************************************************************************ *************** 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 15:42:19 2019 Host name : nazare066.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.500 ******************************************************************* *********** 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 0.91720642 Isotope 1 5 : 0.00000000 0.00000000 -1.58279358 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 -1.5827935776 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9172064224 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.199063 0.000000 1.000000 0.000000 IC 12.199063 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 41427.69 MHz ( 1.381879 cm-1) @ Nuclear repulsion energy : 18.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B pz 7 6 B pz 10 7 B pz 13 8 B dxx 14 9 B dyy 17 10 B dzz 19 11 B dxx 20 12 B dyy 23 13 B dzz 25 14 B fxxz 28 15 B fyyz 33 16 B fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 B px 5 34 B px 8 35 B px 11 36 B dxz 16 37 B dxz 22 38 B fxxx 26 39 B fxyy 29 40 B fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 B py 6 50 B py 9 51 B py 12 52 B dyz 18 53 B dyz 24 54 B fxxy 27 55 B fyyy 32 56 B fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 B dxy 15 66 B dxy 21 67 B fxyz 30 68 F dxy 50 69 F dxy 56 70 F fxyz 65 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.34088991 0.86645568 2.89018505 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 -26.384449 -7.702241 -1.716774 -0.800786 -0.399104 -0.181747 Huckel EWMO eigenvalues for symmetry : 2 -0.764906 -0.274994 Huckel EWMO eigenvalues for symmetry : 3 -0.764906 -0.274994 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:42:20 2019 Host name : nazare066.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 -123.990067623 1.69D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.995540 @ MULPOP B 0.50; F -0.50; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.138768443 3.88D-01 -1.49D-01 5 1 1 0 Virial theorem: -V/T = 2.003920 @ MULPOP B 0.17; F -0.17; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.149541063 1.68D-01 -1.08D-02 5 1 1 0 Virial theorem: -V/T = 1.999891 @ MULPOP B 0.19; F -0.19; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.151263490 6.29D-02 -1.72D-03 5 1 1 0 Virial theorem: -V/T = 2.002364 @ MULPOP B 0.17; F -0.17; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.151538363 1.52D-02 -2.75D-04 5 1 1 0 Virial theorem: -V/T = 2.001660 @ MULPOP B 0.18; F -0.18; ----------------------------------------------------------------------------- @ 6 -124.151572492 2.92D-03 -3.41D-05 5 1 1 0 Virial theorem: -V/T = 2.001685 @ MULPOP B 0.18; F -0.18; ----------------------------------------------------------------------------- @ 7 -124.151573458 3.20D-04 -9.66D-07 5 1 1 0 Virial theorem: -V/T = 2.001701 @ MULPOP B 0.18; F -0.18; ----------------------------------------------------------------------------- @ 8 -124.151573478 5.28D-05 -1.95D-08 5 1 1 0 Virial theorem: -V/T = 2.001699 @ MULPOP B 0.18; F -0.18; ----------------------------------------------------------------------------- @ 9 -124.151573478 5.54D-06 -4.11D-10 5 1 1 0 Virial theorem: -V/T = 2.001699 @ MULPOP B 0.18; F -0.18; ----------------------------------------------------------------------------- @ 10 -124.151573478 1.14D-06 -4.83D-12 5 1 1 0 Virial theorem: -V/T = 2.001699 @ MULPOP B 0.18; F -0.18; ----------------------------------------------------------------------------- @ 11 -124.151573478 2.65D-07 -1.71D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.151573478181 2.65D-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 -26.36387262 -7.72289999 -1.66866552 -0.82817818 -0.41220166 0.16973576 0.21688063 0.49986638 0.53784761 0.73237503 0.78048189 1.02516275 1.13810402 1.77442099 1.82704054 2.01713943 2.02585719 2.49178215 2.52378067 2.89567125 3.19354453 3.63215349 4.61061793 5.55224786 6.59420215 2 B1 -0.72197965 0.08160334 0.30583580 0.65304877 0.99144248 1.17593404 1.89381315 1.90317095 2.16145827 2.44373710 3.21513621 4.21213231 7.33016688 7.54533994 9.07916532 9.41411373 3 B2 -0.72197965 0.08160334 0.30583580 0.65304877 0.99144248 1.17593404 1.89381315 1.90317095 2.16145827 2.44373710 3.21513621 4.21213231 7.33016688 7.54533994 9.07916532 9.41411373 4 A2 0.53784761 1.77442099 2.02585719 2.52378067 7.40953657 8.88943730 E(LUMO) : 0.08160334 au (symmetry 2) - E(HOMO) : -0.41220166 au (symmetry 1) ------------------------------------------ gap : 0.49380500 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.394 0.081 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.151573478181 @ Nuclear repulsion: 18.000000000000 @ Electronic energy: -142.151573478181 @ Final gradient norm: 0.000000265464 Date and time (Linux) : Wed Oct 9 15:42:20 2019 Host name : nazare066.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 0.0007 0.9983 -0.0213 0.0224 -0.0048 -0.0004 -0.0200 2 B :s 0.0025 -0.0045 0.1559 -0.4015 -0.8050 0.0443 0.3181 3 B :s -0.0000 0.0033 -0.0032 -0.0099 0.0123 0.5818 0.9214 4 B :s -0.0012 -0.0031 -0.0440 0.1556 -0.1663 -2.8224 -3.7767 5 B :pz -0.0007 0.0128 0.1976 -0.3738 0.5407 -0.4429 0.0535 6 B :pz 0.0034 -0.0086 -0.0606 0.1104 -0.0464 0.5562 -0.7343 7 B :pz 0.0005 -0.0041 -0.0659 0.1496 -0.1032 -0.9551 0.8945 8 B :dxx -0.0000 0.0000 -0.0075 0.0091 -0.0063 0.0740 0.1352 9 B :dyy -0.0000 0.0000 -0.0075 0.0091 -0.0063 0.0740 0.1352 10 B :dzz 0.0001 0.0017 0.0147 -0.0230 0.0152 0.0883 0.0939 11 B :dxx 0.0001 0.0013 -0.0082 0.0040 0.0014 0.4395 0.7031 12 B :dyy 0.0001 0.0013 -0.0082 0.0040 0.0014 0.4395 0.7031 13 B :dzz 0.0009 0.0014 0.0048 -0.0105 0.0237 0.4227 0.6971 14 B :fxxz -0.0002 -0.0001 -0.0014 0.0001 -0.0016 -0.0432 0.0533 15 B :fyyz -0.0002 -0.0001 -0.0014 0.0001 -0.0016 -0.0432 0.0533 16 B :fzzz -0.0001 0.0004 0.0048 -0.0066 0.0008 -0.0437 0.0390 17 F :s 0.9947 0.0006 -0.0063 0.0019 0.0033 0.0186 -0.0040 18 F :s -0.0181 0.0041 0.9292 0.2262 0.0971 0.2767 -0.0826 19 F :s 0.0068 -0.0012 0.0042 -0.0024 0.0000 -0.0956 0.0357 20 F :s -0.0033 -0.0005 -0.0640 0.1415 0.0124 0.8018 -0.2387 21 F :pz -0.0020 -0.0032 -0.0891 0.8511 -0.2345 0.0068 0.1362 22 F :pz 0.0009 0.0050 -0.0071 -0.0073 0.0011 -0.0754 -0.0919 23 F :pz 0.0021 0.0007 0.0264 -0.0555 -0.0056 0.0443 -0.0122 24 F :dxx 0.0014 -0.0003 0.0005 0.0014 -0.0005 -0.0103 0.0042 25 F :dyy 0.0014 -0.0003 0.0005 0.0014 -0.0005 -0.0103 0.0042 27 F :dxx 0.0029 -0.0004 0.0032 0.0001 -0.0013 -0.0741 0.0223 28 F :dyy 0.0029 -0.0004 0.0032 0.0001 -0.0013 -0.0741 0.0223 29 F :dzz 0.0028 -0.0012 0.0101 -0.0156 0.0015 -0.0692 0.0395 Orbital 8 9 10 11 12 13 14 1 B :s 0.1035 -0.0000 0.1998 -0.4538 -0.0014 0.0023 0.0000 2 B :s 0.2504 -0.0000 0.8819 -2.7651 -0.3267 0.1376 -0.0000 3 B :s -0.2889 0.0000 1.0078 1.4033 0.5609 0.2046 0.0000 4 B :s 1.0925 -0.0000 -2.7331 -2.6466 -1.3961 0.2478 -0.0000 5 B :pz -0.2545 -0.0000 0.5620 -0.4245 1.2980 3.2492 -0.0000 6 B :pz -0.8972 0.0000 2.2993 1.1452 -2.5439 -4.1476 0.0000 7 B :pz 1.0012 0.0000 -0.5507 0.3694 -0.5375 -0.0578 0.0000 8 B :dxx -0.0475 0.0248 0.1501 0.1854 0.0254 0.0312 -0.0929 9 B :dyy -0.0475 -0.0248 0.1501 0.1854 0.0254 0.0312 0.0929 10 B :dzz -0.0096 -0.0000 0.1716 0.2330 0.1343 -0.0566 0.0000 11 B :dxx -0.4685 -0.5115 0.4013 1.1745 0.6060 -0.0163 0.0948 12 B :dyy -0.4685 0.5115 0.4013 1.1745 0.6060 -0.0163 -0.0948 13 B :dzz 0.3691 0.0000 1.6182 1.6155 -0.2821 0.3384 0.0000 14 B :fxxz 0.0532 -0.0111 -0.0695 -0.0645 0.2013 0.3193 -0.4015 15 B :fyyz 0.0532 0.0111 -0.0695 -0.0645 0.2013 0.3193 0.4015 16 B :fzzz 0.1200 -0.0000 -0.0036 -0.0165 0.1832 0.2860 -0.0000 17 F :s 0.0156 0.0000 0.0735 0.0284 0.0195 -0.0046 0.0000 18 F :s 0.1623 0.0000 -0.1561 0.1542 0.1140 0.1435 0.0000 19 F :s 0.0904 0.0000 -0.1470 0.1414 0.0226 0.6491 0.0000 20 F :s -1.3285 -0.0000 -2.2553 -1.9520 0.7102 -3.5044 -0.0000 21 F :pz -0.4363 0.0000 0.1289 -0.1672 -0.2065 0.4326 0.0000 22 F :pz 0.0712 0.0000 -0.1826 0.2172 -1.1658 -0.0015 -0.0000 23 F :pz 0.2092 0.0000 1.7662 0.1723 1.4343 -0.0675 0.0000 24 F :dxx 0.0073 -0.0024 -0.0257 0.0127 -0.0035 0.0580 -0.0004 25 F :dyy 0.0073 0.0024 -0.0257 0.0127 -0.0035 0.0580 0.0004 26 F :dzz 0.0060 0.0000 -0.0108 0.0073 0.0056 0.0575 -0.0000 27 F :dxx 0.0776 -0.0091 -0.0736 0.1296 0.0144 0.4393 -0.1971 28 F :dyy 0.0776 0.0091 -0.0736 0.1296 0.0144 0.4393 0.1971 29 F :dzz 0.0469 0.0000 -0.1303 0.0559 0.0405 0.5868 0.0000 30 F :fxxz -0.0004 0.0004 0.0097 -0.0192 0.0796 0.0124 0.0026 31 F :fyyz -0.0004 -0.0004 0.0097 -0.0192 0.0796 0.0124 -0.0026 32 F :fzzz -0.0034 -0.0000 0.0168 -0.0125 0.0773 -0.0004 -0.0000 Orbital 15 1 B :s 0.0399 2 B :s -0.1357 3 B :s -2.3192 4 B :s 2.3773 5 B :pz 3.2942 6 B :pz -8.3130 7 B :pz -1.0718 8 B :dxx -0.2892 9 B :dyy -0.2892 10 B :dzz -0.4443 11 B :dxx -0.7810 12 B :dyy -0.7810 13 B :dzz -2.3499 14 B :fxxz 0.1682 15 B :fyyz 0.1682 16 B :fzzz 0.2413 17 F :s -0.3784 18 F :s -1.5854 19 F :s -0.9695 20 F :s 11.3208 21 F :pz 0.1136 22 F :pz 0.1231 23 F :pz -3.3356 24 F :dxx -0.0443 25 F :dyy -0.0443 26 F :dzz -0.0661 27 F :dxx -0.7935 28 F :dyy -0.7935 29 F :dzz -0.7518 30 F :fxxz 0.0154 31 F :fyyz 0.0154 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.2160 -0.7301 -0.2712 0.1366 -0.3485 4.6542 0.2745 2 B :px 0.0529 0.3401 -1.8169 0.0895 0.2438 -7.1570 -0.1454 3 B :px 0.0470 -0.5847 1.3523 0.0648 -0.3836 -0.6922 -0.0285 4 B :dxz -0.0297 0.0029 -0.0187 -0.0567 -0.0859 0.0241 -0.8580 5 B :dxz -0.0250 0.0015 0.0537 1.2810 -0.6968 -0.2649 0.6479 6 B :fxxx -0.0003 -0.0266 0.1158 -0.0011 -0.0266 0.4902 0.0709 7 B :fxyy -0.0003 -0.0266 0.1158 -0.0011 -0.0266 0.4902 0.0709 8 B :fxzz -0.0130 -0.0238 0.1224 0.0272 -0.1257 0.5053 -0.1809 9 F :px -0.9224 0.3025 0.0939 -0.2866 -0.2138 -0.0135 0.3280 10 F :px -0.0094 -0.0588 0.0146 -0.1510 -1.2928 -0.1723 0.0906 11 F :px -0.0039 0.1387 0.0209 -0.3751 2.0647 0.4926 -0.5255 12 F :dxz 0.0038 0.0023 0.0043 -0.0114 0.0162 0.0020 0.0144 13 F :dxz 0.0181 0.0058 0.0250 0.0221 0.0088 -0.0035 0.3679 14 F :fxxx 0.0005 0.0046 -0.0007 0.0110 0.0872 0.0103 -0.0024 15 F :fxyy 0.0005 0.0046 -0.0007 0.0110 0.0872 0.0103 -0.0024 16 F :fxzz -0.0018 0.0046 -0.0031 0.0102 0.0905 0.0119 -0.0006 Orbital 8 9 10 11 1 B :px -0.0000 -0.3587 -0.3235 0.0403 2 B :px 0.0000 0.2624 5.5580 -0.0389 3 B :px 0.0000 0.2302 -0.6049 -0.1784 4 B :dxz 0.0000 -0.6404 -0.0129 -0.6128 5 B :dxz -0.0000 0.7250 0.1687 -0.5043 6 B :fxxx 0.2041 -0.1170 -0.8727 0.0285 7 B :fxyy -0.6122 -0.1170 -0.8727 0.0285 8 B :fxzz -0.0000 0.6659 -0.7307 -0.6596 9 F :px -0.0000 0.0444 0.0492 0.7656 10 F :px 0.0000 -0.4194 0.0149 -1.0422 11 F :px 0.0000 -0.5286 -0.2907 0.8854 12 F :dxz -0.0000 -0.0242 0.0034 0.0026 13 F :dxz -0.0000 -0.0035 0.0517 -1.2898 14 F :fxxx 0.0013 0.0317 0.0003 0.0815 15 F :fxyy -0.0038 0.0317 0.0003 0.0815 16 F :fxzz 0.0000 0.0076 0.0037 0.0751 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.2160 -0.7301 -0.2712 0.1366 -0.3485 4.6542 0.2745 2 B :py 0.0529 0.3401 -1.8169 0.0895 0.2438 -7.1570 -0.1454 3 B :py 0.0470 -0.5847 1.3523 0.0648 -0.3836 -0.6922 -0.0285 4 B :dyz -0.0297 0.0029 -0.0187 -0.0567 -0.0859 0.0241 -0.8580 5 B :dyz -0.0250 0.0015 0.0537 1.2810 -0.6968 -0.2649 0.6479 6 B :fxxy -0.0003 -0.0266 0.1158 -0.0011 -0.0266 0.4902 0.0709 7 B :fyyy -0.0003 -0.0266 0.1158 -0.0011 -0.0266 0.4902 0.0709 8 B :fyzz -0.0130 -0.0238 0.1224 0.0272 -0.1257 0.5053 -0.1809 9 F :py -0.9224 0.3025 0.0939 -0.2866 -0.2138 -0.0135 0.3280 10 F :py -0.0094 -0.0588 0.0146 -0.1510 -1.2928 -0.1723 0.0906 11 F :py -0.0039 0.1387 0.0209 -0.3751 2.0647 0.4926 -0.5255 12 F :dyz 0.0038 0.0023 0.0043 -0.0114 0.0162 0.0020 0.0144 13 F :dyz 0.0181 0.0058 0.0250 0.0221 0.0088 -0.0035 0.3679 14 F :fxxy 0.0005 0.0046 -0.0007 0.0110 0.0872 0.0103 -0.0024 15 F :fyyy 0.0005 0.0046 -0.0007 0.0110 0.0872 0.0103 -0.0024 16 F :fyzz -0.0018 0.0046 -0.0031 0.0102 0.0905 0.0119 -0.0006 Orbital 8 9 10 11 1 B :py -0.0000 -0.3587 -0.3235 0.0403 2 B :py 0.0000 0.2624 5.5580 -0.0389 3 B :py 0.0000 0.2302 -0.6049 -0.1784 4 B :dyz -0.0000 -0.6404 -0.0129 -0.6128 5 B :dyz 0.0000 0.7250 0.1687 -0.5043 6 B :fxxy -0.6122 -0.1170 -0.8727 0.0285 7 B :fyyy 0.2041 -0.1170 -0.8727 0.0285 8 B :fyzz -0.0000 0.6659 -0.7307 -0.6596 9 F :py -0.0000 0.0444 0.0492 0.7656 10 F :py 0.0000 -0.4194 0.0149 -1.0422 11 F :py -0.0000 -0.5286 -0.2907 0.8854 12 F :dyz 0.0000 -0.0242 0.0034 0.0026 13 F :dyz -0.0000 -0.0035 0.0517 -1.2898 14 F :fxxy -0.0038 0.0317 0.0003 0.0815 15 F :fyyy 0.0013 0.0317 0.0003 0.0815 16 F :fyzz 0.0000 0.0076 0.0037 0.0751 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy 0.0497 -0.1858 1.1796 -0.0803 0.0614 0.0147 2 B :dxy -1.0230 0.1896 -0.6040 -0.1175 0.0028 0.0610 3 B :fxyz -0.0222 -0.8031 -0.1677 -0.6413 0.1406 0.1165 4 F :dxy -0.0049 -0.0007 -0.0015 -0.0062 -0.0814 1.1647 5 F :dxy -0.0182 -0.3942 -0.0058 0.9811 -0.0065 -0.6287 6 F :fxyz 0.0007 0.0051 -0.0100 0.0065 1.0069 0.0872 Total CPU time used in SIRIUS : 0.44 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:42:20 2019 Host name : nazare066.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -124.5048957724783776 Iter. 1: Coupled cluster CC2 energy : -124.5046175612742303 Iter. 2: Coupled cluster CC2 energy : -124.5092627265148906 Iter. 3: Coupled cluster CC2 energy : -124.5110615518701422 Iter. 4: Coupled cluster CC2 energy : -124.5109715396082066 Iter. 5: Coupled cluster CC2 energy : -124.5109693573360374 Iter. 6: Coupled cluster CC2 energy : -124.5109854678867833 Iter. 7: Coupled cluster CC2 energy : -124.5109866673272876 Iter. 8: Coupled cluster CC2 energy : -124.5109861376487856 Iter. 9: Coupled cluster CC2 energy : -124.5109861361803354 CC2 energy converged to within 0.10D-07 is -124.510986136180 Final 2-norm of the CC vector function: 3.36244635D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1515734782 Total MP2 energy: -124.5048957725 Total CC2 energy: -124.5109861362 +--------------------------------------------+ ! 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.