************************************************************************ *************** 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) : Thu Jan 16 08:50:06 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/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=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.100 ******************************************************************* *********** 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: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/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 ---------------------------- 17 : 0.00000000 0.00000000 0.03081462 Isotope 1 1 : 0.00000000 0.00000000 -1.06918538 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 --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % 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 ---------------------------------------------------------------------- H 1 1.0000 17 15 [5s2p1d|3s2p1d] Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 81 54 ---------------------------------------------------------------------- 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 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0691853845 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0308146155 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.331920 0.000000 1.000000 0.000000 IC 0.331920 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1522593.97 MHz ( 50.788268 cm-1) @ Nuclear repulsion energy : 15.454545454545 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 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 -0.54533692 -1.38610810 -4.62355896 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254779 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.25 seconds Total CPU time used in HERMIT: 0.30 seconds Total wall time used in HERMIT: 0.11 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: 9 3 3 1 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 -104.885852 -10.739235 -8.078860 -2.668779 -0.611929 -0.237299 -0.222224 -0.025673 -0.006296 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 08:50:06 2020 Host name : nazare094.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 18 @ 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 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 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 18 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 ) @ 1 -458.184175751 2.98D+00 -4.58D+02 5 2 2 0 Virial theorem: -V/T = 1.996257 @ MULPOP H 0.45; Cl -0.45; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -458.596834346 6.81D-01 -4.13D-01 5 2 2 0 Virial theorem: -V/T = 1.986540 @ MULPOP H -0.00; Cl 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -458.619462570 1.52D-01 -2.26D-02 5 2 2 0 Virial theorem: -V/T = 1.989046 @ MULPOP H -0.02; Cl 0.02; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -458.621676896 3.20D-02 -2.21D-03 5 2 2 0 Virial theorem: -V/T = 1.988732 @ MULPOP H -0.01; Cl 0.01; ----------------------------------------------------------------------------- @ 5 -458.621813171 5.65D-03 -1.36D-04 5 2 2 0 Virial theorem: -V/T = 1.988733 @ MULPOP H 0.00; Cl -0.00; ----------------------------------------------------------------------------- @ 6 -458.621818353 1.20D-03 -5.18D-06 5 2 2 0 Virial theorem: -V/T = 1.988732 @ MULPOP H 0.00; Cl -0.00; ----------------------------------------------------------------------------- @ 7 -458.621818567 2.13D-04 -2.14D-07 5 2 2 0 Virial theorem: -V/T = 1.988733 @ MULPOP H 0.00; Cl -0.00; ----------------------------------------------------------------------------- @ 8 -458.621818572 4.34D-05 -5.24D-09 5 2 2 0 Virial theorem: -V/T = 1.988732 @ MULPOP H 0.00; Cl -0.00; ----------------------------------------------------------------------------- @ 9 -458.621818573 2.82D-06 -1.78D-10 5 2 2 0 Virial theorem: -V/T = 1.988732 @ MULPOP H 0.00; Cl -0.00; ----------------------------------------------------------------------------- @ 10 -458.621818573 3.53D-07 -6.82D-13 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -458.621818572550 3.53D-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 : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.81241326 -10.62681612 -8.12561444 -1.32793308 -0.71349199 0.14598910 0.32477320 0.45593110 0.64435793 0.69186159 1.10584350 1.49791093 1.56667517 1.98306992 2.19944981 2.36110403 2.83854377 3.55117851 3.86063215 4.30976032 4.39229511 4.50489129 5.94696813 8.81711581 12.37978787 2 B1 -8.06159653 -0.50049376 0.41782424 0.60617428 1.27438892 1.71221352 2.09286999 2.39215630 2.92661689 4.12768282 4.35939022 6.10624818 3 B2 -8.06159653 -0.50049376 0.41782424 0.60617428 1.27438892 1.71221352 2.09286999 2.39215630 2.92661689 4.12768282 4.35939022 6.10624818 4 A2 0.64435793 2.19944981 2.36110403 4.30976032 E(LUMO) : 0.14598910 au (symmetry 1) - E(HOMO) : -0.50049376 au (symmetry 3) ------------------------------------------ gap : 0.64648285 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.114 0.029 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -458.621818572550 @ Nuclear repulsion: 15.454545454545 @ Electronic energy: -474.076364027096 @ Final gradient norm: 0.000000353007 Date and time (Linux) : Thu Jan 16 08:50:06 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0002 -0.0966 -0.1871 1.3299 0.9430 0.1273 0.4352 2 H :s -0.0003 0.0230 0.0554 -0.5942 -0.2721 -0.9661 2.1041 3 H :s -0.0000 0.0384 0.0769 -0.5370 -0.4310 -4.5174 1.5884 4 H :pz -0.0000 -0.0158 -0.0280 0.0873 0.0689 0.0707 0.0332 5 H :pz -0.0001 -0.0109 -0.0166 0.0168 0.0169 -0.3255 -0.0006 6 H :dxx 0.0000 0.0014 0.0027 -0.0154 -0.0174 -0.0338 -0.0469 7 H :dyy 0.0000 0.0014 0.0027 -0.0154 -0.0174 -0.0338 -0.0469 8 H :dzz -0.0000 -0.0041 -0.0065 0.0135 0.0101 -0.0169 -0.0560 9 Cl :s 1.0000 0.0020 0.0014 -0.0007 -0.0005 0.0040 -0.0202 10 Cl :s -0.0000 -0.9871 0.0406 -0.0200 -0.0092 0.0688 -0.1381 11 Cl :s -0.0008 0.0160 0.0051 0.9119 -0.3902 0.4516 -0.3748 12 Cl :s -0.0000 0.0236 0.0534 -0.1560 -0.1562 -0.6226 -0.0948 13 Cl :s 0.0001 -0.0093 -0.0241 -0.0645 -0.0359 6.5715 -2.7072 14 Cl :pz -0.0002 0.0206 0.9859 0.1240 0.1422 0.0716 -0.1361 15 Cl :pz -0.0001 -0.0280 -0.0272 -0.1434 -0.5266 0.1684 -0.7728 16 Cl :pz 0.0001 -0.0028 -0.0153 -0.0203 -0.0874 -0.1327 0.3214 17 Cl :pz 0.0000 0.0102 0.0093 0.0165 -0.0073 -1.3363 2.4444 18 Cl :dxx 0.0002 0.0006 0.0023 -0.0161 -0.0252 -0.0801 -0.0530 19 Cl :dyy 0.0002 0.0006 0.0023 -0.0161 -0.0252 -0.0801 -0.0530 20 Cl :dzz 0.0002 0.0019 0.0054 0.0191 0.0254 -0.0807 0.0453 21 Cl :dxx 0.0001 0.0022 0.0075 -0.0243 -0.0474 -0.5333 -0.0370 22 Cl :dyy 0.0001 0.0022 0.0075 -0.0243 -0.0474 -0.5333 -0.0370 23 Cl :dzz 0.0001 0.0020 0.0066 0.0137 0.0073 -0.3854 -0.0765 24 Cl :fxxz -0.0000 0.0012 0.0008 -0.0089 -0.0130 -0.0498 0.0579 25 Cl :fyyz -0.0000 0.0012 0.0008 -0.0089 -0.0130 -0.0498 0.0579 26 Cl :fzzz -0.0000 0.0017 0.0014 -0.0177 -0.0241 -0.0534 0.0678 Orbital 8 9 10 11 12 13 14 1 H :s -0.1245 0.0000 -0.4042 -1.3804 -2.5647 -0.9403 -1.5647 2 H :s -2.6250 -0.0000 -2.2290 6.2294 2.0711 2.2578 2.2084 3 H :s -3.0171 -0.0000 -5.3204 1.2751 3.0062 -2.0016 -2.8272 4 H :pz -0.0871 0.0000 0.2011 -0.2883 0.1472 0.0695 0.4259 5 H :pz -0.4840 -0.0000 -0.8170 -2.1932 1.9418 1.2569 -0.3860 6 H :dxx 0.0445 0.0141 -0.1033 -0.0181 -0.2171 -0.1028 -0.2441 7 H :dyy 0.0445 -0.0141 -0.1033 -0.0181 -0.2171 -0.1028 -0.2441 8 H :dzz -0.0118 -0.0000 -0.0185 -0.3079 -0.1616 -0.0846 -0.1209 9 Cl :s 0.0196 0.0000 0.0196 -0.0286 -0.0989 0.0128 0.0530 10 Cl :s 0.2371 0.0000 0.1845 -0.1896 -0.8967 0.3776 0.4943 11 Cl :s 0.3446 0.0000 0.0469 -0.4681 -2.4980 1.7024 1.5601 12 Cl :s -1.0276 -0.0000 -1.8923 1.0877 1.4134 -3.2125 -2.6806 13 Cl :s 9.6024 -0.0000 14.0635 -3.8014 -7.2608 10.1145 10.2095 14 Cl :pz -1.2201 -0.0000 0.4883 1.2608 -1.8032 -2.0505 3.6500 15 Cl :pz -4.5227 -0.0000 1.9713 4.7610 -6.1133 -6.4320 11.8358 16 Cl :pz 1.5137 0.0000 -0.7564 -1.7993 2.6707 3.3162 -5.3417 17 Cl :pz 0.9456 0.0000 -3.3640 0.0170 3.0729 1.9102 -6.0657 18 Cl :dxx -0.1707 -0.0903 -0.2449 0.0788 0.4104 -0.4643 -0.0659 19 Cl :dyy -0.1707 0.0903 -0.2449 0.0788 0.4104 -0.4643 -0.0659 20 Cl :dzz -0.2801 -0.0000 -0.1705 -0.1411 0.0220 -0.5613 -0.7265 21 Cl :dxx -0.9148 -0.4475 -1.5973 0.4476 1.1558 -2.3484 -2.0123 22 Cl :dyy -0.9148 0.4475 -1.5973 0.4476 1.1558 -2.3484 -2.0123 23 Cl :dzz -1.0866 -0.0000 -0.8518 -1.1313 2.5186 -1.7320 -1.4644 24 Cl :fxxz 0.1407 0.0158 -0.1870 -0.1006 0.1566 0.3563 -0.7486 25 Cl :fyyz 0.1407 -0.0158 -0.1870 -0.1006 0.1566 0.3563 -0.7486 26 Cl :fzzz 0.1597 0.0000 -0.2095 0.0457 0.2031 0.4017 -0.7330 Orbital 15 6 H :dxx -0.0645 7 H :dyy 0.0645 18 Cl :dxx -0.5879 19 Cl :dyy 0.5879 21 Cl :dxx 0.4463 22 Cl :dyy -0.4463 24 Cl :fxxz -0.0113 25 Cl :fyyz 0.0113 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0037 -0.0287 -0.0656 -0.0595 -0.2681 0.0601 0.0540 2 H :px -0.0031 -0.0413 -0.3047 -0.4111 -5.0099 -0.5594 0.5815 3 H :dxz -0.0025 -0.0103 -0.0563 -0.0835 -0.3690 0.0767 0.2980 4 Cl :px -1.0057 0.0216 -1.1192 0.3613 2.0122 4.0923 -0.8071 5 Cl :px -0.0211 -0.9301 -4.4550 1.3459 7.1237 13.0124 -2.6265 6 Cl :px 0.0110 -0.0132 1.6610 -0.3840 -1.8421 -6.2891 0.9133 7 Cl :px 0.0103 -0.0164 3.1989 -0.6090 -2.0396 -5.6319 1.0251 8 Cl :dxz -0.0001 0.0100 -0.0202 0.1240 -0.3524 0.2027 