.013263 | | 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.008234 | | 4 1 1 1 | 1 19 5 5 | 25 127 | (-) 19249 | -0.005319 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.006853 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.007247 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.006810 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | 0.008104 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | -0.005668 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.006629 | | 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | 0.007669 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.005139 | | 4 1 1 1 | 5 22 1 5 | 5 130 | (-) 19409 | -0.004671 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.011160 | | 3 1 2 1 | 1 3 1 4 | 31 84 | (+) 16675 | 0.004506 | | 3 1 2 1 | 2 3 1 4 | 32 84 | (+) 16676 | -0.005055 | | 3 1 2 1 | 2 3 1 4 | 32 84 | (-) 16676 | 0.006033 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.006629 | | 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | 0.007669 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.005139 | | 3 1 2 1 | 5 7 1 4 | 35 88 | (-) 16919 | -0.004671 | | 3 1 2 1 | 13 17 1 5 | 43 125 | (+) 19147 | 0.004718 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.007022 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.004846 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.008151 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.009558 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | -0.004768 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.005604 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | -0.010403 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.007090 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.006027 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.009363 | | 3 1 2 1 | 11 18 1 5 | 41 126 | (+) 19205 | 0.005093 | | 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | -0.005157 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | -0.012324 | | 3 1 2 1 | 2 24 1 5 | 32 132 | (+) 19556 | 0.004939 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.008075 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.008673 | | 2 1 3 1 | 10 3 1 4 | 55 84 | (+) 16699 | -0.006650 | | 2 1 3 1 | 10 3 1 4 | 55 84 | (-) 16699 | 0.007534 | | 2 1 3 1 | 11 3 1 4 | 56 84 | (+) 16700 | -0.005709 | | 2 1 3 1 | 11 3 1 4 | 56 84 | (-) 16700 | 0.005825 | | 2 1 3 1 | 12 3 1 4 | 57 84 | (+) 16701 | -0.008423 | | 2 1 3 1 | 12 3 1 4 | 57 84 | (-) 16701 | 0.009787 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | 0.007217 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | -0.007126 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.019562 | | 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | -0.013093 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.013730 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.013263 | | 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.008234 | | 2 1 3 1 | 10 4 1 4 | 55 85 | (-) 16759 | -0.005319 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.005720 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.008103 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (+) 16932 | -0.004939 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | 0.004594 | | 2 1 3 1 | 1 17 1 5 | 46 125 | (+) 19150 | 0.004506 | | 2 1 3 1 | 2 17 1 5 | 47 125 | (+) 19151 | -0.005055 | | 2 1 3 1 | 2 17 1 5 | 47 125 | (-) 19151 | 0.006033 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.005101 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.005720 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.008103 | | 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | 0.004594 | | 4 2 1 2 | 1 3 1 1 | 1 138 | (+) 19885 | 0.006995 | | 2 3 3 3 | 1 1 1 1 | 46 151 | (+) 20710 | -0.004967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.004498 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4827 % Double Excitation Contribution (+/-): 0.3846 % / 1.1328 % ||T1||/||T2|| : 8.0564 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 | | -0.634817 | | 2 3 | 2 1 | 47 | | 0.281939 | | 3 2 | 1 1 | 31 | | 0.634807 | | 3 2 | 2 1 | 32 | | -0.281938 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.026545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024636 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 : -124.1872129544799037 Iter. 1: Coupled cluster CCSD energy : -124.1916800382927448 Iter. 2: Coupled cluster CCSD energy : -124.1978298406391445 Iter. 3: Coupled cluster CCSD energy : -124.1975615135656454 Iter. 4: Coupled cluster CCSD energy : -124.1974044358190099 Iter. 5: Coupled cluster CCSD energy : -124.1974263298304066 Iter. 6: Coupled cluster CCSD energy : -124.1974217905924434 Iter. 7: Coupled cluster CCSD energy : -124.1974223793227452 Iter. 8: Coupled cluster CCSD energy : -124.1974225219301076 Iter. 9: Coupled cluster CCSD energy : -124.1974225378447727 Iter. 10: Coupled cluster CCSD energy : -124.1974225247145682 Iter. 11: Coupled cluster CCSD energy : -124.1974225232207232 CCSD energy converged to within 0.10D-07 is -124.197422523221 Final 2-norm of the CC vector function: 3.49652125D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.8418027462 Total RSTAR energy: -124.1872129545 Total CCSD energy: -124.1974225232 +--------------------------------------------+ ! 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 0.3156797366 8.5900826009 2 0.3929594804 10.6929713988 3 0.5324226815 14.4879581491 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.881742786584610 @@ 1 2 -123.804463042867880 @@ 1 3 -123.664999841694055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7174 % Double Excitation Contribution : 4.2826 % ||T1||/||T2|| : 4.7276 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 | | 0.967414 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.087345 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.089660 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.079221 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.042690 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.050153 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.050153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195671 Printed all double excitations greater than 0.041389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7834 % Double Excitation Contribution : 4.2166 % ||T1||/||T2|| : 4.7661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.967082 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.058752 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.121344 | | 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.043110 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.044580 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.052803 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.044580 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.052803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195738 Printed all double excitations greater than 0.041069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.2672 % Double Excitation Contribution : 51.7328 % ||T1||/||T2|| : 0.9659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.677662 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.297075 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.390679 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.297075 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.390679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.138949 Printed all double excitations greater than 0.143851 -------------------------- 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 0.2885219083 7.8510804987 2 0.3431819483 9.3384558490 3 0.5737831349 15.6134333372 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.908900614959052 @@ 1 2 -123.854240574925257 @@ 1 3 -123.623639388310693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1410 % Double Excitation Contribution (+/-): 0.1151 % / 0.7439 % ||T1||/||T2|| : 10.7431 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 | | 0.965910 | | 1 1 | 4 5 | 112 | | -0.199668 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.040810 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.037491 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.023864 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.023864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.018536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4081 % Double Excitation Contribution (+/-): 0.0430 % / 0.5489 % ||T1||/||T2|| : 12.9597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.978382 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037696 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.024023 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.018349 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.023306 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.019315 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.019315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.015387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1135 % Double Excitation Contribution (+/-): 0.0950 % / 0.7915 % ||T1||/||T2|| : 10.5738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 112 | | 0.966543 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.019950 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.047939 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.034822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.199112 Printed all double excitations greater than 0.018831 ******************************************************************************* -------------------------- 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 0.2775683376 7.5530186777 2 0.4415347857 12.0147726966 3 0.6720195718 18.2865827662 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.919854185667063 @@ 2 2 -123.755887737487555 @@ 2 3 -123.525402951371120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7494 % Double Excitation Contribution : 5.2506 % ||T1||/||T2|| : 4.2480 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 | | 0.958716 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093539 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.099167 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.048984 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.093708 