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3582289033 9.7479043226 2 0.4097645863 11.1502615943 3 0.4146703977 11.2837555123 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.152757232887794 @@ 1 2 -124.101221549847580 @@ 1 3 -124.096315738480840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0379 % Double Excitation Contribution : 2.9621 % ||T1||/||T2|| : 5.7237 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 | | 0.923676 | | 1 1 | 2 5 | 110 | | -0.230251 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.060886 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.050342 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.035917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.197016 Printed all double excitations greater than 0.034421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1295 % Double Excitation Contribution : 5.8705 % ||T1||/||T2|| : 4.0043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.649403 | | 2 2 | 2 1 | 137 | | 0.212325 | | 3 3 | 1 1 | 151 | | -0.649405 | | 3 3 | 2 1 | 152 | | -0.212330 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.078694 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.054547 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.078696 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.054547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194041 Printed all double excitations greater than 0.048458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9633 % Double Excitation Contribution : 3.0367 % ||T1||/||T2|| : 5.6507 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 | | 0.925003 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.038520 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.072243 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.055484 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.055487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.196940 Printed all double excitations greater than 0.034852 -------------------------- 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.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3145311723 8.5588285750 2 0.3647049837 9.9241274358 3 0.3875170132 10.5448743345 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.196454963896841 @@ 1 2 -124.146281152443066 @@ 1 3 -124.123469122964082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4060 % Double Excitation Contribution (+/-): 0.1584 % / 0.4355 % ||T1||/||T2|| : 12.9367 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 | | 0.938041 | | 1 1 | 3 5 | 111 | | 0.317748 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.025166 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.023929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199405 Printed all double excitations greater than 0.015414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5731 % Double Excitation Contribution (+/-): 0.1057 % / 0.3213 % ||T1||/||T2|| : 15.2722 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 | | 0.966841 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.017477 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.018250 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.013236 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.013237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.199573 Printed all double excitations greater than 0.013068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0967 % Double Excitation Contribution (+/-): 0.9382 % / 0.9651 % ||T1||/||T2|| : 7.1792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.648761 | | 2 2 | 2 1 | 137 | | 0.213988 | | 3 3 | 1 1 | 151 | | 0.648567 | | 3 3 | 2 1 | 152 | | 0.213931 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.057154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198088 Printed all double excitations greater than 0.027592 ******************************************************************************* -------------------------- 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. 76 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2353501895 6.4042044312 2 0.4407969264 11.9946945233 3 0.5206154514 14.1666670743 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.275635946648222 @@ 2 2 -124.070189209764649 @@ 2 3 -123.990370684757892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1097 % Double Excitation Contribution : 2.8903 % ||T1||/||T2|| : 5.7964 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 | | 0.942315 | | 2 1 | 2 5 | 62 | | 0.246591 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.051286 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.061816 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.037389 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.045613 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.045613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197088 Printed all double excitations greater than 0.034002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6909 % Double Excitation Contribution : 3.3091 % ||T1||/||T2|| : 5.4055 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 | | -0.261811 | | 2 1 | 2 5 | 62 | | 0.934156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.057364 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.108460 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.040685 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.045580 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.043850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196663 Printed all double excitations greater than 0.036382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4634 % Double Excitation Contribution : 6.5366 % ||T1||/||T2|| : 3.7813 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 | | -0.218551 | | 2 1 | 1 4 | 46 | | 0.886011 | | 2 1 | 2 4 | 47 | | 0.266296 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.066308 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.091613 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.083238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.193353 Printed all double excitations greater than 0.051133 ******************************************************************************* -------------------------- 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. 76 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1237596171 3.3676704906 2 0.4248926613 11.5619174545 3 0.4940148894 13.4428289604 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.387226519080144 @@ 2 2 -124.086093474886425 @@ 2 3 -124.016971246797979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6924 % Double Excitation Contribution (+/-): 0.0691 % / 0.2385 % ||T1||/||T2|| : 18.0013 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 | | 0.915308 | | 2 1 | 2 5 | 62 | | 0.391090 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.012906 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.013187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199692 Printed all double excitations greater than 0.011093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4289 % Double Excitation Contribution (+/-): 0.1156 % / 0.4555 % ||T1||/||T2|| : 13.1942 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 | | -0.386671 | | 2 1 | 2 5 | 62 | | 0.907016 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.023700 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.025026 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.018948 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.015627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199428 Printed all double excitations greater than 0.015115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7946 % Double Excitation Contribution (+/-): 0.6757 % / 1.5297 % ||T1||/||T2|| : 6.6591 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 | | 0.914210 | | 2 1 | 2 4 | 47 | | 0.336337 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.041213 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.038418 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.042248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197782 Printed all double excitations greater than 0.029701 ******************************************************************************* -------------------------- 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. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2353501895 6.4042044312 2 0.4407969264 11.9946945233 3 0.5206154514 14.1666670743 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.275635946648208 @@ 3 2 -124.070189209764621 @@ 3 3 -123.990370684757892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1097 % Double Excitation Contribution : 2.8903 % ||T1||/||T2|| : 5.7964 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 | | 0.942315 | | 3 1 | 2 5 | 62 | | 0.246591 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.051286 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.061816 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.037389 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.045613 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.045613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197088 Printed all double excitations greater than 0.034002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6909 % Double Excitation Contribution : 3.3091 % ||T1||/||T2|| : 5.4055 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 | | -0.261811 | | 3 1 | 2 5 | 62 | | 0.934156 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.057364 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.108460 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.040685 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.045580 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.043850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196663 Printed all double excitations greater than 0.036382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4634 % Double Excitation Contribution : 6.5366 % ||T1||/||T2|| : 3.7813 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 | | -0.218551 | | 3 1 | 1 4 | 46 | | 0.886011 | | 3 1 | 2 4 | 47 | | 0.266296 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.066308 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.083238 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.091613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.193353 Printed all double excitations greater than 0.051133 ******************************************************************************* -------------------------- 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. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1237596171 3.3676704906 2 0.4248926613 11.5619174545 3 0.4940148894 13.4428289604 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.387226519080144 @@ 3 2 -124.086093474886397 @@ 3 3 -124.016971246797979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6924 % Double Excitation Contribution (+/-): 0.0691 % / 0.2385 % ||T1||/||T2|| : 18.0013 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 | | 0.915308 | | 3 1 | 2 5 | 62 | | 0.391090 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.012906 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.013187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199692 Printed all double excitations greater than 0.011093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4289 % Double Excitation Contribution (+/-): 0.1156 % / 0.4555 % ||T1||/||T2|| : 13.1942 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 | | -0.386671 | | 3 1 | 2 5 | 62 | | 0.907016 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.015627 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.023700 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.025026 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.018948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199428 Printed all double excitations greater than 0.015115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7946 % Double Excitation Contribution (+/-): 0.6757 % / 1.5297 % ||T1||/||T2|| : 6.6591 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 | | 0.914210 | | 3 1 | 2 4 | 47 | | 0.336337 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.042248 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.041213 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.038418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197782 Printed all double excitations greater than 0.029701 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4097644695 11.1502584147 2 0.4098365764 11.1522205434 3 0.6353852250 17.2897114783 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.101221666696361 @@ 4 2 -124.101149559792233 @@ 4 3 -123.875600911199996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8604 % Double Excitation Contribution : 7.1396 % ||T1||/||T2|| : 3.6064 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 | | 0.645012 | | 2 3 | 2 1 | 47 | | 0.210890 | | 3 2 | 1 1 | 31 | | 0.645012 | | 3 2 | 2 1 | 32 | | 0.210890 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.074634 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.074634 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.081693 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.081693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.192728 Printed all double excitations greater than 0.053440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4545 % Double Excitation Contribution : 6.5455 % ||T1||/||T2|| : 3.7786 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 | | -0.646787 | | 2 3 | 2 1 | 47 | | -0.211278 | | 3 2 | 1 1 | 31 | | 0.646787 | | 3 2 | 2 1 | 32 | | 0.211278 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.071710 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.071710 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.071710 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.071710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.193344 Printed all double excitations greater than 0.051168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8857 % Double Excitation Contribution : 7.1143 % ||T1||/||T2|| : 3.6133 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 | | 0.957525 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.206731 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.056221 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.056221 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.057947 | | 2 1 3 1 | 6 14 1 3 | 51 68 | 15735 | -0.062622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.192754 Printed all double excitations greater than 0.053345 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3993314761 10.8663622230 2 0.4091296052 11.1329828777 3 0.6226814523 16.9440242398 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.111654660089727 @@ 4 2 -124.101856531017845 @@ 4 3 -123.888304683848432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8839 % Double Excitation Contribution (+/-): 0.5822 % / 1.5339 % ||T1||/||T2|| : 6.8012 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 | | 0.659042 | | 2 3 | 2 1 | 47 | | 0.216918 | | 3 2 | 1 1 | 31 | | 0.659042 | | 3 2 | 2 1 | 32 | | 0.216918 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.030974 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.030974 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.034572 