1.3345 9 Cl :dxz -0.0021 0.0027 -0.0722 0.6686 -2.6456 -0.4528 -0.6548 10 Cl :fxxx 0.0020 0.0000 0.1863 -0.0370 -0.0833 -0.6957 0.1427 11 Cl :fxyy 0.0020 0.0000 0.1863 -0.0370 -0.0833 -0.6957 0.1427 12 Cl :fxzz 0.0024 -0.0010 0.2145 -0.0278 0.1557 -0.7701 0.0343 Orbital 8 9 10 11 12 1 H :px -0.0000 -0.4892 0.0391 -0.5927 3.4931 2 H :px -0.0000 -4.1246 -1.4914 0.9552 3.0654 3 H :dxz -0.0000 -0.4121 -1.5694 0.6229 2.1002 4 Cl :px 0.0000 2.3271 -0.8086 -3.1350 -1.3653 5 Cl :px 0.0000 7.8040 -3.7340 -12.5404 -5.4243 6 Cl :px -0.0000 -2.4362 2.2169 3.6942 -1.2238 7 Cl :px -0.0000 -2.5480 1.7323 4.9189 1.7521 8 Cl :dxz -0.0000 -0.2329 -0.4124 -0.1966 2.6887 9 Cl :dxz -0.0000 -2.2591 -0.3359 0.3078 1.2081 10 Cl :fxxx -0.2041 -0.3725 0.5021 0.9494 0.3096 11 Cl :fxyy 0.6124 -0.3725 0.5021 0.9494 0.3096 12 Cl :fxzz -0.0000 0.8811 0.2027 1.1891 -0.7397 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0037 -0.0287 -0.0656 -0.0595 -0.2681 0.0601 0.0540 2 H :py -0.0031 -0.0413 -0.3047 -0.4111 -5.0099 -0.5594 0.5815 3 H :dyz -0.0025 -0.0103 -0.0563 -0.0835 -0.3690 0.0767 0.2980 4 Cl :py -1.0057 0.0216 -1.1192 0.3613 2.0122 4.0923 -0.8071 5 Cl :py -0.0211 -0.9301 -4.4550 1.3459 7.1237 13.0124 -2.6265 6 Cl :py 0.0110 -0.0132 1.6610 -0.3840 -1.8421 -6.2891 0.9133 7 Cl :py 0.0103 -0.0164 3.1989 -0.6090 -2.0396 -5.6319 1.0251 8 Cl :dyz -0.0001 0.0100 -0.0202 0.1240 -0.3524 0.2027 1.3345 9 Cl :dyz -0.0021 0.0027 -0.0722 0.6686 -2.6456 -0.4528 -0.6548 10 Cl :fxxy 0.0020 0.0000 0.1863 -0.0370 -0.0833 -0.6957 0.1427 11 Cl :fyyy 0.0020 0.0000 0.1863 -0.0370 -0.0833 -0.6957 0.1427 12 Cl :fyzz 0.0024 -0.0010 0.2145 -0.0278 0.1557 -0.7701 0.0343 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.4892 0.0391 -0.5927 3.4931 2 H :py -0.0000 -4.1246 -1.4914 0.9552 3.0654 3 H :dyz 0.0000 -0.4121 -1.5694 0.6229 2.1002 4 Cl :py 0.0000 2.3271 -0.8086 -3.1350 -1.3653 5 Cl :py 0.0000 7.8040 -3.7340 -12.5404 -5.4243 6 Cl :py -0.0000 -2.4362 2.2169 3.6942 -1.2238 7 Cl :py -0.0000 -2.5480 1.7323 4.9189 1.7521 8 Cl :dyz 0.0000 -0.2329 -0.4124 -0.1966 2.6887 9 Cl :dyz -0.0000 -2.2591 -0.3359 0.3078 1.2081 10 Cl :fxxy 0.6124 -0.3725 0.5021 0.9494 0.3096 11 Cl :fyyy -0.2041 -0.3725 0.5021 0.9494 0.3096 12 Cl :fyzz -0.0000 0.8811 0.2027 1.1891 -0.7397 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy -0.0282 -0.1290 0.0863 1.7717 2 Cl :dxy 0.1806 -1.1758 0.0326 -0.8369 3 Cl :dxy 0.8949 0.8925 -0.0493 -0.2408 4 Cl :fxyz -0.0316 -0.0226 1.0507 1.0515 Total CPU time used in SIRIUS : 0.15 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Thu Jan 16 08:50:06 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster MP2 energy : -458.8739110383568800 Iter. 1: Coupled cluster CC2 energy : -458.8739004452623362 Iter. 2: Coupled cluster CC2 energy : -458.8746817252390997 Iter. 3: Coupled cluster CC2 energy : -458.8747029030230919 Iter. 4: Coupled cluster CC2 energy : -458.8746787817589734 Iter. 5: Coupled cluster CC2 energy : -458.8746807643212833 Iter. 6: Coupled cluster CC2 energy : -458.8746809735565080 Iter. 7: Coupled cluster CC2 energy : -458.8746809397737820 Iter. 8: Coupled cluster CC2 energy : -458.8746809331903478 CC2 energy converged to within 0.10D-07 is -458.874680933190 Final 2-norm of the CC vector function: 3.14796583D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.6218185726 Total MP2 energy: -458.8739110384 Total CC2 energy: -458.8746809332 +--------------------------------------------+ ! 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: 22660 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.116 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5810268127 15.8105438369 2 0.6199043876 16.8684564653 3 0.6639824872 18.0678825671 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.293654120481563 @@ 1 2 -458.254776545558229 @@ 1 3 -458.210698446020672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0015 % Double Excitation Contribution : 3.9985 % ||T1||/||T2|| : 4.9000 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 | 85 | | 0.966500 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.063583 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.061649 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.050322 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.061649 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.050322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195961 Printed all double excitations greater than 0.039992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0081 % Double Excitation Contribution : 1.9919 % ||T1||/||T2|| : 7.0144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.694290 | | 3 3 | 1 2 | 136 | | 0.694290 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.042184 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.042184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197998 Printed all double excitations greater than 0.028227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2413 % Double Excitation Contribution : 2.7587 % ||T1||/||T2|| : 5.9371 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 | 86 | | -0.639602 | | 2 2 | 1 2 | 116 | | 0.497662 | | 3 3 | 1 2 | 136 | | 0.497662 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | 0.047609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.197222 Printed all double excitations greater than 0.033219 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.116 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5587602442 15.2046396866 2 0.5763502494 15.6832880752 3 0.6001584245 16.3311414757 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.315920688975268 @@ 1 2 -458.298330683817994 @@ 1 3 -458.274522508696634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2495 % Double Excitation Contribution (+/-): 0.2147 % / 0.5358 % ||T1||/||T2|| : 11.5000 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 | 85 | | 0.740903 | | 2 2 | 1 2 | 116 | | -0.443030 | | 3 3 | 1 2 | 136 | | -0.443030 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.021428 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | 0.017390 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.021704 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.019112 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | 0.017390 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.021704 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.019112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.017326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2211 % Double Excitation Contribution (+/-): 0.2165 % / 0.5624 % ||T1||/||T2|| : 11.2865 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 | 85 | | 0.543064 | | 1 1 | 2 5 | 86 | | 0.280282 | | 2 2 | 1 2 | 116 | | 0.461056 | | 2 2 | 2 2 | 117 | | 0.267040 | | 3 3 | 1 2 | 136 | | 0.461056 | | 3 3 | 2 2 | 137 | | 0.267040 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.018465 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.018465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199220 Printed all double excitations greater than 0.017651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3842 % Double Excitation Contribution (+/-): 0.1514 % / 0.4644 % ||T1||/||T2|| : 12.7039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.687639 | | 3 3 | 1 2 | 136 | | -0.687639 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | 0.030597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015695 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3948624658 10.7447542673 2 0.5147589662 14.0073040053 3 0.6260514072 17.0357253757 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.479818467377584 @@ 2 2 -458.359921966970546 @@ 2 3 -458.248629526019329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3127 % Double Excitation Contribution : 2.6873 % ||T1||/||T2|| : 6.0176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.973944 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.076943 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.057622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197294 Printed all double excitations greater than 0.032786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7028 % Double Excitation Contribution : 2.2972 % ||T1||/||T2|| : 6.5216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.933599 | | 1 2 | 3 2 | 74 | | -0.226464 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.049274 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.046864 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.037229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.197689 Printed all double excitations greater than 0.030313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4226 % Double Excitation Contribution : 2.5774 % ||T1||/||T2|| : 6.1481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.267284 | | 1 2 | 3 2 | 74 | | 0.922668 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.053548 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.035530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197406 Printed all double excitations greater than 0.032108 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3825356043 10.4093233031 2 0.4747799946 12.9194208494 3 0.6047813344 16.4569372531 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.492145328872596 @@ 2 2 -458.399900938547660 @@ 