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.048984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.194679 Printed all double excitations greater than 0.045828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9961 % Double Excitation Contribution : 6.0039 % ||T1||/||T2|| : 3.9568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.948136 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.072296 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.150589 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.064787 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.058278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.193903 Printed all double excitations greater than 0.049006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.9858 % Double Excitation Contribution : 79.0142 % ||T1||/||T2|| : 0.5154 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 | | 0.231330 | | 2 1 | 3 5 | 63 | | 0.382455 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.613109 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.185527 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.538631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.091621 Printed all double excitations greater than 0.177780 ******************************************************************************* -------------------------- 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 0.1923956187 5.2353511003 2 0.3980549360 10.8316257996 3 0.6702381947 18.2381090277 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.005026904536507 @@ 2 2 -123.799367587242514 @@ 2 3 -123.527184328537317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4685 % Double Excitation Contribution (+/-): 0.0587 % / 0.4728 % ||T1||/||T2|| : 13.6798 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 | | 0.880329 | | 2 1 | 2 5 | 62 | | -0.464545 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024896 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.029398 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.014581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0855 % Double Excitation Contribution (+/-): 0.0808 % / 0.8336 % ||T1||/||T2|| : 10.4093 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 | | 0.455485 | | 2 1 | 2 5 | 62 | | 0.877624 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.025260 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.040171 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036807 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.031446 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022385 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.021123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.019125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.0413 % Double Excitation Contribution (+/-): 0.3488 % / 69.6099 % ||T1||/||T2|| : 0.6553 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 | | -0.500818 | | 2 1 | 3 5 | 63 | | -0.149246 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.618531 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.482363 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.185249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.109620 Printed all double excitations greater than 0.167283 ******************************************************************************* -------------------------- 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 0.2775683376 7.5530186777 2 0.4415347857 12.0147726966 3 0.6720195718 18.2865827662 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.919854185667063 @@ 3 2 -123.755887737487555 @@ 3 3 -123.525402951371120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7494 % Double Excitation Contribution : 5.2506 % ||T1||/||T2|| : 4.2480 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 | | 0.958716 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093539 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.099167 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.048984 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.093708 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.048984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.194679 Printed all double excitations greater than 0.045828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9961 % Double Excitation Contribution : 6.0039 % ||T1||/||T2|| : 3.9568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.948136 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.072296 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.150589 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.064787 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.058278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.193903 Printed all double excitations greater than 0.049006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.9858 % Double Excitation Contribution : 79.0142 % ||T1||/||T2|| : 0.5154 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 | | 0.231330 | | 3 1 | 3 5 | 63 | | 0.382455 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.613109 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.185527 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.538631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.091621 Printed all double excitations greater than 0.177780 ******************************************************************************* -------------------------- 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 0.1923956187 5.2353511003 2 0.3980549360 10.8316257996 3 0.6702381947 18.2381090277 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.005026904536521 @@ 3 2 -123.799367587242514 @@ 3 3 -123.527184328537317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4685 % Double Excitation Contribution (+/-): 0.0587 % / 0.4728 % ||T1||/||T2|| : 13.6798 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 | | 0.880329 | | 3 1 | 2 5 | 62 | | -0.464545 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024896 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.029398 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.014581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0855 % Double Excitation Contribution (+/-): 0.0808 % / 0.8336 % ||T1||/||T2|| : 10.4093 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 | | 0.455485 | | 3 1 | 2 5 | 62 | | 0.877624 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.025260 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.021123 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.040171 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036807 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.031446 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.019125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.0413 % Double Excitation Contribution (+/-): 0.3488 % / 69.6099 % ||T1||/||T2|| : 0.6553 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 | | -0.500818 | | 3 1 | 3 5 | 63 | | -0.149246 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.618531 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.482363 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.185249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.109620 Printed all double excitations greater than 0.167283 ******************************************************************************* -------------------------- 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 0.5324219716 14.4879388313 2 0.6558833974 17.8474951228 3 0.6907811117 18.7971102359 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.665000551611925 @@ 4 2 -123.541539125850008 @@ 4 3 -123.506641411505640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.4548 % Double Excitation Contribution : 59.5452 % ||T1||/||T2|| : 0.8243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.620400 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.543955 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.357668 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.357668 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.165322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.127208 Printed all double excitations greater than 0.154331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.2049 % Double Excitation Contribution : 32.7951 % ||T1||/||T2|| : 1.4315 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 | | 0.257186 | | 3 2 | 1 1 | 31 | | 0.257186 | | 4 1 | 1 5 | 25 | | 0.719218 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.425323 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.213397 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.213397 | | 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.118910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.163957 Printed all double excitations greater than 0.114534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7273 % Double Excitation Contribution : 14.2727 % ||T1||/||T2|| : 2.4508 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 | | -0.594045 | | 2 3 | 2 1 | 47 | | 0.257359 | | 3 2 | 1 1 | 31 | | 0.594045 | | 3 2 | 2 1 | 32 | | -0.257359 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.219351 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.219351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.185178 Printed all double excitations greater than 0.075558 ******************************************************************************* -------------------------- 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 0.5578028227 15.1785869217 2 0.5783318129 15.7372091617 3 0.6760757558 18.3969571465 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.639619700528200 @@ 4 2 -123.619090710317778 @@ 4 3 -123.521346767404779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.0282 % Double Excitation Contribution (+/-): 0.3878 % / 83.5840 % ||T1||/||T2|| : 0.4369 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 | | 0.253554 | | 2 3 | 2 1 | 47 | | -0.121737 | | 3 2 | 1 1 | 31 | | -0.253554 | | 3 2 | 2 1 | 32 | | 0.121737 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.662756 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.418318 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.418318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.080071 Printed all double excitations greater than 0.183272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0873 % Double Excitation Contribution (+/-): 0.0808 % / 0.8319 % ||T1||/||T2|| : 10.4194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.982807 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.024263 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.024263 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.036039 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.037476 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.035201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.019107 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2201 % Double Excitation Contribution (+/-): 0.3319 % / 2.4480 % ||T1||/||T2|| : 5.9138 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 | | 0.611847 | | 2 3 | 2 1 | 47 | | -0.296809 | | 3 2 | 1 1 | 31 | | 0.611847 | | 3 2 | 2 1 | 32 | | -0.296809 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.078817 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.078817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197201 Printed all double excitations greater than 0.033346 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 : -124.1974225232207232 Iter. 1: Coupled cluster CC3 energy : -124.2063464744361028 Iter. 2: Coupled cluster CC3 energy : -124.2063492542412462 Iter. 3: Coupled cluster CC3 energy : -124.2066626662520576 Iter. 4: Coupled cluster CC3 energy : -124.2067129339883280 Iter. 5: Coupled cluster CC3 energy : -124.2067027503010905 Iter. 6: Coupled cluster CC3 energy : -124.2067033841775725 Iter. 7: Coupled cluster CC3 energy : -124.2067035260212720 Iter. 8: Coupled cluster CC3 energy : -124.2067034501876179 Iter. 9: Coupled cluster CC3 energy : -124.2067034554878120 CC3 energy converged to within 0.10D-07 is -124.206703455488 Final 2-norm of the CC vector function: 3.43868370D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.8418027462 Total RSTAR energy: -124.1974225232 Total CC3 energy: -124.2067034555 +--------------------------------------------+ ! 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= 0.532423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3126450616 8.5075048920 2 0.3911949775 10.6449568332 3 0.5052541053 13.7486635843 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.894058393906064 @@ 1 2 -123.815508478009335 @@ 1 3 -123.701449350138205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9691 % Double Excitation Contribution : 5.0309 % ||T1||/||T2|| : 4.3448 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 | | 0.963559 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.098107 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.094189 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.082687 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046522 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.058001 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.058001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.194904 Printed all double excitations greater than 0.044860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2504 % Double Excitation Contribution : 4.7496 % ||T1||/||T2|| : 4.4782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.965081 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061517 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.125199 | | 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.044362 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.053111 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.057194 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.053111 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.057194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195193 Printed all double excitations greater than 0.043587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.2219 % Double Excitation Contribution : 65.7781 % ||T1||/||T2|| : 0.7213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.565474 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.342965 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.438976 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.342965 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.438976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.116999 Printed all double excitations greater than 0.162207 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= 0.505254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312697 8.508917 2 0.391221 10.645652 3 0.505478 13.754768 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= 0.505478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312697 8.508909 2 0.391220 10.645648 3 0.505477 13.754728 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.701226493056140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9761 % Double Excitation Contribution : 5.0239 % ||T1||/||T2|| : 4.3480 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 | | 0.963599 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.097988 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.094140 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.082670 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046490 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.057942 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.057942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.194911 Printed all double excitations greater than 0.044828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2538 % Double Excitation Contribution : 4.7462 % ||T1||/||T2|| : 4.4799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.965090 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061495 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.125164 | | 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.044358 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.053078 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.057176 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.053078 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.057176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195196 Printed all double excitations greater than 0.043572 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.3110 % Double Excitation Contribution : 65.6890 % ||T1||/||T2|| : 0.7227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.566250 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.342584 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.438758 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.342584 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.438758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.117151 Printed all double excitations greater than 0.162098 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= 0.391220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312901 8.514458 2 0.391325 10.648499 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= 0.391325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312900 8.514455 2 0.391325 10.648497 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.815378382941688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0073 % Double Excitation Contribution : 4.9927 % ||T1||/||T2|| : 4.3623 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 | | 0.963768 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.097479 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.093925 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.082543 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046344 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.057647 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.057647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.194943 Printed all double excitations greater than 0.044688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2717 % Double Excitation Contribution : 4.7283 % ||T1||/||T2|| : 4.4888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.965150 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061369 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.125000 | | 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.044327 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.052882 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.057070 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.052882 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.057070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195214 Printed all double excitations greater than 0.043489 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.312900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313032 8.518045 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313032 8.518041 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.893671215405661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0270 % Double Excitation Contribution : 4.9730 % ||T1||/||T2|| : 4.3713 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 | | 0.963871 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.097168 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.093790 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.082465 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046253 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.057460 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.057460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.194964 Printed all double excitations greater than 0.044600 -------------------------- 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= 0.573783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2858804101 7.7792016782 2 0.3430382965 9.3345468849 3 0.5723737615 15.5750823364 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.920823045354282 @@ 1 2 -123.863665158982073 @@ 1 3 -123.634329693967217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9899 % Double Excitation Contribution (+/-): 0.1396 % / 0.8705 % ||T1||/||T2|| : 9.8995 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 | | 0.966178 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.043565 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039363 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027583 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198987 Printed all double excitations greater than 0.020101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3230 % Double Excitation Contribution (+/-): 0.0518 % / 0.6252 % ||T1||/||T2|| : 