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.034572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197873 Printed all double excitations greater than 0.029094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6477 % Double Excitation Contribution (+/-): 0.6110 % / 1.7414 % ||T1||/||T2|| : 6.4429 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 | | -0.661460 | | 2 3 | 2 1 | 47 | | -0.214830 | | 3 2 | 1 1 | 31 | | 0.661460 | | 3 2 | 2 1 | 32 | | 0.214830 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.033014 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.033014 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.040259 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.040259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197634 Printed all double excitations greater than 0.030674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5590 % Double Excitation Contribution (+/-): 0.0759 % / 0.3650 % ||T1||/||T2|| : 15.0259 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 | | 0.994952 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.020473 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.019132 | | 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | 0.020067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199559 Printed all double excitations greater than 0.013281 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 : -124.5109861361803354 Iter. 1: Coupled cluster CCSD energy : -124.5069955411913867 Iter. 2: Coupled cluster CCSD energy : -124.5153990218249476 Iter. 3: Coupled cluster CCSD energy : -124.5175994845353245 Iter. 4: Coupled cluster CCSD energy : -124.5170962094765201 Iter. 5: Coupled cluster CCSD energy : -124.5171534768385015 Iter. 6: Coupled cluster CCSD energy : -124.5171192935267754 Iter. 7: Coupled cluster CCSD energy : -124.5171161797358366 Iter. 8: Coupled cluster CCSD energy : -124.5171154425176070 Iter. 9: Coupled cluster CCSD energy : -124.5171154414909154 CCSD energy converged to within 0.10D-07 is -124.517115441491 Final 2-norm of the CC vector function: 1.00109156D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1515734782 Total RSTAR energy: -124.5109861362 Total CCSD energy: -124.5171154415 +--------------------------------------------+ ! 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 0.3623136825 9.8590568201 2 0.4056657685 11.0387270870 3 0.4100912119 11.1591495271 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.154801758953553 @@ 1 2 -124.111449673008607 @@ 1 3 -124.107024229628237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2539 % Double Excitation Contribution : 4.7461 % ||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 | 1 5 | 109 | | 0.920499 | | 1 1 | 2 5 | 110 | | -0.246920 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.080212 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.057136 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.076123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.195196 Printed all double excitations greater than 0.043571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.9268 % Double Excitation Contribution : 27.0732 % ||T1||/||T2|| : 1.6412 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 | | -0.177534 | | 2 2 | 1 1 | 136 | | 0.556206 | | 2 2 | 2 1 | 137 | | 0.187376 | | 3 3 | 1 1 | 151 | | -0.556206 | | 3 3 | 2 1 | 152 | | -0.187376 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.250747 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.210749 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.250747 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.210749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.170794 Printed all double excitations greater than 0.104064 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5238 % Double Excitation Contribution : 10.4762 % ||T1||/||T2|| : 2.9233 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 | | 0.241336 | | 1 1 | 2 5 | 110 | | 0.885822 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.092796 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.082430 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.157679 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.082430 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.157679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.189234 Printed all double excitations greater than 0.064734 -------------------------- 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 0.3207400496 8.7277807219 2 0.3719684759 10.1217771130 3 0.3938707613 10.7177686147 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.196375391866567 @@ 1 2 -124.145146965543518 @@ 1 3 -124.123244680193565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0193 % Double Excitation Contribution (+/-): 0.1803 % / 0.8004 % ||T1||/||T2|| : 10.0482 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 | | 0.937860 | | 1 1 | 3 5 | 111 | | 0.313355 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.031996 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.036676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.019806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2088 % Double Excitation Contribution (+/-): 0.0961 % / 0.6951 % ||T1||/||T2|| : 11.1979 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 | | 0.965586 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.028037 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.026211 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.022376 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.030206 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.030206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199207 Printed all double excitations greater than 0.017790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0898 % Double Excitation Contribution (+/-): 0.7535 % / 1.1567 % ||T1||/||T2|| : 7.1660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.645916 | | 2 2 | 2 1 | 137 | | 0.218156 | | 3 3 | 1 1 | 151 | | 0.645769 | | 3 3 | 2 1 | 152 | | 0.218106 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.040152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.198081 Printed all double excitations greater than 0.027642 ******************************************************************************* -------------------------- 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 0.2358755154 6.4184992746 2 0.4379624997 11.9175658496 3 0.5302775047 14.4295849188 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.281239926116328 @@ 2 2 -124.079152941763141 @@ 2 3 -123.986837936773938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7878 % Double Excitation Contribution : 5.2122 % ||T1||/||T2|| : 4.2645 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 | | 0.929673 | | 2 1 | 2 5 | 62 | | 0.250538 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.085664 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.105238 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.051013 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.063314 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.063314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.194718 Printed all double excitations greater than 0.045660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7961 % Double Excitation Contribution : 9.2039 % ||T1||/||T2|| : 3.1409 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 | | -0.253696 | | 2 1 | 2 5 | 62 | | 0.904008 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.073287 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.225557 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.075851 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.076128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190574 Printed all double excitations greater than 0.060676 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3049 % Double Excitation Contribution : 9.6951 % ||T1||/||T2|| : 3.0520 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 | | -0.296377 | | 2 1 | 1 4 | 46 | | 0.845872 | | 2 1 | 2 4 | 47 | | 0.265666 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.106890 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.067805 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.105294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.190058 Printed all double excitations greater than 0.062274 ******************************************************************************* -------------------------- 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 0.1301754906 3.5422552885 2 0.4294222904 11.6851749328 3 0.5033856861 13.6978213090 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.386939950923818 @@ 2 2 -124.087693151074618 @@ 2 3 -124.013729755438348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4936 % Double Excitation Contribution (+/-): 0.0710 % / 0.4354 % ||T1||/||T2|| : 14.0170 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 | | 0.914360 | | 2 1 | 2 5 | 62 | | 0.390881 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023572 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.016570 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.022679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.014232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9116 % Double Excitation Contribution (+/-): 0.1258 % / 0.9625 % ||T1||/||T2|| : 9.5332 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 | | -0.385372 | | 2 1 | 2 5 | 62 | | 0.906950 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022581 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.041711 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.037342 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.036685 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.026512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6633 % Double Excitation Contribution (+/-): 0.5254 % / 1.8112 % ||T1||/||T2|| : 6.4649 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 | | 0.909193 | | 2 1 | 2 4 | 47 | | 0.344091 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.030678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197649 Printed all double excitations greater than 0.030572 ******************************************************************************* -------------------------- 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 0.2358755154 6.4184992746 2 0.4379624997 11.9175658496 3 0.5302775047 14.4295849188 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.281239926116314 @@ 3 2 -124.079152941763127 @@ 3 3 -123.986837936773924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7878 % Double Excitation Contribution : 5.2122 % ||T1||/||T2|| : 4.2645 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 | | 0.929673 | | 3 1 | 2 5 | 62 | | 0.250538 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.085664 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.105238 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.051013 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063314 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.063314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.194718 Printed all double excitations greater than 0.045660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7961 % Double Excitation Contribution : 9.2039 % ||T1||/||T2|| : 3.1409 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 | | -0.253696 | | 3 1 | 2 5 | 62 | | 0.904008 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.073287 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.225557 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.075851 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.076128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190574 Printed all double excitations greater than 0.060676 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3049 % Double Excitation Contribution : 9.6951 % ||T1||/||T2|| : 3.0520 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 | | -0.296377 | | 3 1 | 1 4 | 46 | | 0.845872 | | 3 1 | 2 4 | 47 | | 0.265666 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.106890 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.105294 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.067805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.190058 Printed all double excitations greater than 0.062274 ******************************************************************************* -------------------------- 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 0.1301754906 3.5422552885 2 0.4294222904 11.6851749328 3 0.5033856861 13.6978213090 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.386939950923804 @@ 3 2 -124.087693151074603 @@ 3 3 -124.013729755438334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4936 % Double Excitation Contribution (+/-): 0.0710 % / 0.4354 % ||T1||/||T2|| : 14.0170 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 | | 0.914360 | | 3 1 | 2 5 | 62 | | 0.390881 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023572 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.016570 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.022679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.014232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9116 % Double Excitation Contribution (+/-): 0.1258 % / 0.9625 % ||T1||/||T2|| : 9.5332 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 | | -0.385372 | | 3 1 | 2 5 | 62 | | 0.906950 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022581 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.026512 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.041711 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.037342 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.036685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6633 % Double Excitation Contribution (+/-): 0.5254 % / 1.8112 % ||T1||/||T2|| : 6.4649 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 | | 0.909193 | | 3 1 | 2 4 | 47 | | 0.344091 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.030678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197649 Printed all double excitations greater than 0.030572 ******************************************************************************* -------------------------- 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 0.4056647116 11.0386983289 2 0.4206666093 11.4469207291 3 0.4529785984 12.3261746803 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.111450729847647 @@ 4 2 -124.096448832222293 @@ 4 3 -124.064136843079737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.3326 % Double Excitation Contribution : 35.6674 % ||T1||/||T2|| : 1.3430 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 | | 0.522413 | | 2 3 | 2 1 | 47 | | 0.175971 | | 3 2 | 1 1 | 31 | | 0.522413 | | 3 2 | 2 1 | 32 | | 0.175971 | | 4 1 | 1 5 | 25 | | -0.166738 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.471031 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.197946 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.197946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.160415 Printed all double excitations greater than 0.119444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5775 % Double Excitation Contribution : 6.4225 % ||T1||/||T2|| : 3.8171 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 | | -0.644811 | | 2 3 | 2 1 | 47 | | -0.215054 | | 3 2 | 1 1 | 31 | | 0.644811 | | 3 2 | 2 1 | 32 | | 0.215054 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.055781 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.055781 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.055781 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.055781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.193471 Printed all double excitations greater than 0.050685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.5517 % Double Excitation Contribution : 63.4483 % ||T1||/||T2|| : 0.7590 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 | | -0.357807 | | 3 2 | 1 1 | 31 | | -0.357807 | | 4 1 | 1 5 | 25 | | -0.276536 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.666260 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.273748 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.273748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.120916 Printed all double excitations greater than 0.159309 ******************************************************************************* -------------------------- 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 0.4002121634 10.8903269433 2 0.4080450654 11.1034710486 3 0.4452692132 12.1163916360 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.116903278110044 @@ 4 2 -124.109070376128045 @@ 4 3 -124.071846228338600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5110 % Double Excitation Contribution (+/-): 0.6875 % / 17.8015 % ||T1||/||T2|| : 2.0997 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 | | -0.601693 | | 2 3 | 2 1 | 47 | | -0.201993 | | 3 2 | 1 1 | 31 | | 0.601693 | | 3 2 | 2 1 | 32 | | 0.201993 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.338148 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.147157 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.147157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.180567 Printed all double excitations greater than 0.085998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9369 % Double Excitation Contribution (+/-): 0.5160 % / 1.5471 % ||T1||/||T2|| : 6.8899 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 | | 0.656339 | | 2 3 | 2 1 | 47 | | 0.220958 | | 3 2 | 1 1 | 31 | | 0.656339 | | 3 2 | 2 1 | 32 | | 0.220958 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.005959 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.005959 | | 4 2 2 1 | 2 1 1 5 | 77 61 | (-) 6557 | 0.007039 | | 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.011531 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.014621 | | 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.007071 | | 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | 0.007451 | | 1 2 3 1 | 8 1 1 3 | 89 31 | (-) 3329 | 0.006091 | | 1 2 3 1 | 25 1 1 3 | 106 31 | (-) 3346 | -0.006432 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.015535 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.007689 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.015535 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.007689 | | 3 1 1 2 | 1 4 3 1 | 31 79 | (-) 8455 | 0.006432 | | 3 1 1 2 | 1 8 5 1 | 61 83 | (-) 8917 | -0.007039 | | 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.007071 | | 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | 0.011531 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | 0.014621 | | 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | 0.007451 | | 3 1 1 2 | 1 20 3 1 | 31 95 | (-) 10183 | 0.006091 | | 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | -0.007216 | | 4 1 1 1 | 1 3 5 4 | 25 84 | (-) 16669 | -0.006974 | | 4 1 1 1 | 3 3 5 4 | 27 84 | (-) 16671 | -0.005901 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | -0.006067 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | 0.010474 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.021853 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.021710 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.023091 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | -0.017845 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.010517 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.009740 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.013463 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | 0.007059 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.009554 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.021845 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | 0.008919 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.009926 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.013515 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.011246 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.013845 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.010896 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.012854 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.011598 | | 4 1 1 1 | 6 7 1 4 | 6 88 | (+) 16890 | 0.009097 | | 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | -0.006269 | | 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | 0.006043 | | 4 1 1 1 | 3 7 2 4 | 9 88 | (-) 16893 | 0.006910 | | 4 1 1 1 | 2 18 2 5 | 8 126 | (-) 19172 | -0.006244 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.011756 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.016268 | | 4 1 1 1 | 1 18 3 5 | 13 126 | (+) 19177 | -0.008754 | | 4 1 1 1 | 1 18 3 5 | 13 126 | (-) 19177 | 0.011299 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | 0.008413 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | -0.010357 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.021845 | | 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | 0.008919 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | -0.013515 | | 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.013845 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.027155 | | 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | 0.010029 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | -0.016632 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.018940 | | 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.006391 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.010896 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.012854 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.011598 | | 4 1 1 1 | 3 21 4 5 | 21 129 | (+) 19365 | 0.009097 | | 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | -0.006269 | | 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | 0.006043 | | 4 1 1 1 | 6 21 4 5 | 24 129 | (-) 19368 | 0.006910 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.009159 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.011246 | | 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | -0.007216 | | 3 1 2 1 | 9 6 1 4 | 39 87 | (-) 16863 | 0.006920 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.009159 | | 3 1 2 1 | 10 17 1 5 | 40 125 | (-) 19144 | -0.006974 | | 3 1 2 1 | 12 17 1 5 | 42 125 | (-) 19146 | -0.005901 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | -0.006067 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | 0.010474 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.021853 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.021710 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | 0.023091 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.017845 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.010517 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.009740 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.013463 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | 0.007059 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.009554 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | -0.009926 | | 2 1 3 1 | 8 3 1 4 | 53 84 | (-) 16697 | -0.006244 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.011756 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.016268 | | 2 1 3 1 | 13 3 1 4 | 58 84 | (+) 16702 | -0.008754 | | 2 1 3 1 | 13 3 1 4 | 58 84 | (-) 16702 | 0.011299 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | 0.008413 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | -0.010357 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.027155 | | 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | 0.010029 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.016632 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.018940 | | 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.006391 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.008116 | | 2 1 3 1 | 9 20 1 5 | 54 128 | (-) 19338 | 0.006920 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.008116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197926 Printed all double excitations greater than 0.005745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5643 % Double Excitation Contribution (+/-): 0.6494 % / 26.7863 % ||T1||/||T2|| : 1.6263 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 | | -0.567926 | | 2 3 | 2 1 | 47 | | -0.186237 | | 3 2 | 1 1 | 31 | | 0.567926 | | 3 2 | 2 1 | 32 | | 0.186237 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.422849 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.181722 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.181722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.170369 Printed all double excitations greater than 0.104758 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 : -124.5171154414909154 Iter. 1: Coupled cluster CC3 energy : -124.5298818997791273 Iter. 2: Coupled cluster CC3 energy : -124.5293796793020533 Iter. 3: Coupled cluster CC3 energy : -124.5299959717515037 Iter. 4: Coupled cluster CC3 energy : -124.5301912941180547 Iter. 5: Coupled cluster CC3 energy : -124.5301705339376781 Iter. 6: Coupled cluster CC3 energy : -124.5301671471585792 Iter. 7: Coupled cluster CC3 energy : -124.5301687645698365 Iter. 8: Coupled cluster CC3 energy : -124.5301682170330793 Iter. 9: Coupled cluster CC3 energy : -124.5301682317219161 Iter. 10: Coupled cluster CC3 energy : -124.5301682241446031 CC3 energy converged to within 0.10D-07 is -124.530168224145 Final 2-norm of the CC vector function: 1.10350333D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1515734782 Total RSTAR energy: -124.5171154415 Total CC3 energy: -124.5301682241 +--------------------------------------------+ ! 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= 0.410091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3543751862 9.6430393450 2 0.3875421233 10.5455576157 3 0.4033125501 10.9746927571 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.175793037985656 @@ 1 2 -124.142626100806069 @@ 1 3 -124.126855674058405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9194 % Double Excitation Contribution : 6.0806 % ||T1||/||T2|| : 3.9301 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 | | 0.919564 | | 1 1 | 2 5 | 110 | | -0.226188 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.087939 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.059755 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.078848 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.056763 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.056450 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.056763 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.056450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.193824 Printed all double excitations greater than 0.049318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.6497 % Double Excitation Contribution : 52.3503 % ||T1||/||T2|| : 0.9540 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 | | -0.230728 | | 2 2 | 1 1 | 136 | | 0.430764 | | 2 2 | 2 1 | 137 | | 0.150280 | | 3 3 | 1 1 | 151 | | -0.430764 | | 3 3 | 2 1 | 152 | | -0.150280 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.371422 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.305180 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.371422 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.305180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.138057 Printed all double excitations greater than 0.144707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8641 % Double Excitation Contribution : 16.1359 % ||T1||/||T2|| : 2.2798 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 | | 0.191287 | | 1 1 | 2 5 | 110 | | 0.864874 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.095719 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.133766 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.196323 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.133766 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.196323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.183155 Printed all double excitations greater than 0.080339 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= 0.403313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354412 9.644039 2 0.387600 10.547127 3 0.403337 10.975368 Converged root to diff. -0.000025 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.126830876891560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9224 % Double Excitation Contribution : 6.0776 % ||T1||/||T2|| : 3.9311 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 | | 0.919549 | | 1 1 | 2 5 | 110 | | -0.226287 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.087917 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.059743 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.078843 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.056736 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.056426 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.056736 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.056426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.193827 Printed all double excitations greater than 0.049306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.6694 % Double Excitation Contribution : 52.3306 % ||T1||/||T2|| : 0.9544 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 | | -0.230766 | | 2 2 | 1 1 | 136 | | 0.430858 | | 2 2 | 2 1 | 137 | | 0.150306 | | 3 3 | 1 1 | 151 | | -0.430858 | | 3 3 | 2 1 | 152 | | -0.150306 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.371347 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.305153 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.371347 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.305153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.138086 Printed all double excitations greater than 0.144680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8682 % Double Excitation Contribution : 16.1318 % ||T1||/||T2|| : 2.2801 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 | | 0.191467 | | 1 1 | 2 5 | 110 | | 0.864836 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.095705 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.133744 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.196306 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.133744 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.196306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.183159 Printed all double excitations greater than 0.080329 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= 0.387600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354499 9.646418 2 0.387742 10.550987 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= 0.387742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354499 9.646402 2 0.387741 10.550966 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.142427342588789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9327 % Double Excitation Contribution : 6.0673 % ||T1||/||T2|| : 3.9347 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 | | 0.919581 | | 1 1 | 2 5 | 110 | | -0.226323 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.087865 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.059728 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.078831 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.056611 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.056326 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.056611 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.056326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.193838 Printed all double excitations greater than 0.049264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.8525 % Double Excitation Contribution : 52.1475 % ||T1||/||T2|| : 0.9579 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 | | -0.230486 | | 2 2 | 1 1 | 136 | | 0.431873 | | 2 2 | 2 1 | 137 | | 0.150634 | | 3 3 | 1 1 | 151 | | -0.431873 | | 3 3 | 2 1 | 152 | | -0.150634 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.370578 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.304602 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.370578 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.304602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.138351 Printed all double excitations greater than 0.144426 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.354499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354678 9.651266 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.354678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354677 9.651246 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.175491457655369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9542 % Double Excitation Contribution : 6.0458 % ||T1||/||T2|| : 3.9421 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 | | 0.919596 | | 1 1 | 2 5 | 110 | | -0.226657 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.087797 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.059700 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.078838 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.056301 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.056092 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.056301 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.056092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.193860 Printed all double excitations greater than 0.049176 -------------------------- 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= 0.393871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3141556391 8.5486097966 2 0.3695239017 10.0552568639 3 0.3908693705 10.6360966162 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.216012585070388 @@ 1 2 -124.160644322446998 @@ 1 3 -124.139298853659682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7162 % Double Excitation Contribution (+/-): 0.2492 % / 1.0346 % ||T1||/||T2|| : 8.7689 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 | | 0.939725 | | 1 1 | 3 5 | 111 | | 0.304180 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.033521 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.038396 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.023748 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.023506 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.023748 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.023506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198712 Printed all double excitations greater than 0.022661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0101 % Double Excitation Contribution (+/-): 0.1446 % / 0.8453 % ||T1||/||T2|| : 10.0012 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 | | 0.964259 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.029908 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.026889 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.022416 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.032479 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.032479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199008 Printed all double excitations greater than 0.019898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9968 % Double Excitation Contribution (+/-): 1.3602 % / 1.6430 % ||T1||/||T2|| : 5.6831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.637976 | | 2 2 | 2 1 | 137 | | 0.220417 | | 3 3 | 1 1 | 151 | | 0.637859 | | 3 3 | 2 1 | 152 | | 0.220376 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.064209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.196974 Printed all double excitations greater than 0.034659 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= 0.390869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314165 8.548869 2 0.369527 10.055347 3 0.390854 10.635679 Converged root to diff. 0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.139314188341871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7162 % Double Excitation Contribution (+/-): 0.2492 % / 1.0346 % ||T1||/||T2|| : 8.7689 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 | | 0.939725 | | 1 1 | 3 5 | 111 | | 0.304180 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.033521 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.038396 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.023747 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.023506 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.023747 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.023506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198712 Printed all double excitations greater than 0.022661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0100 % Double Excitation Contribution (+/-): 0.1447 % / 0.8453 % ||T1||/||T2|| : 10.0005 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 | | 0.964227 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.029907 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.026888 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.022415 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.032478 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.032478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.199008 Printed all double excitations greater than 0.019900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9969 % Double Excitation Contribution (+/-): 1.3601 % / 1.6430 % ||T1||/||T2|| : 5.6832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.637962 | | 2 2 | 2 1 | 137 | | 0.220410 | | 3 3 | 1 1 | 151 | | 0.637845 | | 3 3 | 2 1 | 152 | | 0.220369 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.064207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.196974 Printed all double excitations greater than 0.034659 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= 0.369527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314262 8.551511 2 0.369570 10.056524 Converged root to diff. -0.000043 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.160597752489693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7184 % Double Excitation Contribution (+/-): 0.2486 % / 1.0330 % ||T1||/||T2|| : 8.7766 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 | | 0.939729 | | 1 1 | 3 5 | 111 | | 0.304204 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.033502 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.038388 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.023708 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.023472 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.023708 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.023472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198714 Printed all double excitations greater than 0.022641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0113 % Double Excitation Contribution (+/-): 0.1442 % / 0.8445 % ||T1||/||T2|| : 10.0072 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 | | 0.964223 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.029901 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.026890 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.022414 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.032468 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.032468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019887 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314520 8.558529 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314519 8.558508 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.215648832477115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7272 % Double Excitation Contribution (+/-): 0.2465 % / 1.0264 % ||T1||/||T2|| : 8.8072 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 | | 0.939695 | | 1 1 | 3 5 | 111 | | 0.304447 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.033461 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.038359 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.023500 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.023313 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.023500 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.023313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022564 ******************************************************************************* -------------------------- 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= 0.530278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2331287169 6.3437550863 2 0.4327172524 11.7748354106 3 0.5157030912 14.0329949538 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.297039507230522 @@ 2 2 -124.097450971696972 @@ 2 3 -124.014465132912534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9730 % Double Excitation Contribution : 6.0270 % ||T1||/||T2|| : 3.9487 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 | | 0.928489 | | 2 1 | 2 5 | 62 | | 0.240551 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094280 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.111439 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.052834 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.064822 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.064822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.193879 Printed all double excitations greater than 0.049100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4295 % Double Excitation Contribution : 11.5705 % ||T1||/||T2|| : 2.7645 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 | | -0.238518 | | 2 1 | 2 5 | 62 | | 0.893027 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.081028 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.249795 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.078448 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.078354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.188074 Printed all double excitations greater than 0.068031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.0285 % Double Excitation Contribution : 21.9715 % ||T1||/||T2|| : 1.8845 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 | | -0.187769 | | 2 1 | 1 4 | 46 | | 0.800658 | | 2 1 | 2 4 | 47 | | 0.261132 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.120497 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.131460 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.235296 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.124809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9205 Printed all single excitations greater than 0.176668 Printed all double excitations greater than 0.093747 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= 0.515703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233173 6.344963 2 0.432771 11.776290 3 0.515836 14.036623 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= 0.515836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233173 6.344953 2 0.432770 11.776279 3 0.515835 14.036595 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.014332831377402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9776 % Double Excitation Contribution : 6.0224 % ||T1||/||T2|| : 3.9503 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 | | 0.928491 | | 2 1 | 2 5 | 62 | | 0.240615 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094229 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.111422 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.052825 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.064816 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.064816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.193884 Printed all double excitations greater than 0.049081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4444 % Double Excitation Contribution : 11.5556 % ||T1||/||T2|| : 2.7666 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 | | -0.238669 | | 2 1 | 2 5 | 62 | | 0.893088 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.080953 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.249707 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.078436 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.078356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.188090 Printed all double excitations