2 3 -458.269899598799896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2145 % Double Excitation Contribution (+/-): 0.2146 % / 0.5709 % ||T1||/||T2|| : 11.2389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.968532 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.029613 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.021227 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.028043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.199213 Printed all double excitations greater than 0.017725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4380 % Double Excitation Contribution (+/-): 0.1345 % / 0.4275 % ||T1||/||T2|| : 13.3019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.879638 | | 1 2 | 3 2 | 74 | | -0.349611 | | 1 2 | 5 2 | 76 | | 0.216670 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.021112 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.015866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199437 Printed all double excitations greater than 0.014993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2711 % Double Excitation Contribution (+/-): 0.1852 % / 0.5437 % ||T1||/||T2|| : 11.6705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.411709 | | 1 2 | 3 2 | 74 | | 0.871915 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.018420 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.017352 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.018039 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.017382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.199270 Printed all double excitations greater than 0.017075 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 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 0.3948624658 10.7447542673 2 0.5147589662 14.0073040053 3 0.6260514072 17.0357253757 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.479818467377584 @@ 3 2 -458.359921966970489 @@ 3 3 -458.248629526019272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3127 % Double Excitation Contribution : 2.6873 % ||T1||/||T2|| : 6.0176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.973944 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.057622 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.076943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197294 Printed all double excitations greater than 0.032786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7028 % Double Excitation Contribution : 2.2972 % ||T1||/||T2|| : 6.5216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.933599 | | 1 3 | 3 2 | 82 | | -0.226464 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.037229 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.046864 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.049274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.197689 Printed all double excitations greater than 0.030313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4226 % Double Excitation Contribution : 2.5774 % ||T1||/||T2|| : 6.1481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.267284 | | 1 3 | 3 2 | 82 | | 0.922668 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.035530 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.053548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197406 Printed all double excitations greater than 0.032108 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 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 0.3825356043 10.4093233031 2 0.4747799946 12.9194208494 3 0.6047813344 16.4569372531 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.492145328872596 @@ 3 2 -458.399900938547660 @@ 3 3 -458.269899598799896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2145 % Double Excitation Contribution (+/-): 0.2146 % / 0.5709 % ||T1||/||T2|| : 11.2389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.968532 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.028043 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.029613 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.021227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.199213 Printed all double excitations greater than 0.017725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4380 % Double Excitation Contribution (+/-): 0.1345 % / 0.4275 % ||T1||/||T2|| : 13.3019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.879638 | | 1 3 | 3 2 | 82 | | -0.349611 | | 1 3 | 5 2 | 84 | | 0.216670 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.015866 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.021112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199437 Printed all double excitations greater than 0.014993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2711 % Double Excitation Contribution (+/-): 0.1852 % / 0.5437 % ||T1||/||T2|| : 11.6705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.411709 | | 1 3 | 3 2 | 82 | | 0.871915 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.018039 | | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.017382 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.017352 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.018420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.199270 Printed all double excitations greater than 0.017075 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6199044100 16.8684570741 2 0.6223923870 16.9361583724 3 0.6921565388 18.8345375111 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.254776523186763 @@ 4 2 -458.252288546175691 @@ 4 3 -458.182524394375946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5884 % Double Excitation Contribution : 2.4116 % ||T1||/||T2|| : 6.3613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.692795 | | 3 2 | 1 2 | 31 | | 0.692810 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.044793 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.039393 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.044792 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.039393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197574 Printed all double excitations greater than 0.031058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7184 % Double Excitation Contribution : 2.2816 % ||T1||/||T2|| : 6.5443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.688967 | | 3 2 | 1 2 | 31 | | 0.688974 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.036557 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.036557 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.036556 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.036556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197705 Printed all double excitations greater than 0.030210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9367 % Double Excitation Contribution : 2.0633 % ||T1||/||T2|| : 6.8896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.690580 | | 3 2 | 2 2 | 32 | | -0.690581 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009047 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009048 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.010086 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.010086 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.008559 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.008466 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | 0.025199 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.010395 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.006933 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.025200 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.006933 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.009601 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.013784 | | 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | -0.021483 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.005975 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.015293 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.021483 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.015292 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.025198 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.021485 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.006933 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.015292 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.008559 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.009600 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.008466 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.013784 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | 0.025199 | | 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | -0.021484 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.010395 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.005975 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.006933 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.015292 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.008260 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.009755 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | 0.011616 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.006664 | | 1 1 3 2 | 4 5 2 1 | 83 55 | 5483 | 0.006115 | | 1 1 3 2 | 20 5 2 1 | 99 55 | 5499 | 0.007464 | | 1 1 3 2 | 18 7 2 1 | 97 57 | 5697 | -0.007464 | | 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | -0.008260 