12.1127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.979832 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.040282 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.024606 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019310 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.023308 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.021428 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.021428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9448 % Double Excitation Contribution (+/-): 0.1128 % / 0.9424 % ||T1||/||T2|| : 9.6834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 112 | | 0.967630 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.022658 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.052047 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.036134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020545 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= 0.572374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285882 7.779242 2 0.343039 9.334555 3 0.572375 15.575104 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.634328913867193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9899 % Double Excitation Contribution (+/-): 0.1396 % / 0.8705 % ||T1||/||T2|| : 9.8995 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 | | 0.966178 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.043565 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039363 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027583 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198987 Printed all double excitations greater than 0.020101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3230 % Double Excitation Contribution (+/-): 0.0518 % / 0.6252 % ||T1||/||T2|| : 12.1127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.979832 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.040283 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.024606 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019310 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.023308 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.021428 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.021428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9448 % Double Excitation Contribution (+/-): 0.1128 % / 0.9424 % ||T1||/||T2|| : 9.6834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 112 | | 0.967630 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.022658 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.052047 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.036134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020545 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= 0.343039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286260 7.789529 2 0.343157 9.337768 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= 0.343157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286260 7.789526 2 0.343157 9.337767 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.863546825383736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0008 % Double Excitation Contribution (+/-): 0.1379 % / 0.8612 % ||T1||/||T2|| : 9.9541 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 | | 0.966165 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.043306 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039222 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027325 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.019992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3288 % Double Excitation Contribution (+/-): 0.0511 % / 0.6200 % ||T1||/||T2|| : 12.1650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.979705 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.040072 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.024572 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019242 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.023305 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.021312 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.021312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199328 Printed all double excitations greater than 0.016385 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286342 7.791772 Converged root to diff. -0.000083 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.920361076783877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0028 % Double Excitation Contribution (+/-): 0.1376 % / 0.8596 % ||T1||/||T2|| : 9.9638 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 | | 0.966166 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.043264 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039200 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027283 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.199000 Printed all double excitations greater than 0.019972 ******************************************************************************* -------------------------- 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= 0.672020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2754067791 7.4941996804 2 0.4394188937 11.9571963448 3 0.6306069553 17.1596881456 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.931296676376178 @@ 2 2 -123.767284561818443 @@ 2 3 -123.576096500208877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0453 % Double Excitation Contribution : 5.9547 % ||T1||/||T2|| : 3.9741 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 | | 0.955482 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.104847 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.103634 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.050978 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.097718 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.050978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.193954 Printed all double excitations greater than 0.048804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8289 % Double Excitation Contribution : 7.1711 % ||T1||/||T2|| : 3.5979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.942761 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.085003 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.167040 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.074916 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.061048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.192696 Printed all double excitations greater than 0.053558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7717 % Double Excitation Contribution : 89.2283 % ||T1||/||T2|| : 0.3474 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 | | 0.166852 | | 2 1 | 1 5 | 61 | | 0.074860 | | 2 1 | 3 5 | 63 | | 0.268770 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.680216 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.573981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.065640 Printed all double excitations greater than 0.188922 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= 0.630607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275472 7.495967 2 0.439485 11.958994 3 0.631224 17.176475 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= 0.631224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275471 7.495944 2 0.439484 11.958970 3 0.631215 17.176231 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.575488568480566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0554 % Double Excitation Contribution : 5.9446 % ||T1||/||T2|| : 3.9777 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 | | 0.955534 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.104655 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.103568 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.050948 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.097667 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.050948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.193964 Printed all double excitations greater than 0.048763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8452 % Double Excitation Contribution : 7.1548 % ||T1||/||T2|| : 3.6023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.942846 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.084738 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.166817 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.074847 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.061033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.192712 Printed all double excitations greater than 0.053497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.8574 % Double Excitation Contribution : 89.1426 % ||T1||/||T2|| : 0.3490 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 | | 0.167409 | | 2 1 | 1 5 | 61 | | 0.074866 | | 2 1 | 3 5 | 63 | | 0.269968 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.679330 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.574023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.065901 Printed all double excitations greater than 0.188831 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= 0.439484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275748 7.503478 2 0.439765 11.966607 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= 0.439765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275747 7.503469 2 0.439764 11.966597 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.766939087024895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1002 % Double Excitation Contribution : 5.8998 % ||T1||/||T2|| : 3.9937 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 | | 0.955768 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.103867 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.103305 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.050822 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.097478 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.050822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.194010 Printed all double excitations greater than 0.048579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9209 % Double Excitation Contribution : 7.0791 % ||T1||/||T2|| : 3.6230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.943232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.083633 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.165781 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.074338 