greater than 0.067987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.1705 % Double Excitation Contribution : 21.8295 % ||T1||/||T2|| : 1.8923 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 | | -0.188449 | | 2 1 | 1 4 | 46 | | 0.801376 | | 2 1 | 2 4 | 47 | | 0.261292 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.120721 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.130597 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.233963 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.123924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9207 Printed all single excitations greater than 0.176828 Printed all double excitations greater than 0.093444 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= 0.432770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233413 6.351490 2 0.433059 11.784127 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= 0.433059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233412 6.351470 2 0.433058 11.784104 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.097110361701070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0055 % Double Excitation Contribution : 5.9945 % ||T1||/||T2|| : 3.9600 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 | | 0.928512 | | 2 1 | 2 5 | 62 | | 0.241010 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093977 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.111281 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.052777 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.064765 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.064765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.193913 Printed all double excitations greater than 0.048967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5400 % Double Excitation Contribution : 11.4600 % ||T1||/||T2|| : 2.7796 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 | | -0.239491 | | 2 1 | 2 5 | 62 | | 0.893484 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.080780 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.248909 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.078392 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.078318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.188191 Printed all double excitations greater than 0.067705 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233925 6.365423 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233924 6.365394 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.296244281089329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0652 % Double Excitation Contribution : 5.9348 % ||T1||/||T2|| : 3.9812 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 | | 0.928581 | | 2 1 | 2 5 | 62 | | 0.241801 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093416 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.110986 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.052606 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.064664 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.064664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.193974 Printed all double excitations greater than 0.048723 ******************************************************************************* -------------------------- 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= 0.503386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1303588291 3.5472441832 2 0.4249458869 11.5633657973 3 0.4915019940 13.3744495998 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.399809395067095 @@ 2 2 -124.105222337227943 @@ 2 3 -124.038666230105278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3718 % Double Excitation Contribution (+/-): 0.0910 % / 0.5372 % ||T1||/||T2|| : 12.5769 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 | | 0.916673 | | 2 1 | 2 5 | 62 | | 0.384328 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026704 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.016980 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.024635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5770 % Double Excitation Contribution (+/-): 0.1860 % / 1.2369 % ||T1||/||T2|| : 8.3232 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 | | -0.374318 | | 2 1 | 2 5 | 62 | | 0.911135 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.025041 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045212 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038213 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.038143 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.037739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023858 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1591 % Double Excitation Contribution (+/-): 2.1817 % / 6.6591 % ||T1||/||T2|| : 3.2111 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 | | 0.881092 | | 2 1 | 2 4 | 47 | | 0.337374 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.102074 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.119904 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.134849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.190955 Printed all double excitations greater than 0.059467 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= 0.491502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130375 3.547680 2 0.424971 11.564062 3 0.491640 13.378203 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= 0.491640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130375 3.547676 2 0.424971 11.564055 3 0.491640 13.378212 Converged root to diff. -0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.038527965511832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3721 % Double Excitation Contribution (+/-): 0.0910 % / 0.5370 % ||T1||/||T2|| : 12.5797 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 | | 0.916661 | | 2 1 | 2 5 | 62 | | 0.384359 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026705 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.016979 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.024637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5776 % Double Excitation Contribution (+/-): 0.1859 % / 1.2365 % ||T1||/||T2|| : 8.3250 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 | | -0.374405 | | 2 1 | 2 5 | 62 | | 0.911095 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.025012 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045223 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038217 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.038144 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.037732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198573 Printed all double excitations greater than 0.023853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3312 % Double Excitation Contribution (+/-): 2.1352 % / 6.5336 % ||T1||/||T2|| : 3.2459 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 | | 0.881897 | | 2 1 | 2 4 | 47 | | 0.337713 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.100376 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.118349 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.132677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.191135 Printed all double excitations greater than 0.058886 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= 0.424971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130480 3.550551 2 0.425211 11.570569 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= 0.425211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130480 3.550545 2 0.425210 11.570556 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 -124.104958088712237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3752 % Double Excitation Contribution (+/-): 0.0904 % / 0.5343 % ||T1||/||T2|| : 12.6120 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 | | 0.916585 | | 2 1 | 2 5 | 62 | | 0.384568 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026650 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.016962 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.024607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199374 Printed all double excitations greater than 0.015808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5918 % Double Excitation Contribution (+/-): 0.1833 % / 1.2249 % ||T1||/||T2|| : 8.3675 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 | | -0.374941 | | 2 1 | 2 5 | 62 | | 0.910911 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.024642 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045129 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038181 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.038120 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.037296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198587 Printed all double excitations greater than 0.023733 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130875 3.561286 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130875 3.561278 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 -124.399293657371231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3872 % Double Excitation Contribution (+/-): 0.0885 % / 0.5243 % ||T1||/||T2|| : 12.7356 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 | | 0.916308 | | 2 1 | 2 5 | 62 | | 0.385331 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026420 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.016911 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.024486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015656 ******************************************************************************* -------------------------- 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= 0.530278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2331287169 6.3437550863 2 0.4327172524 11.7748354106 3 0.5157030912 14.0329949538 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.297039507230508 @@ 3 2 -124.097450971696958 @@ 3 3 -124.014465132912534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9730 % Double Excitation Contribution : 6.0270 % ||T1||/||T2|| : 3.9487 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 | | 0.928489 | | 3 1 | 2 5 | 62 | | 0.240551 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094280 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.111439 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.052834 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.064822 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.064822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.193879 Printed all double excitations greater than 0.049100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4295 % Double Excitation Contribution : 11.5705 % ||T1||/||T2|| : 2.7645 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 | | -0.238518 | | 3 1 | 2 5 | 62 | | 0.893027 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.081028 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.249795 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.078448 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.078354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.188074 Printed all double excitations greater than 0.068031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.0285 % Double Excitation Contribution : 21.9715 % ||T1||/||T2|| : 1.8845 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 | | -0.187769 | | 3 1 | 1 4 | 46 | | 0.800658 | | 3 1 | 2 4 | 47 | | 0.261132 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.120497 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.235296 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.131460 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.124809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9205 Printed all single excitations greater than 0.176668 Printed all double excitations greater than 0.093747 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= 0.515703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233173 6.344963 2 0.432771 11.776290 3 0.515836 14.036623 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= 0.515836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233173 6.344953 2 0.432770 11.776279 3 0.515835 14.036595 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.014332831377388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9776 % Double Excitation Contribution : 6.0224 % ||T1||/||T2|| : 3.9503 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 | | 0.928491 | | 3 1 | 2 5 | 62 | | 0.240615 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094229 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.111422 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.052825 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.064816 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.064816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.193884 Printed all double excitations greater than 0.049081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4444 % Double Excitation Contribution : 11.5556 % ||T1||/||T2|| : 2.7666 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 | | -0.238669 | | 3 1 | 2 5 | 62 | | 0.893088 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.080953 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.249707 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.078436 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.078356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.188090 Printed all double excitations greater than 0.067987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.1705 % Double Excitation Contribution : 21.8295 % ||T1||/||T2|| : 1.8923 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 | | -0.188449 | | 3 1 | 1 4 | 46 | | 0.801376 | | 3 1 | 2 4 | 47 | | 0.261292 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.120721 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.233963 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.130597 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.123924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9207 Printed all single excitations greater than 0.176828 Printed all double excitations greater than 0.093444 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= 0.432770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233413 6.351490 2 0.433059 11.784127 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= 0.433059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233412 6.351470 2 0.433058 11.784104 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.097110361701056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0055 % Double Excitation Contribution : 5.9945 % ||T1||/||T2|| : 3.9600 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 | | 0.928512 | | 3 1 | 2 5 | 62 | | 0.241010 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093977 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.111281 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.052777 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.064765 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.064765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.193913 Printed all double excitations greater than 0.048967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5400 % Double Excitation Contribution : 11.4600 % ||T1||/||T2|| : 2.7796 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 | | -0.239491 | | 3 1 | 2 5 | 62 | | 0.893484 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.080780 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.248909 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.078392 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.078318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.188191 Printed all double excitations greater than 0.067705 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233925 6.365423 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233924 6.365394 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.296244281089329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0652 % Double Excitation Contribution : 5.9348 % ||T1||/||T2|| : 3.9812 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 | | 0.928581 | | 3 1 | 2 5 | 62 | | 0.241801 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093416 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.110986 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.052606 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.064664 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.064664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.193974 Printed all double excitations greater than 0.048723 ******************************************************************************* -------------------------- 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= 0.503386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1303588291 3.5472441832 2 0.4249458869 11.5633657973 3 0.4915019940 13.3744495998 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.399809395067095 @@ 3 2 -124.105222337227914 @@ 3 3 -124.038666230105278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3718 % Double Excitation Contribution (+/-): 0.0910 % / 0.5372 % ||T1||/||T2|| : 12.5769 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 | | 0.916673 | | 3 1 | 2 5 | 62 | | 0.384328 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026704 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.016980 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.024635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5770 % Double Excitation Contribution (+/-): 0.1860 % / 1.2369 % ||T1||/||T2|| : 8.3232 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 | | -0.374318 | | 3 1 | 2 5 | 62 | | 0.911135 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.037739 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045212 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038213 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.038143 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.025041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023858 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1591 % Double Excitation Contribution (+/-): 2.1817 % / 6.6591 % ||T1||/||T2|| : 3.2111 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 | | 0.881092 | | 3 1 | 2 4 | 47 | | 0.337374 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.119904 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.102074 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.134849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.190955 Printed all double excitations greater than 0.059467 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= 0.491502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130375 3.547680 2 0.424971 11.564062 3 0.491640 13.378203 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= 0.491640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130375 3.547676 2 0.424971 11.564055 3 0.491640 13.378212 Converged root to diff. -0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.038527965511832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3721 % Double Excitation Contribution (+/-): 0.0910 % / 0.5370 % ||T1||/||T2|| : 12.5797 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 | | 0.916661 | | 3 1 | 2 5 | 62 | | 0.384359 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026705 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.016979 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.024637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5776 % Double Excitation Contribution (+/-): 0.1859 % / 1.2365 % ||T1||/||T2|| : 8.3250 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 | | -0.374405 | | 3 1 | 2 5 | 62 | | 0.911095 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.037732 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045223 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038217 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.038144 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.025012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198573 Printed all double excitations greater than 0.023853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3312 % Double Excitation Contribution (+/-): 2.1352 % / 6.5336 % ||T1||/||T2|| : 3.2459 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 | | 0.881897 | | 3 1 | 2 4 | 47 | | 0.337713 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.118349 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.100376 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.132677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.191135 Printed all double excitations greater than 0.058886 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= 0.424971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130480 3.550551 2 0.425211 11.570569 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= 0.425211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130480 3.550545 2 0.425210 11.570556 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 -124.104958088712223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3752 % Double Excitation Contribution (+/-): 0.0904 % / 0.5343 % ||T1||/||T2|| : 12.6120 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 | | 0.916585 | | 3 1 | 2 5 | 62 | | 0.384568 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026650 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.016962 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.024607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199374 Printed all double excitations greater than 0.015808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5918 % Double Excitation Contribution (+/-): 0.1833 % / 1.2249 % ||T1||/||T2|| : 8.3675 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 | | -0.374941 | | 3 1 | 2 5 | 62 | | 0.910911 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.037296 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045129 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038181 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.038120 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.024642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198587 Printed all double excitations greater than 0.023733 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130875 3.561286 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130875 3.561278 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 -124.399293657371217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3872 % Double Excitation Contribution (+/-): 0.0885 % / 0.5243 % ||T1||/||T2|| : 12.7356 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 | | 0.916308 | | 3 1 | 2 5 | 62 | | 0.385331 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026420 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.016911 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.024486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015656 ******************************************************************************* -------------------------- 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= 0.452979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3871489446 10.5348586791 2 0.4138009430 11.2600964452 3 0.4297849314 11.6950428961 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.143019279505310 @@ 4 2 -124.116367281187920 @@ 4 3 -124.100383292739380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.6474 % Double Excitation Contribution : 63.3526 % ||T1||/||T2|| : 0.7606 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 | | 0.377431 | | 2 3 | 2 1 | 47 | | 0.131749 | | 3 2 | 1 1 | 31 | | 0.377431 | | 3 2 | 2 1 | 32 | | 0.131749 | | 4 1 | 1 5 | 25 | | -0.203614 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.657116 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.269783 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.269783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.121074 Printed all double excitations greater than 0.159189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6808 % Double Excitation Contribution : 10.3192 % ||T1||/||T2|| : 2.9480 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 | | -0.628943 | | 2 3 | 2 1 | 47 | | -0.217793 | | 3 2 | 1 1 | 31 | | 0.628943 | | 3 2 | 2 1 | 32 | | 0.217793 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.082101 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.082101 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.082101 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.082101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.189400 Printed all double excitations greater than 0.064247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.9641 % Double Excitation Contribution : 41.0359 % ||T1||/||T2|| : 1.1987 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 | | -0.496839 | | 2 3 | 2 1 | 47 | | -0.171519 | | 3 2 | 1 1 | 31 | | -0.496839 | | 3 2 | 2 1 | 32 | | -0.171519 | | 4 1 | 1 5 | 25 | | -0.173136 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.497681 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.199433 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.199433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.153576 Printed all double excitations greater than 0.128119 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= 0.429785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387363 10.540688 2 0.413881 11.262265 3 0.429941 11.699292 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= 0.429941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387362 10.540652 2 0.413880 11.262255 3 0.429940 11.699265 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.100228116681947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.8555 % Double Excitation Contribution : 63.1445 % ||T1||/||T2|| : 0.7640 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 | | 0.378683 | | 2 3 | 2 1 | 47 | | 0.132157 | | 3 2 | 1 1 | 31 | | 0.378683 | | 3 2 | 2 1 | 32 | | 0.132157 | | 4 1 | 1 5 | 25 | | -0.203506 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.655887 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.269372 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.269372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.121418 Printed all double excitations greater than 0.158927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7310 % Double Excitation Contribution : 10.2690 % ||T1||/||T2|| : 2.9560 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 | | -0.629137 | | 2 3 | 2 1 | 47 | | -0.217800 | | 3 2 | 1 1 | 31 | | 0.629137 | | 3 2 | 2 1 | 32 | | 0.217800 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.081751 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.081751 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.081751 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.081751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.189453 Printed all double excitations greater than 0.064091 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.8324 % Double Excitation Contribution : 41.1676 % ||T1||/||T2|| : 1.1954 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 | | -0.496161 | | 2 3 | 2 1 | 47 | | -0.171219 | | 3 2 | 1 1 | 31 | | -0.496161 | | 3 2 | 2 1 | 32 | | -0.171219 | | 4 1 | 1 5 | 25 | | -0.173837 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.499072 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.200055 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.200055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.153405 Printed all double excitations greater than 0.128324 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= 0.413880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387508 10.544629 2 0.413935 11.263736 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.116233541774790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.9924 % Double Excitation Contribution : 63.0076 % ||T1||/||T2|| : 0.7662 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 | | 0.379511 | | 2 3 | 2 1 | 47 | | 0.132411 | | 3 2 | 1 1 | 31 | | 0.379511 | | 3 2 | 2 1 | 32 | | 0.132411 | | 4 1 | 1 5 | 25 | | -0.203430 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.655071 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.269113 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.269113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.121643 Printed all double excitations greater than 0.158755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7631 % Double Excitation Contribution : 10.2369 % ||T1||/||T2|| : 2.9612 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 | | -0.629261 | | 2 3 | 2 1 | 47 | | -0.217806 | | 3 2 | 1 1 | 31 | | 0.629261 | | 3 2 | 2 1 | 32 | | 0.217806 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.081521 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.081521 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.081521 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.081521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.189487 Printed all double excitations greater than 0.063990 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.387508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387742 10.551007 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.387742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387740 10.550954 