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.008260 | | 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | 0.009756 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.009756 | | 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | -0.008260 | | 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | 0.009756 | | 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | 0.011617 | | 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.006664 | | 1 1 3 2 | 3 12 2 2 | 82 83 | 8282 | -0.007464 | | 1 1 3 2 | 4 12 2 2 | 83 83 | 8283 | 0.006115 | | 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | 0.011617 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | -0.011617 | | 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.006664 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.006664 | | 1 1 3 2 | 17 19 1 2 | 75 90 | 8975 | 0.007464 | | 1 1 3 2 | 17 20 1 2 | 75 91 | 9075 | 0.006115 | | 1 1 3 2 | 18 20 2 2 | 97 91 | 9097 | -0.006115 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.013890 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.013889 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.008463 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | -0.005837 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.012693 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.011717 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.009010 | | 4 1 1 1 | 1 1 3 5 | 9 85 | 15049 | 0.006817 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.010044 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.013224 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.008773 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.009544 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.010790 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.008312 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | -0.013222 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.006899 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.008773 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.018012 | | 3 1 2 1 | 6 21 2 4 | 36 84 | 15016 | 0.006855 | | 3 1 2 1 | 7 21 2 4 | 37 84 | 15017 | 0.006060 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.009958 | | 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | 0.007442 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.012693 | | 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.007863 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.013888 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.013221 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.008773 | | 2 1 3 1 | 6 11 2 4 | 56 74 | 14436 | 0.005862 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.009544 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.014234 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.011370 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.012693 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.006502 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.007058 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | -0.008845 | | 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | 0.008929 | | 2 1 3 1 | 2 21 1 4 | 42 84 | 15022 | -0.006825 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.012693 | | 2 1 3 1 | 7 5 2 5 | 57 89 | 15337 | -0.006442 | | 4 2 1 2 | 4 8 4 2 | 16 123 | 17336 | -0.005863 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.009545 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.010790 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.013889 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.008463 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.009544 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.008311 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.013223 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.006899 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.008773 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | 0.005837 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.012693 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.007057 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | 0.008845 | | 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | -0.008929 | | 4 3 1 3 | 2 8 1 1 | 2 133 | 17922 | 0.006825 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.012693 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.010044 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.014233 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.011370 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.012693 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.006502 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.018012 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.009958 | | 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | -0.007442 | | 3 3 2 3 | 7 3 2 2 | 37 138 | 18257 | 0.006442 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.011718 | | 2 3 3 3 | 6 7 2 1 | 56 132 | 17916 | -0.006854 | | 2 3 3 3 | 7 7 2 1 | 57 132 | 17917 | -0.006060 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.009009 | | 2 3 3 3 | 9 8 1 1 | 49 133 | 17969 | -0.006817 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.012693 | | 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.007863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197926 Printed all double excitations greater than 0.005746 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6001590624 16.3311588342 2 0.6242132580 16.9857067922 3 0.6580226942 17.9057083512 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.274521870784383 @@ 4 2 -458.250467675198479 @@ 4 3 -458.216658238973992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3842 % Double Excitation Contribution (+/-): 0.1514 % / 0.4644 % ||T1||/||T2|| : 12.7042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.687636 | | 3 2 | 1 2 | 31 | | 0.687640 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.016632 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.016632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2802 % Double Excitation Contribution (+/-): 0.1575 % / 0.5623 % ||T1||/||T2|| : 11.7441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.695825 | | 3 2 | 1 2 | 31 | | 0.695828 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.021255 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.016968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5405 % Double Excitation Contribution (+/-): 0.1026 % / 0.3568 % ||T1||/||T2|| : 14.7183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.685307 | | 3 2 | 2 2 | 32 | | 0.685272 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.004578 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.004578 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005043 | | 3 2 1 1 | 5 2 5 4 | 45 32 | (-) 3145 | -0.002767 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005043 | | 3 2 1 1 | 2 5 4 5 | 32 45 | (-) 4432 | 0.002768 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.004690 | | 1 2 3 1 | 16 2 1 4 | 74 32 | (-) 3174 | -0.003450 | | 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | 0.006184 | | 1 2 3 1 | 20 2 1 4 | 78 32 | (-) 3178 | -0.003137 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.004186 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.011489 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.003266 | | 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.002921 | | 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | -0.004486 | | 1 2 3 1 | 20 2 1 5 | 78 42 | (-) 4178 | -0.003311 | | 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | 0.003654 | | 1 2 3 1 | 4 2 2 5 | 83 42 | (-) 4183 | -0.002741 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.003792 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.008750 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.006708 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.004186 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.011489 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.003793 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.008751 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.003266 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.006708 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.004690 | | 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.002920 | | 3 1 1 2 | 2 11 4 2 | 32 82 | (-) 8132 | 0.003450 | | 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | 0.006184 | | 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | -0.004487 | | 3 1 1 2 | 2 15 4 2 | 32 86 | (-) 8532 | 0.003137 | | 3 1 1 2 | 2 15 5 2 | 42 86 | (-) 8542 | 0.003311 | | 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | 0.003655 | | 3 1 1 2 | 2 20 5 2 | 42 91 | (-) 9042 | 0.002741 | | 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | 0.002849 | | 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | -0.002850 | | 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.004729 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003551 | | 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004615 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003550 | | 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | 0.004429 | | 