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.060921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.192791 Printed all double excitations greater than 0.053213 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275960 7.509252 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275960 7.509246 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -123.930743745127771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1329 % Double Excitation Contribution : 5.8671 % ||T1||/||T2|| : 4.0055 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 | | 0.955945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.103284 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.103127 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.050728 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.097328 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.050728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.194044 Printed all double excitations greater than 0.048444 ******************************************************************************* -------------------------- 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= 0.670238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1920266632 5.2253113108 2 0.3968132116 10.7978367605 3 0.6266268938 17.0513851648 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.014676792291397 @@ 2 2 -123.809890243885107 @@ 2 3 -123.580076561639515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3890 % Double Excitation Contribution (+/-): 0.0676 % / 0.5434 % ||T1||/||T2|| : 12.7545 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 | | 0.881860 | | 2 1 | 2 5 | 62 | | -0.460826 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028003 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030667 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.023496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199388 Printed all double excitations greater than 0.015633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9448 % Double Excitation Contribution (+/-): 0.0979 % / 0.9573 % ||T1||/||T2|| : 9.6834 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 | | 0.452482 | | 2 1 | 2 5 | 62 | | 0.878398 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026397 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044604 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038217 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.032930 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022737 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.024807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3286 % Double Excitation Contribution (+/-): 0.4070 % / 85.2644 % ||T1||/||T2|| : 0.4090 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 | | -0.346504 | | 2 1 | 2 5 | 62 | | -0.078129 | | 2 1 | 3 5 | 63 | | -0.084978 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.712643 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.526173 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.189248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.075706 Printed all double excitations greater than 0.185118 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= 0.626627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192071 5.226526 2 0.396862 10.799174 3 0.627311 17.070007 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= 0.627311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192071 5.226512 2 0.396862 10.799163 3 0.627302 17.069752 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.579401574830229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3900 % Double Excitation Contribution (+/-): 0.0675 % / 0.5425 % ||T1||/||T2|| : 12.7646 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 | | 0.881847 | | 2 1 | 2 5 | 62 | | -0.460861 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027953 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030652 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.023486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199389 Printed all double excitations greater than 0.015620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9467 % Double Excitation Contribution (+/-): 0.0976 % / 0.9557 % ||T1||/||T2|| : 9.6922 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 | | 0.452495 | | 2 1 | 2 5 | 62 | | 0.878403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026372 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044549 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038200 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.032915 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022732 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.024765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198944 Printed all double excitations greater than 0.020526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.4548 % Double Excitation Contribution (+/-): 0.4057 % / 85.1396 % ||T1||/||T2|| : 0.4111 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 | | -0.347961 | | 2 1 | 2 5 | 62 | | -0.078242 | | 2 1 | 3 5 | 63 | | -0.085812 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.711552 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.526332 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.189426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.076039 Printed all double excitations greater than 0.184981 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= 0.396862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192288 5.232433 2 0.397104 10.805761 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= 0.397104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192288 5.232429 2 0.397104 10.805757 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.809599172977485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3951 % Double Excitation Contribution (+/-): 0.0670 % / 0.5379 % ||T1||/||T2|| : 12.8185 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 | | 0.881778 | | 2 1 | 2 5 | 62 | | -0.461050 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027734 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030547 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.023436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199394 Printed all double excitations greater than 0.015555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9568 % Double Excitation Contribution (+/-): 0.0964 % / 0.9468 % ||T1||/||T2|| : 9.7393 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 | | 0.452589 | | 2 1 | 2 5 | 62 | | 0.878413 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026231 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044294 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038109 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.032848 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022668 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.024501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020428 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192460 5.237094 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192460 5.237091 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 -124.014243878444006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3990 % Double Excitation Contribution (+/-): 0.0666 % / 0.5344 % ||T1||/||T2|| : 12.8605 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 | | 0.881761 | | 2 1 | 2 5 | 62 | | -0.461129 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027568 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030469 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.023394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.015505 ******************************************************************************* -------------------------- 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= 0.672020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2754067791 7.4941996804 2 0.4394188937 11.9571963448 3 0.6306069553 17.1596881456 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.931296676376178 @@ 3 2 -123.767284561818443 @@ 3 3 -123.576096500208877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0453 % Double Excitation Contribution : 5.9547 % ||T1||/||T2|| : 3.9741 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 | | 0.955482 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.104847 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.103634 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.050978 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.097718 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.050978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.193954 Printed all double excitations greater than 0.048804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8289 % Double Excitation Contribution : 7.1711 % ||T1||/||T2|| : 3.5979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.942761 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.085003 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.167040 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.074916 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.061048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.192696 Printed all double excitations greater than 0.053558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7717 % Double Excitation Contribution : 89.2283 % ||T1||/||T2|| : 0.3474 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 | | 0.166852 | | 3 1 | 1 5 | 61 | | 0.074860 | | 3 1 | 3 5 | 63 | | 0.268770 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.680216 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.573981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.065640 Printed all double excitations greater than 0.188922 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= 0.630607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275472 7.495967 2 0.439485 11.958994 3 0.631224 17.176475 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= 0.631224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275471 7.495944 2 0.439484 11.958970 3 0.631215 17.176231 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.575488568480580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0554 % Double Excitation Contribution : 5.9446 % ||T1||/||T2|| : 3.9777 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 | | 0.955534 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.104655 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.103568 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.050948 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.097667 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.050948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.193964 Printed all double excitations greater than 0.048763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8452 % Double Excitation Contribution : 7.1548 % ||T1||/||T2|| : 3.6023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.942846 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.084738 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.166817 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.074847 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.061033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.192712 Printed all double excitations greater than 0.053497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.8574 % Double Excitation Contribution : 89.1426 % ||T1||/||T2|| : 0.3490 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 | | 0.167409 | | 3 1 | 1 5 | 61 | | 0.074866 | | 3 1 | 3 5 | 63 | | 0.269968 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.679330 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.574023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.065901 Printed all double excitations greater than 0.188831 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= 0.439484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275748 7.503478 2 0.439765 11.966607 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= 0.439765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275747 7.503469 2 0.439764 11.966597 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.766939087024909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1002 % Double Excitation Contribution : 5.8998 % ||T1||/||T2|| : 3.9937 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 | | 0.955768 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.103867 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.103305 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.050822 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.097478 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.050822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.194010 Printed all double excitations greater than 0.048579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9209 % Double Excitation Contribution : 7.0791 % ||T1||/||T2|| : 3.6230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.943232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.083633 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.165781 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.074338 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.060921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.192791 Printed all double excitations greater than 0.053213 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275960 7.509252 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275960 7.509246 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -123.930743745127771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1329 % Double Excitation Contribution : 5.8671 % ||T1||/||T2|| : 4.0055 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 | | 0.955945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.103284 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.103127 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.050728 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.097328 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.050728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.194044 Printed all double excitations greater than 0.048444 ******************************************************************************* -------------------------- 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= 0.670238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1920266632 5.2253113108 2 0.3968132116 10.7978367605 3 0.6266268938 17.0513851648 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.014676792291397 @@ 3 2 -123.809890243885107 @@ 3 3 -123.580076561639515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3890 % Double Excitation Contribution (+/-): 0.0676 % / 0.5434 % ||T1||/||T2|| : 12.7545 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 | | 0.881860 | | 3 1 | 2 5 | 62 | | -0.460826 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028003 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030667 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.023496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199388 Printed all double excitations greater than 0.015633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9448 % Double Excitation Contribution (+/-): 0.0979 % / 0.9573 % ||T1||/||T2|| : 9.6834 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 | | 0.452482 | | 3 1 | 2 5 | 62 | | 0.878398 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026397 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.024807 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044604 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038217 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.032930 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3286 % Double Excitation Contribution (+/-): 0.4070 % / 85.2644 % ||T1||/||T2|| : 0.4090 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 | | -0.346504 | | 3 1 | 2 5 | 62 | | -0.078129 | | 3 1 | 3 5 | 63 | | -0.084978 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.712643 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.526173 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.189248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.075706 Printed all double excitations greater than 0.185118 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= 0.626627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192071 5.226526 2 0.396862 10.799174 3 0.627311 17.070007 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= 0.627311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192071 5.226512 2 0.396862 10.799163 3 0.627302 17.069752 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.579401574830229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3900 % Double Excitation Contribution (+/-): 0.0675 % / 0.5425 % ||T1||/||T2|| : 12.7646 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 | | 0.881847 | | 3 1 | 2 5 | 62 | | -0.460861 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027953 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030652 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.023486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199389 Printed all double excitations greater than 0.015620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9467 % Double Excitation Contribution (+/-): 0.0976 % / 0.9557 % ||T1||/||T2|| : 9.6922 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 | | 0.452495 | | 3 1 | 2 5 | 62 | | 0.878403 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026372 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.024765 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044549 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038200 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.032915 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198944 Printed all double excitations greater than 0.020526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.4548 % Double Excitation Contribution (+/-): 0.4057 % / 85.1396 % ||T1||/||T2|| : 0.4111 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 | | -0.347961 | | 3 1 | 2 5 | 62 | | -0.078242 | | 3 1 | 3 5 | 63 | | -0.085812 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.711552 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.526332 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.189426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.076039 Printed all double excitations greater than 0.184981 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= 0.396862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192288 5.232433 2 0.397104 10.805761 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= 0.397104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192288 5.232429 2 0.397104 10.805757 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.809599172977485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3951 % Double Excitation Contribution (+/-): 0.0670 % / 0.5379 % ||T1||/||T2|| : 12.8185 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 | | 0.881778 | | 3 1 | 2 5 | 62 | | -0.461050 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027734 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030547 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.023436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199394 Printed all double excitations greater than 0.015555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9568 % Double Excitation Contribution (+/-): 0.0964 % / 0.9468 % ||T1||/||T2|| : 9.7393 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 | | 0.452589 | | 3 1 | 2 5 | 62 | | 0.878413 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026231 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.024501 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044294 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038109 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.032848 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020428 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192460 5.237094 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192460 5.237091 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 -124.014243878444006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3990 % Double Excitation Contribution (+/-): 0.0666 % / 0.5344 % ||T1||/||T2|| : 12.8605 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 | | 0.881761 | | 3 1 | 2 5 | 62 | | -0.461129 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027568 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030469 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.023394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.015505 ******************************************************************************* -------------------------- 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= 0.690781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5038636616 13.7108276851 2 0.6432671227 17.5041888266 3 0.6790392933 18.4775991049 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.702839793893318 @@ 4 2 -123.563436332743308 @@ 4 3 -123.527664162143409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.7732 % Double Excitation Contribution : 73.2268 % ||T1||/||T2|| : 0.6047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.499839 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.615601 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.392681 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.392681 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.172943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.103486 Printed all double excitations greater than 0.171145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.4400 % Double Excitation Contribution : 28.5600 % ||T1||/||T2|| : 1.5816 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 | | 0.179121 | | 3 2 | 1 1 | 31 | | 0.179121 | | 4 1 | 1 5 | 25 | | 0.800757 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.401238 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.168738 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.168738 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.119827 | | 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.128823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.169044 Printed all double excitations greater than 0.106883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.7215 % Double Excitation Contribution : 60.2785 % ||T1||/||T2|| : 0.8118 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 | | -0.418510 | | 2 3 | 2 1 | 47 | | 0.139738 | | 3 2 | 1 1 | 31 | | 0.418510 | | 3 2 | 2 1 | 32 | | -0.139738 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.526516 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.526516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.126050 Printed all double excitations greater than 0.155278 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= 0.679039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503973 13.713805 2 0.643317 17.505538 3 0.679117 18.479717 Converged root to diff. -0.000078 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.527586334692927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.8100 % Double Excitation Contribution : 73.1900 % ||T1||/||T2|| : 0.6052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.500223 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.615378 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.392619 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.392619 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.172961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.103557 Printed all double excitations greater than 0.171102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.4153 % Double Excitation Contribution : 28.5847 % ||T1||/||T2|| : 1.5806 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 | | 0.179189 | | 3 2 | 1 1 | 31 | | 0.179189 | | 4 1 | 1 5 | 25 | | 0.800568 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.401438 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.168910 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.168910 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.119804 | | 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.128814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.169015 Printed all double excitations greater than 0.106929 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.9516 % Double Excitation Contribution : 60.0484 % ||T1||/||T2|| : 0.8157 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 | | -0.419651 | | 2 3 | 2 1 | 47 | | 0.140342 | | 3 2 | 1 1 | 31 | | 0.419651 | | 3 2 | 2 1 | 32 | | -0.140342 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.525409 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.525409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.126415 Printed all double excitations greater than 0.154982 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= 0.643317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.504298 13.722648 2 0.643464 17.509536 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= 0.643464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.504297 13.722612 2 0.643463 17.509521 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 -123.563240393005984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.9274 % Double Excitation Contribution : 73.0726 % ||T1||/||T2|| : 0.6070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.501386 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.614578 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.392474 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.392474 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.173077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.103783 Printed all double excitations greater than 0.170965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.3851 % Double Excitation Contribution : 28.6149 % ||T1||/||T2|| : 1.5795 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 | | 0.179848 | | 3 2 | 1 1 | 31 | | 0.179848 | | 4 1 | 1 5 | 25 | | 0.800024 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.401453 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.169619 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.169619 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.119624 | | 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.128754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.168979 Printed all double excitations greater than 0.106986 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.504297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505485 13.754957 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.505485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505476 13.754696 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.701227680686145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.3643 % Double Excitation Contribution : 72.6357 % ||T1||/||T2|| : 0.6138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.505675 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.611836 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.391792 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.391792 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.173258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.104622 Printed all double excitations greater than 0.170453 ******************************************************************************* -------------------------- 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= 0.676076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5160931192 14.0436081547 2 0.5770907505 15.7034381346 3 0.6712369110 18.2652854801 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.690610336284863 @@ 4 2 -123.629612705032883 @@ 4 3 -123.535466544524112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7311 % Double Excitation Contribution (+/-): 0.4857 % / 89.7832 % ||T1||/||T2|| : 0.3283 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 | | 0.197268 | | 2 3 | 2 1 | 47 | | -0.095108 | | 3 2 | 1 1 | 31 | | -0.197268 | | 3 2 | 2 1 | 32 | | 0.095108 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.691012 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.429788 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.429788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.062389 Printed all double excitations greater than 0.190020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8945 % Double Excitation Contribution (+/-): 0.0981 % / 1.0074 % ||T1||/||T2|| : 9.4580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.982435 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.030586 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.030586 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.039395 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.038951 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.036377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198891 Printed all double excitations greater than 0.021029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5469 % Double Excitation Contribution (+/-): 0.4657 % / 6.9874 % ||T1||/||T2|| : 3.5238 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 | | 0.605567 | | 2 3 | 2 1 | 47 | | -0.276411 | | 3 2 | 1 1 | 31 | | 0.605567 | | 3 2 | 2 1 | 32 | | -0.276411 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.162614 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.162614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.192403 Printed all double excitations greater than 0.054601 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= 0.671237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516148 14.045094 2 0.577093 15.703511 3 0.671230 18.265105 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.535473172206096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7311 % Double Excitation Contribution (+/-): 0.4857 % / 89.7832 % ||T1||/||T2|| : 0.3283 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 | | 0.197268 | | 2 3 | 2 1 | 47 | | -0.095108 | | 3 2 | 1 1 | 31 | | -0.197268 | | 3 2 | 2 1 | 32 | | 0.095108 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.691012 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.429788 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.429788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.062389 Printed all double excitations greater than 0.190020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8945 % Double Excitation Contribution (+/-): 0.0981 % / 1.0074 % ||T1||/||T2|| : 9.4582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.982432 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.030582 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.030582 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.039395 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.038951 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.036376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198891 Printed all double excitations