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.142427773394218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.2287 % Double Excitation Contribution : 62.7713 % ||T1||/||T2|| : 0.7701 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 | | 0.380933 | | 2 3 | 2 1 | 47 | | 0.132868 | | 3 2 | 1 1 | 31 | | 0.380933 | | 3 2 | 2 1 | 32 | | 0.132868 | | 4 1 | 1 5 | 25 | | -0.203275 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.653666 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.268646 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.268646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.122031 Printed all double excitations greater than 0.158457 ******************************************************************************* -------------------------- 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= 0.445269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3739820431 10.1765690631 2 0.4031294719 10.9697109468 3 0.4232286769 11.5166381353 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.156186181018072 @@ 4 2 -124.127038752225076 @@ 4 3 -124.106939547264616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.3134 % Double Excitation Contribution (+/-): 1.6059 % / 51.0807 % ||T1||/||T2|| : 0.9476 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 | | -0.457179 | | 2 3 | 2 1 | 47 | | -0.158216 | | 3 2 | 1 1 | 31 | | 0.457179 | | 3 2 | 2 1 | 32 | | 0.158216 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.589808 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.253823 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.253823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.137570 Printed all double excitations greater than 0.145171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6616 % Double Excitation Contribution (+/-): 0.7994 % / 2.5390 % ||T1||/||T2|| : 5.3809 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 | | 0.649987 | | 2 3 | 2 1 | 47 | | 0.225590 | | 3 2 | 1 1 | 31 | | 0.649987 | | 3 2 | 2 1 | 32 | | 0.225590 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.040877 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.040877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196633 Printed all double excitations greater than 0.036543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2494 % Double Excitation Contribution (+/-): 0.8816 % / 8.8689 % ||T1||/||T2|| : 3.0423 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 | | -0.630982 | | 2 3 | 2 1 | 47 | | -0.216960 | | 3 2 | 1 1 | 31 | | 0.630982 | | 3 2 | 2 1 | 32 | | 0.216960 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.203715 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.086414 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.086414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.189999 Printed all double excitations greater than 0.062452 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= 0.423229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374253 10.183949 2 0.403177 10.970996 3 0.423358 11.520160 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= 0.423358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374252 10.183912 2 0.403177 10.971014 3 0.423358 11.520163 Converged root to diff. -0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.106810008223363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.6054 % Double Excitation Contribution (+/-): 1.5945 % / 50.8001 % ||T1||/||T2|| : 0.9532 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 | | -0.458590 | | 2 3 | 2 1 | 47 | | -0.158693 | | 3 2 | 1 1 | 31 | | 0.458590 | | 3 2 | 2 1 | 32 | | 0.158693 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.588142 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.253168 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.253168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.137993 Printed all double excitations greater than 0.144768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6763 % Double Excitation Contribution (+/-): 0.7965 % / 2.5272 % ||T1||/||T2|| : 5.3932 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 | | 0.650049 | | 2 3 | 2 1 | 47 | | 0.225579 | | 3 2 | 1 1 | 31 | | 0.650049 | | 3 2 | 2 1 | 32 | | 0.225579 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.040696 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.040696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.196648 Printed all double excitations greater than 0.036462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2101 % Double Excitation Contribution (+/-): 0.8784 % / 8.9115 % ||T1||/||T2|| : 3.0356 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 | | -0.630867 | | 2 3 | 2 1 | 47 | | -0.216842 | | 3 2 | 1 1 | 31 | | 0.630867 | | 3 2 | 2 1 | 32 | | 0.216842 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.204740 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.086870 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.086870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.189958 Printed all double excitations greater than 0.062578 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= 0.403177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374494 10.190499 2 0.403228 10.972394 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.126940134824437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.8673 % Double Excitation Contribution (+/-): 1.5835 % / 50.5492 % ||T1||/||T2|| : 0.9582 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 | | -0.459859 | | 2 3 | 2 1 | 47 | | -0.159101 | | 3 2 | 1 1 | 31 | | 0.459859 | | 3 2 | 2 1 | 32 | | 0.159101 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.586646 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.252584 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.252584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.138372 Printed all double excitations greater than 0.144406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6903 % Double Excitation Contribution (+/-): 0.7937 % / 2.5160 % ||T1||/||T2|| : 5.4050 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 | | 0.650111 | | 2 3 | 2 1 | 47 | | 0.225551 | | 3 2 | 1 1 | 31 | | 0.650111 | | 3 2 | 2 1 | 32 | | 0.225551 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.040539 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.040539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.196662 Printed all double excitations greater than 0.036385 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.374494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374835 10.199766 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.374835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374833 10.199728 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.155335116662911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.2385 % Double Excitation Contribution (+/-): 1.5693 % / 50.1922 % ||T1||/||T2|| : 0.9654 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 | | -0.461645 | | 2 3 | 2 1 | 47 | | -0.159689 | | 3 2 | 1 1 | 31 | | 0.461645 | | 3 2 | 2 1 | 32 | | 0.159689 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.584512 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.251741 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.251741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.138908 Printed all double excitations greater than 0.143891 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1515734782 Total MP2 energy: -124.5048957725 Total CC2 energy: -124.5109861362 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3582289 | 9.74790 | 78622.156 | 97.04 | | ^1A1 | 2 | 0.4097646 | 11.15026 | 89932.931 | 94.13 | | ^1A1 | 3 | 0.4146704 | 11.28376 | 91009.632 | 96.96 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3145312 | 8.55883 | 69031.612 | 99.41 | | ^3A1 | 2 | 0.3647050 | 9.92413 | 80043.491 | 99.57 | | ^3A1 | 3 | 0.3875170 | 10.54487 | 85050.153 | 98.10 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2353502 | 6.40420 | 51653.396 | 97.11 | | ^1B1 | 2 | 0.4407969 | 11.99469 | 96743.742 | 96.69 | | ^1B1 | 3 | 0.5206155 | 14.16667 | 114261.883 | 93.46 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1237596 | 3.36767 | 27162.096 | 99.69 | | ^3B1 | 2 | 0.4248927 | 11.56192 | 93253.159 | 99.43 | | ^3B1 | 3 | 0.4940149 | 13.44283 | 108423.735 | 97.79 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2353502 | 6.40420 | 51653.396 | 97.11 | | ^1B2 | 2 | 0.4407969 | 11.99469 | 96743.742 | 96.69 | | ^1B2 | 3 | 0.5206155 | 14.16667 | 114261.883 | 93.46 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1237596 | 3.36767 | 27162.096 | 99.69 | | ^3B2 | 2 | 0.4248927 | 11.56192 | 93253.159 | 99.43 | | ^3B2 | 3 | 0.4940149 | 13.44283 | 108423.735 | 97.79 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4097645 | 11.15026 | 89932.905 | 92.86 | | ^1A2 | 2 | 0.4098366 | 11.15222 | 89948.731 | 93.45 | | ^1A2 | 3 | 0.6353852 | 17.28971 | 139450.937 | 92.89 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3993315 | 10.86636 | 87643.128 | 97.88 | | ^3A2 | 2 | 0.4091296 | 11.13298 | 89793.568 | 97.65 | | ^3A2 | 3 | 0.6226815 | 16.94402 | 136662.781 | 99.56 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1527572329 2 ^1A1 -124.1012215498 3 ^1A1 -124.0963157385 1 ^3A1 -124.1964549639 2 ^3A1 -124.1462811524 3 ^3A1 -124.1234691230 1 ^1B1 -124.2756359466 2 ^1B1 -124.0701892098 3 ^1B1 -123.9903706848 1 ^3B1 -124.3872265191 2 ^3B1 -124.0860934749 3 ^3B1 -124.0169712468 1 ^1B2 -124.2756359466 2 ^1B2 -124.0701892098 3 ^1B2 -123.9903706848 1 ^3B2 -124.3872265191 2 ^3B2 -124.0860934749 3 ^3B2 -124.0169712468 1 ^1A2 -124.1012216667 2 ^1A2 -124.1011495598 3 ^1A2 -123.8756009112 1 ^3A2 -124.1116546601 2 ^3A2 -124.1018565310 3 ^3A2 -123.8883046838 Total SCF energy: -124.1515734782 Total RSTAR energy: -124.5109861362 Total CCSD energy: -124.5171154415 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3623137 | 9.85906 | 79518.661 | 95.25 | | ^1A1 | 2 | 0.4056658 | 11.03873 | 89033.344 | 72.93 | | ^1A1 | 3 | 0.4100912 | 11.15915 | 90004.617 | 89.52 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3207400 | 8.72778 | 70394.304 | 99.02 | | ^3A1 | 2 | 0.3719685 | 10.12178 | 81637.643 | 99.21 | | ^3A1 | 3 | 0.3938708 | 10.71777 | 86444.639 | 98.09 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2358755 | 6.41850 | 51768.691 | 94.79 | | ^1B1 | 2 | 0.4379625 | 11.91757 | 96121.657 | 90.80 | | ^1B1 | 3 | 0.5302775 | 14.42958 | 116382.459 | 90.30 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1301755 | 3.54226 | 28570.218 | 99.49 | | ^3B1 | 2 | 0.4294223 | 11.68517 | 94247.298 | 98.91 | | ^3B1 | 3 | 0.5033857 | 13.69782 | 110480.387 | 97.66 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2358755 | 6.41850 | 51768.691 | 94.79 | | ^1B2 | 2 | 0.4379625 | 11.91757 | 96121.657 | 90.80 | | ^1B2 | 3 | 0.5302775 | 14.42958 | 116382.459 | 90.30 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1301755 | 3.54226 | 28570.218 | 99.49 | | ^3B2 | 2 | 0.4294223 | 11.68517 | 94247.298 | 98.91 | | ^3B2 | 3 | 0.5033857 | 13.69782 | 110480.387 | 97.66 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4056647 | 11.03870 | 89033.112 | 64.33 | | ^1A2 | 2 | 0.4206666 | 11.44692 | 92325.648 | 93.58 | | ^1A2 | 3 | 0.4529786 | 12.32617 | 99417.310 | 36.55 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4002122 | 10.89033 | 87836.416 | 81.51 | | ^3A2 | 2 | 0.4080451 | 11.10347 | 89555.539 | 97.94 | | ^3A2 | 3 | 0.4452692 | 12.11639 | 97725.296 | 72.56 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1548017590 2 ^1A1 -124.1114496730 3 ^1A1 -124.1070242296 1 ^3A1 -124.1963753919 2 ^3A1 -124.1451469655 3 ^3A1 -124.1232446802 1 ^1B1 -124.2812399261 2 ^1B1 -124.0791529418 3 ^1B1 -123.9868379368 1 ^3B1 -124.3869399509 2 ^3B1 -124.0876931511 3 ^3B1 -124.0137297554 1 ^1B2 -124.2812399261 2 ^1B2 -124.0791529418 3 ^1B2 -123.9868379368 1 ^3B2 -124.3869399509 2 ^3B2 -124.0876931511 3 ^3B2 -124.0137297554 1 ^1A2 -124.1114507298 2 ^1A2 -124.0964488322 3 ^1A2 -124.0641368431 1 ^3A2 -124.1169032781 2 ^3A2 -124.1090703761 3 ^3A2 -124.0718462283 Total SCF energy: -124.1515734782 Total RSTAR energy: -124.5171154415 Total CC3 energy: -124.5301682241 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3546768 | 9.65125 | 77842.552 | 93.95 | | ^1A1 | 2 | 0.3877409 | 10.55097 | 85099.286 | 47.85 | | ^1A1 | 3 | 0.4033373 | 10.97537 | 88522.315 | 83.87 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3145194 | 8.55851 | 69029.027 | 98.73 | | ^3A1 | 2 | 0.3695705 | 10.05652 | 81111.342 | 99.01 | | ^3A1 | 3 | 0.3908540 | 10.63568 | 85782.545 | 97.00 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2339239 | 6.36539 | 51340.371 | 94.07 | | ^1B1 | 2 | 0.4330579 | 11.78410 | 95045.214 | 88.54 | | ^1B1 | 3 | 0.5158354 | 14.03660 | 113212.782 | 78.17 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1308746 | 3.56128 | 28723.647 | 99.39 | | ^3B1 | 2 | 0.4252101 | 11.57056 | 93322.837 | 98.59 | | ^3B1 | 3 | 0.4916403 | 13.37821 | 107902.564 | 91.33 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2339239 | 6.36539 | 51340.371 | 94.07 | | ^1B2 | 2 | 0.4330579 | 11.78410 | 95045.214 | 88.54 | | ^1B2 | 3 | 0.5158354 | 14.03660 | 113212.782 | 78.17 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1308746 | 3.56128 | 28723.647 | 99.39 | | ^3B2 | 2 | 0.4252101 | 11.57056 | 93322.837 | 98.59 | | ^3B2 | 3 | 0.4916403 | 13.37821 | 107902.564 | 91.33 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3877405 | 10.55095 | 85099.192 | 37.23 | | ^1A2 | 2 | 0.4139347 | 11.26374 | 90848.161 | 89.76 | | ^1A2 | 3 | 0.4299401 | 11.69927 | 94360.946 | 58.83 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3748331 | 10.19973 | 82266.357 | 48.24 | | ^3A2 | 2 | 0.4032281 | 10.97239 | 88498.335 | 96.69 | | ^3A2 | 3 | 0.4233582 | 11.52016 | 92916.388 | 90.21 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1754914577 2 ^1A1 -124.1424273426 3 ^1A1 -124.1268308769 1 ^3A1 -124.2156488325 2 ^3A1 -124.1605977525 3 ^3A1 -124.1393141883 1 ^1B1 -124.2962442811 2 ^1B1 -124.0971103617 3 ^1B1 -124.0143328314 1 ^3B1 -124.3992936574 2 ^3B1 -124.1049580887 3 ^3B1 -124.0385279655 1 ^1B2 -124.2962442811 2 ^1B2 -124.0971103617 3 ^1B2 -124.0143328314 1 ^3B2 -124.3992936574 2 ^3B2 -124.1049580887 3 ^3B2 -124.0385279655 1 ^1A2 -124.1424277734 2 ^1A2 -124.1162335418 3 ^1A2 -124.1002281167 1 ^3A2 -124.1553351167 2 ^3A2 -124.1269401348 3 ^3A2 -124.1068100082 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 28306.560 2872.655 Date and time (Linux) : Wed Oct 9 16:30:12 2019 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 7 hours 51 minutes 48 seconds Total wall time used in DALTON: 47 minutes 53 seconds Date and time (Linux) : Wed Oct 9 16:30:12 2019 Host name : nazare066.cluster