greater than 0.021028 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5469 % Double Excitation Contribution (+/-): 0.4657 % / 6.9874 % ||T1||/||T2|| : 3.5238 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 | | 0.605567 | | 2 3 | 2 1 | 47 | | -0.276411 | | 3 2 | 1 1 | 31 | | 0.605567 | | 3 2 | 2 1 | 32 | | -0.276411 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.162614 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.162614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.192403 Printed all double excitations greater than 0.054601 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= 0.577093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517267 14.075561 2 0.577189 15.706119 Converged root to diff. -0.000096 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.629514199425898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8202 % Double Excitation Contribution (+/-): 0.4819 % / 89.6979 % ||T1||/||T2|| : 0.3300 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 | | 0.198135 | | 2 3 | 2 1 | 47 | | -0.095633 | | 3 2 | 1 1 | 31 | | -0.198135 | | 3 2 | 2 1 | 32 | | 0.095633 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.690037 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.430048 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.430048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.062674 Printed all double excitations greater than 0.189926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8991 % Double Excitation Contribution (+/-): 0.0975 % / 1.0034 % ||T1||/||T2|| : 9.4782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.982444 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.030508 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.030508 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.039292 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.038909 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.036349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020985 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.517267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517939 14.093833 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.517939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517932 14.093649 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.688771371001025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8739 % Double Excitation Contribution (+/-): 0.4797 % / 89.6463 % ||T1||/||T2|| : 0.3310 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 | | 0.198662 | | 2 3 | 2 1 | 47 | | -0.095937 | | 3 2 | 1 1 | 31 | | -0.198662 | | 3 2 | 2 1 | 32 | | 0.095937 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.689497 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.430175 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.430175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.062846 Printed all double excitations greater than 0.189869 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -123.8418027462 Total MP2 energy: -124.1847933181 Total CC2 energy: -124.1872129545 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3159954 | 8.59867 | 69352.970 | 97.39 | | ^1A1 | 2 | 0.3972503 | 10.80973 | 87186.358 | 98.04 | | ^1A1 | 3 | 0.6040132 | 16.43604 | 132565.582 | 96.16 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2865908 | 7.79853 | 62899.399 | 99.47 | | ^3A1 | 2 | 0.3401274 | 9.25534 | 74649.330 | 99.69 | | ^3A1 | 3 | 0.5727723 | 15.58593 | 125708.984 | 99.52 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2797647 | 7.61278 | 61401.246 | 97.00 | | ^1B1 | 2 | 0.4446639 | 12.09992 | 97592.439 | 97.41 | | ^1B1 | 3 | 0.7274657 | 19.79535 | 159660.259 | 95.11 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1893393 | 5.15219 | 41555.180 | 99.69 | | ^3B1 | 2 | 0.3977663 | 10.82377 | 87299.609 | 99.54 | | ^3B1 | 3 | 0.7114112 | 19.35848 | 156136.718 | 98.33 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2797647 | 7.61278 | 61401.246 | 97.00 | | ^1B2 | 2 | 0.4446639 | 12.09992 | 97592.439 | 97.41 | | ^1B2 | 3 | 0.7274657 | 19.79535 | 159660.259 | 95.11 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1893393 | 5.15219 | 41555.180 | 99.69 | | ^3B2 | 2 | 0.3977663 | 10.82377 | 87299.609 | 99.54 | | ^3B2 | 3 | 0.7114112 | 19.35848 | 156136.718 | 98.33 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6040136 | 16.43605 | 132565.655 | 95.06 | | ^1A2 | 2 | 0.6937276 | 18.87729 | 152255.602 | 95.97 | | ^1A2 | 3 | 0.6951967 | 18.91726 | 152578.035 | 95.44 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5786689 | 15.74638 | 127003.146 | 99.63 | | ^3A2 | 2 | 0.6795217 | 18.49072 | 149137.764 | 98.74 | | ^3A2 | 3 | 0.6925261 | 18.84459 | 151991.918 | 98.48 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.8712175708 2 ^1A1 -123.7899626736 3 ^1A1 -123.5831997148 1 ^3A1 -123.9006222015 2 ^3A1 -123.8470855768 3 ^3A1 -123.6144406745 1 ^1B1 -123.9074482889 2 ^1B1 -123.7425490792 3 ^1B1 -123.4597472826 1 ^3B1 -123.9978736215 2 ^3B1 -123.7894466647 3 ^3B1 -123.4758017132 1 ^1B2 -123.9074482889 2 ^1B2 -123.7425490792 3 ^1B2 -123.4597472826 1 ^3B2 -123.9978736215 2 ^3B2 -123.7894466647 3 ^3B2 -123.4758017132 1 ^1A2 -123.5831993829 2 ^1A2 -123.4934853796 3 ^1A2 -123.4920162665 1 ^3A2 -123.6085440392 2 ^3A2 -123.5076912985 3 ^3A2 -123.4946868139 Total SCF energy: -123.8418027462 Total RSTAR energy: -124.1872129545 Total CCSD energy: -124.1974225232 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3156797 | 8.59008 | 69283.693 | 95.72 | | ^1A1 | 2 | 0.3929595 | 10.69297 | 86244.636 | 95.78 | | ^1A1 | 3 | 0.5324227 | 14.48796 | 116853.271 | 48.27 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2885219 | 7.85108 | 63323.239 | 99.14 | | ^3A1 | 2 | 0.3431819 | 9.33846 | 75319.731 | 99.41 | | ^3A1 | 3 | 0.5737831 | 15.61343 | 125930.841 | 99.11 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2775683 | 7.55302 | 60919.208 | 94.75 | | ^1B1 | 2 | 0.4415348 | 12.01477 | 96905.683 | 94.00 | | ^1B1 | 3 | 0.6720196 | 18.28658 | 147491.246 | 20.99 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1923956 | 5.23535 | 42225.957 | 99.47 | | ^3B1 | 2 | 0.3980549 | 10.83163 | 87362.960 | 99.09 | | ^3B1 | 3 | 0.6702382 | 18.23811 | 147100.279 | 30.04 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2775683 | 7.55302 | 60919.208 | 94.75 | | ^1B2 | 2 | 0.4415348 | 12.01477 | 96905.683 | 94.00 | | ^1B2 | 3 | 0.6720196 | 18.28658 | 147491.246 | 20.99 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1923956 | 5.23535 | 42225.957 | 99.47 | | ^3B2 | 2 | 0.3980549 | 10.83163 | 87362.960 | 99.09 | | ^3B2 | 3 | 0.6702382 | 18.23811 | 147100.279 | 30.04 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5324220 | 14.48794 | 116853.115 | 40.45 | | ^1A2 | 2 | 0.6558834 | 17.84750 | 143949.766 | 67.20 | | ^1A2 | 3 | 0.6907811 | 18.79711 | 151608.928 | 85.73 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5578028 | 15.17859 | 122423.568 | 16.03 | | ^3A2 | 2 | 0.5783318 | 15.73721 | 126929.160 | 99.09 | | ^3A2 | 3 | 0.6760758 | 18.39696 | 148381.476 | 97.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.8817427866 2 ^1A1 -123.8044630429 3 ^1A1 -123.6649998417 1 ^3A1 -123.9089006150 2 ^3A1 -123.8542405749 3 ^3A1 -123.6236393883 1 ^1B1 -123.9198541857 2 ^1B1 -123.7558877375 3 ^1B1 -123.5254029514 1 ^3B1 -124.0050269045 2 ^3B1 -123.7993675872 3 ^3B1 -123.5271843285 1 ^1B2 -123.9198541857 2 ^1B2 -123.7558877375 3 ^1B2 -123.5254029514 1 ^3B2 -124.0050269045 2 ^3B2 -123.7993675872 3 ^3B2 -123.5271843285 1 ^1A2 -123.6650005516 2 ^1A2 -123.5415391259 3 ^1A2 -123.5066414115 1 ^3A2 -123.6396197005 2 ^3A2 -123.6190907103 3 ^3A2 -123.5213467674 Total SCF energy: -123.8418027462 Total RSTAR energy: -124.1974225232 Total CC3 energy: -124.2067034555 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3130322 | 8.51804 | 68702.635 | 95.03 | | ^1A1 | 2 | 0.3913251 | 10.64850 | 85885.925 | 95.27 | | ^1A1 | 3 | 0.5054770 | 13.75473 | 110939.369 | 34.31 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2863424 | 7.79177 | 62844.887 | 99.00 | | ^3A1 | 2 | 0.3431566 | 9.33777 | 75314.174 | 99.33 | | ^3A1 | 3 | 0.5723745 | 15.57510 | 125621.690 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2759597 | 7.50925 | 60566.155 | 94.13 | | ^1B1 | 2 | 0.4397644 | 11.96660 | 96517.122 | 92.92 | | ^1B1 | 3 | 0.6312149 | 17.17623 | 138535.653 | 10.86 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1924596 | 5.23709 | 42239.994 | 99.40 | | ^3B1 | 2 | 0.3971043 | 10.80576 | 87154.315 | 98.96 | | ^3B1 | 3 | 0.6273019 | 17.06975 | 137676.848 | 14.45 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2759597 | 7.50925 | 60566.155 | 94.13 | | ^1B2 | 2 | 0.4397644 | 11.96660 | 96517.122 | 92.92 | | ^1B2 | 3 | 0.6312149 | 17.17623 | 138535.653 | 10.86 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1924596 | 5.23709 | 42239.994 | 99.40 | | ^3B2 | 2 | 0.3971043 | 10.80576 | 87154.315 | 98.96 | | ^3B2 | 3 | 0.6273019 | 17.06975 | 137676.848 | 14.45 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5054758 | 13.75470 | 110939.108 | 27.36 | | ^1A2 | 2 | 0.6434631 | 17.50952 | 141223.817 | 71.39 | | ^1A2 | 3 | 0.6791171 | 18.47972 | 149048.978 | 39.95 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5179321 | 14.09365 | 113672.952 | 9.87 | | ^3A2 | 2 | 0.5771893 | 15.70612 | 126678.398 | 98.90 | | ^3A2 | 3 | 0.6712303 | 18.26511 | 147318.018 | 92.55 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.8936712154 2 ^1A1 -123.8153783829 3 ^1A1 -123.7012264931 1 ^3A1 -123.9203610768 2 ^3A1 -123.8635468254 3 ^3A1 -123.6343289139 1 ^1B1 -123.9307437451 2 ^1B1 -123.7669390870 3 ^1B1 -123.5754885685 1 ^3B1 -124.0142438784 2 ^3B1 -123.8095991730 3 ^3B1 -123.5794015748 1 ^1B2 -123.9307437451 2 ^1B2 -123.7669390870 3 ^1B2 -123.5754885685 1 ^3B2 -124.0142438784 2 ^3B2 -123.8095991730 3 ^3B2 -123.5794015748 1 ^1A2 -123.7012276807 2 ^1A2 -123.5632403930 3 ^1A2 -123.5275863347 1 ^3A2 -123.6887713710 2 ^3A2 -123.6295141994 3 ^3A2 -123.5354731722 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 24874.006 2499.191 Date and time (Linux) : Wed Oct 9 16:22:42 2019 Host name : nazare022.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 hours 54 minutes 35 seconds Total wall time used in DALTON: 41 minutes 39 seconds Date and time (Linux) : Wed Oct 9 16:22:42 2019 Host name : nazare022.cluster