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | -0.002850 | | 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.005095 | | 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | 0.002850 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | 0.005677 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | 0.004428 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.006269 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.005095 | | 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | -0.005613 | | 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.003151 | | 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | 0.003664 | | 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | -0.003049 | | 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004615 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (+) 8575 | 0.005027 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | -0.005613 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | 0.003426 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.003151 | | 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.003423 | | 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | -0.004034 | | 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | -0.003665 | | 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003529 | | 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.004730 | | 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | -0.003049 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | 0.005298 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.006792 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.004137 | | 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | -0.002793 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | 0.004900 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.006235 | | 4 1 1 1 | 1 15 5 4 | 17 78 | (+) 14637 | -0.002756 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | 0.005373 | | 4 1 1 1 | 2 1 2 5 | 6 85 | (-) 15046 | 0.003681 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.003900 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.004885 | | 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.003365 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.004013 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | 0.004649 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | -0.003658 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.006436 | | 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | 0.003448 | | 3 1 2 1 | 6 14 1 4 | 26 77 | (+) 14586 | 0.002844 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (+) 14590 | -0.003021 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.004307 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | 0.007015 | | 3 1 2 1 | 6 21 2 4 | 36 84 | (-) 15016 | 0.003227 | | 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | 0.003064 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.004897 | | 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | 0.003658 | | 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | 0.003810 | | 2 1 3 1 | 6 11 2 4 | 56 74 | (+) 14436 | -0.003137 | | 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | 0.003530 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.004790 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.004659 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.004600 | | 2 1 3 1 | 10 12 1 4 | 50 75 | (+) 14490 | 0.003153 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.008071 | | 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | 0.003886 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.004193 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | -0.003042 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | 0.003314 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003399 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.004140 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | 0.004237 | | 2 1 3 1 | 2 21 1 4 | 42 84 | (-) 15022 | -0.003315 | | 2 1 3 1 | 7 5 2 5 | 57 89 | (-) 15337 | -0.002910 | | 4 2 1 2 | 4 8 4 2 | 16 123 | (+) 17336 | -0.003136 | | 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | 0.003527 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.004885 | | 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.003365 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | -0.005298 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | -0.006792 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.004137 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.004790 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.004601 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.004013 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | 0.004649 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.003659 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | 0.006437 | | 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | 0.003448 | | 2 2 3 2 | 6 10 1 2 | 46 125 | (+) 17486 | 0.002844 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (+) 17490 | 0.003021 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.004308 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.004659 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | -0.002793 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.006235 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | -0.003042 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | 0.003314 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003399 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.004140 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | 0.004237 | | 4 3 1 3 | 2 8 1 1 | 2 133 | (-) 17922 | -0.003316 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (+) 18237 | 0.002757 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.003901 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.008072 | | 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | 0.003886 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.004193 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | -0.004900 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | 0.007015 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (+) 17946 | -0.003153 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.004898 | | 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | 0.003658 | | 3 3 2 3 | 7 3 2 2 | 37 138 | (-) 18257 | -0.002911 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | 0.005373 | | 2 3 3 3 | 6 7 2 1 | 56 132 | (-) 17916 | 0.003227 | | 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | 0.003064 | | 2 3 3 3 | 6 8 1 1 | 46 133 | (-) 17966 | 0.003681 | | 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | 0.003811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199540 Printed all double excitations greater than 0.002711 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -458.8746809331903478 Iter. 1: Coupled cluster CCSD energy : -458.8881534256851751 Iter. 2: Coupled cluster CCSD energy : -458.8921200042314013 Iter. 3: Coupled cluster CCSD energy : -458.8920181882324982 Iter. 4: Coupled cluster CCSD energy : -458.8920117626269644 Iter. 5: Coupled cluster CCSD energy : -458.8920131771245110 Iter. 6: Coupled cluster CCSD energy : -458.8920130745977417 Iter. 7: Coupled cluster CCSD energy : -458.8920132997667451 Iter. 8: Coupled cluster CCSD energy : -458.8920132794932556 Iter. 9: Coupled cluster CCSD energy : -458.8920132788490491 CCSD energy converged to within 0.10D-07 is -458.892013278849 Final 2-norm of the CC vector function: 2.16238911D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.6218185726 Total RSTAR energy: -458.8746809332 Total CCSD energy: -458.8920132788 +--------------------------------------------+ ! 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: 22660 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 0.5736806076 15.6106434271 2 0.6151503940 16.7390937184 3 0.6569533144 17.8766090449 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.318332671251824 @@ 1 2 -458.276862884835111 @@ 1 3 -458.235059964494610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1259 % Double Excitation Contribution : 5.8741 % ||T1||/||T2|| : 4.0030 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 | 85 | | 0.955818 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.075162 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.061941 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.063806 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.061941 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.063806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.194037 Printed all double excitations greater than 0.048473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9743 % Double Excitation Contribution : 3.0257 % ||T1||/||T2|| : 5.6612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.690695 | | 3 3 | 1 2 | 136 | | 0.690695 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.052211 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.052211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196951 Printed all double excitations greater than 0.034789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5075 % Double Excitation Contribution : 4.4925 % ||T1||/||T2|| : 4.6108 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 | 86 | | -0.656057 | | 2 2 | 1 2 | 116 | | 0.475218 | | 3 3 | 1 2 | 136 | | 0.475218 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | -0.043431 | | 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | 0.049497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.195456 Printed all double excitations greater than 0.042391 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 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 0.5546421320 15.0925801516 2 0.5722706283 15.5722759392 3 0.5971396100 16.2489953548 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.337371146894441 @@ 1 2 -458.319742650533783 @@ 1 3 -458.294873668844559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8390 % Double Excitation Contribution (+/-): 0.2382 % / 0.9229 % ||T1||/||T2|| : 9.2266 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 | 85 | | 0.811352 | | 1 1 | 3 5 | 87 | | -0.201917 | | 2 2 | 1 2 | 116 | | -0.371515 | | 3 3 | 1 2 | 136 | | -0.371515 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.027548 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.025217 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.027215 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.025217 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.027215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0511 % Double Excitation Contribution (+/-): 0.2227 % / 0.7262 % ||T1||/||T2|| : 10.2170 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 | 85 | | 0.425913 | | 1 1 | 2 5 | 86 | | 0.288618 | | 2 2 | 1 2 | 116 | | 0.520727 | | 2 2 | 2 2 | 117 | | 0.265916 | | 3 3 | 1 2 | 136 | | 0.520727 | | 3 3 | 2 2 | 137 | | 0.265916 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.021651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199049 Printed all double excitations greater than 0.019482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1603 % Double Excitation Contribution (+/-): 0.1443 % / 0.6954 % ||T1||/||T2|| : 10.8670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.686084 | | 3 3 | 1 2 | 136 | | -0.686084 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | 0.036855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018327 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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 0.3930920526 10.6965788718 2 0.5105540818 13.8928832793 3 0.6206143580 16.8877757419 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.498921226298023 @@ 2 2 -458.381459197067443 @@ 2 3 -458.271398920844547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5108 % Double Excitation Contribution : 3.4892 % ||T1||/||T2|| : 5.2593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.968882 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.086278 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.059845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196480 Printed all double excitations greater than 0.037359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5974 % Double Excitation Contribution : 3.4026 % ||T1||/||T2|| : 5.3282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.926501 | | 1 2 | 3 2 | 74 | | -0.226169 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.058826 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.057040 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.039839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.196568 Printed all double excitations greater than 0.036892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0951 % Double Excitation Contribution : 3.9049 % ||T1||/||T2|| : 4.9607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.267322 | | 1 2 | 3 2 | 74 | | 0.914009 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.066410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.196056 Printed all double excitations greater than 0.039522 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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 0.3809417178 10.3659514435 2 0.4719441467 12.8422535028 3 0.6006268450 16.3438878448 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.511071561093274 @@ 2 2 -458.420069132102697 @@ 2 3 -458.291386433897173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0416 % Double Excitation Contribution (+/-): 0.2037 % / 0.7548 % ||T1||/||T2|| : 10.1655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.966380 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.033209 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.020707 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.030272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2318 % Double Excitation Contribution (+/-): 0.1329 % / 0.6353 % ||T1||/||T2|| : 11.3658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.877756 | | 1 2 | 3 2 | 74 | | -0.348810 | | 1 2 | 5 2 | 76 | | 0.219398 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.025361 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.017642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.199230 Printed all double excitations greater than 0.017529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9942 % Double Excitation Contribution (+/-): 0.1841 % / 0.8217 % ||T1||/||T2|| : 9.9210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.410538 | | 1 2 | 3 2 | 74 | | 0.870474 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.022418 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.020833 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.022406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.198992 Printed all double excitations greater than 0.020058 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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 0.3930920526 10.6965788718 2 0.5105540818 13.8928832793 3 0.6206143580 16.8877757419 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.498921226298023 @@ 3 2 -458.381459197067500 @@ 3 3 -458.271398920844547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5108 % Double Excitation Contribution : 3.4892 % ||T1||/||T2|| : 5.2593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.968882 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.059845 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.086278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196480 Printed all double excitations greater than 0.037359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5974 % Double Excitation Contribution : 3.4026 % ||T1||/||T2|| : 5.3282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.926501 | | 1 3 | 3 2 | 82 | | -0.226169 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.039839 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.057040 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.058826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.196568 Printed all double excitations greater than 0.036892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0951 % Double Excitation Contribution : 3.9049 % ||T1||/||T2|| : 4.9607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.267322 | | 1 3 | 3 2 | 82 | | 0.914009 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.066410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.196056 Printed all double excitations greater than 0.039522 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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 0.3809417178 10.3659514435 2 0.4719441467 12.8422535028 3 0.6006268450 16.3438878448 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.511071561093274 @@ 3 2 -458.420069132102697 @@ 3 3 -458.291386433897173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0416 % Double Excitation Contribution (+/-): 0.2037 % / 0.7548 % ||T1||/||T2|| : 10.1655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.966380 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.030272 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.033209 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.020707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2318 % Double Excitation Contribution (+/-): 0.1329 % / 0.6353 % ||T1||/||T2|| : 11.3658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.877756 | | 1 3 | 3 2 | 82 | | -0.348810 | | 1 3 | 5 2 | 84 | | 0.219398 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.017642 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.025361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.199230 Printed all double excitations greater than 0.017529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9942 % Double Excitation Contribution (+/-): 0.1841 % / 0.8217 % ||T1||/||T2|| : 9.9210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.410538 | | 1 3 | 3 2 | 82 | | 0.870474 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.020833 | | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.022406 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.022418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.198992 Printed all double excitations greater than 0.020058 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 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 0.6151505046 16.7390967273 2 0.6174318025 16.8011740003 3 0.6845196697 18.6267277321 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.276862774262327 @@ 4 2 -458.274581476385549 @@ 4 3 -458.207493609126630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3301 % Double Excitation Contribution : 3.6699 % ||T1||/||T2|| : 5.1233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.688397 | | 3 2 | 1 2 | 31 | | 0.688397 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.056907 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.047166 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.056907 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.047166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196296 Printed all double excitations greater than 0.038314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5295 % Double Excitation Contribution : 3.4705 % ||T1||/||T2|| : 5.2739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.684072 | | 3 2 | 1 2 | 31 | | 0.684072 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.044017 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.044017 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044017 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.044017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196499 Printed all double excitations greater than 0.037258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4993 % Double Excitation Contribution : 3.5007 % ||T1||/||T2|| : 5.2503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.685023 | | 3 2 | 2 2 | 32 | | -0.685023 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009679 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009679 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.009144 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.009143 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.010506 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.010882 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | 0.031361 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.013727 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009443 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.031361 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009443 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.014194 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.018468 | | 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | -0.029840 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.009802 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.018631 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.029840 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.018631 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.031361 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.029840 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009443 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.018631 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.010506 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.014194 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.010882 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.018468 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | 0.031361 | | 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | -0.029840 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.013727 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.009802 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009443 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.018631 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.012631 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.014818 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | 0.014764 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.007521 | | 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | -0.012631 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.012631 | | 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | 0.014818 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.014818 | | 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | -0.012631 | | 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | 0.014818 | | 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | 0.014764 | | 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.007521 | | 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | 0.014764 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | -0.014764 | | 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.007521 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.007521 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.020973 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.020973 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.011868 | | 4 1 1 1 | 4 14 2 4 | 8 77 | 14568 | 0.007512 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.018244 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.011555 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008637 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.011203 | | 3 1 2 1 | 2 13 1 2 | 22 34 | 12002 | -0.007512 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.023120 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.011528 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.010922 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.017032 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.013489 | | 3 1 2 1 | 2 14 1 4 | 22 77 | 14582 | 0.010522 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | -0.023120 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.008833 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.009728 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.011528 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.021019 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.010739 | | 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | 0.007882 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.018244 | | 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.008478 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.020973 | | 2 1 3 1 | 2 13 1 2 | 42 34 | 12022 | 0.007512 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.023120 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.011528 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.010922 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.021938 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.016935 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.018244 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.009612 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.007901 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | -0.009285 | | 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | 0.010082 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.018244 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.010922 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.017032 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.020973 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.011868 | | 3 2 2 2 | 8 10 1 2 | 28 125 | 17468 | 0.007512 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.010922 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.013489 | | 2 2 3 2 | 2 10 1 2 | 42 125 | 17482 | -0.010522 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.023120 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.008833 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.009728 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.011528 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.018244 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.007901 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | 0.009285 | | 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | -0.010082 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.018244 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.011203 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.021938 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.016935 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.018244 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.009612 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.021019 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.010739 | | 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | -0.007882 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.011555 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008637 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.018244 | | 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.008478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196468 Printed all double excitations greater than 0.007484 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 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 0.5971395753 16.2489944117 2 0.6186922090 16.8354714073 3 0.6538155920 17.7912272775 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.294873703503811 @@ 4 2 -458.273321069829251 @@ 4 3 -458.238197686808576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1603 % Double Excitation Contribution (+/-): 0.1443 % / 0.6953 % ||T1||/||T2|| : 10.8671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686083 | | 3 2 | 1 2 | 31 | | 0.686083 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.020241 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.020241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9427 % Double Excitation Contribution (+/-): 0.1576 % / 0.8997 % ||T1||/||T2|| : 9.6736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.694991 | | 3 2 | 1 2 | 31 | | 0.694991 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.026832 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.026832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2931 % Double Excitation Contribution (+/-): 0.1060 % / 0.6009 % ||T1||/||T2|| : 11.8519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.684378 | | 3 2 | 2 2 | 32 | | 0.684378 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.004965 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.004965 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005271 | | 3 2 1 1 | 5 2 5 4 | 45 32 | (-) 3145 | -0.003416 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005271 | | 3 2 1 1 | 2 5 4 5 | 32 45 | (-) 4432 | 0.003416 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.006148 | | 1 2 3 1 | 16 2 1 4 | 74 32 | (-) 3174 | -0.003715 | | 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | 0.006651 | | 1 2 3 1 | 20 2 1 4 | 78 32 | (-) 3178 | -0.004017 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.003995 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.015475 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.004640 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.003627 | | 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.004213 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | -0.003968 | | 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | -0.004550 | | 1 2 3 1 | 20 2 1 5 | 78 42 | (-) 4178 | -0.004092 | | 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | 0.003577 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.004349 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.013581 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.008584 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.003995 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.015475 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.004349 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.013581 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.004640 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.008584 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.003627 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.006148 | | 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.004213 | | 3 1 1 2 | 2 11 4 2 | 32 82 | (-) 8132 | 0.003715 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | 0.003968 | | 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | 0.006651 | | 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | -0.004550 | | 3 1 1 2 | 2 15 4 2 | 32 86 | (-) 8532 | 0.004017 | | 3 1 1 2 | 2 15 5 2 | 42 86 | (-) 8542 | 0.004092 | | 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | 0.003577 | | 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.005107 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003513 | | 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004644 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003513 | | 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | 0.007059 | | 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.007746 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | 0.005845 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | 0.007059 | | 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | 0.003857 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.006784 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.007746 | | 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | -0.007409 | | 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.003654 | | 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | 0.003977 | | 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | -0.003748 | | 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004644 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (+) 8575 | 0.004756 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | -0.007409 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.003654 | | 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.003601 | | 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | -0.004169 | | 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | -0.003977 | | 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003603 | | 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.005107 | | 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | -0.003748 | | 4 1 1 1 | 1 14 1 4 | 1 77 | (-) 14561 | -0.003399 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | 0.005601 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.010821 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.005952 | | 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | 0.003793 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | 0.005260 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | 0.003655 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.009177 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | 0.005656 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004079 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.005712 | | 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.004561 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.006350 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | 0.004830 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | 0.005556 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | -0.004479 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.011885 | | 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.004513 | | 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | 0.004921 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.005948 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | 0.007901 | | 3 1 2 1 | 6 21 2 4 | 36 84 | (-) 15016 | 0.003436 | | 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | 0.003870 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.005443 | | 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | 0.004013 | | 3 1 2 1 | 2 3 2 5 | 32 87 | (-) 15192 | -0.003476 | | 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | 0.004453 | | 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | 0.003918 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.005674 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.003559 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.006970 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.003376 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.012173 | | 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | 0.005397 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005736 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | 0.003888 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003403 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.004704 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | 0.005034 | | 2 1 3 1 | 2 21 1 4 | 42 84 | (-) 15022 | -0.003709 | | 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | 0.003918 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.005712 | | 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.004561 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.003376 | | 3 2 2 2 | 1 10 1 2 | 21 125 | (-) 17461 | -0.003399 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | -0.005601 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | -0.010821 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.005952 | | 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | -0.003793 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.005674 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.006970 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.006350 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | 0.004830 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | 0.005556 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.004479 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | 0.011885 | | 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | -0.004513 | | 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | 0.004921 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.005948 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.003559 | | 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | 0.003655 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.009177 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | 0.003888 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003403 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.004704 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | 0.005034 | | 4 3 1 3 | 2 8 1 1 | 2 133 | (-) 17922 | -0.003709 | | 4 3 1 3 | 4 1 3 2 | 12 136 | (-) 18112 | -0.003476 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004079 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.012173 | | 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | 0.005397 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005736 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | -0.005260 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | 0.007901 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.005443 | | 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | 0.004013 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | 0.005656 | | 2 3 3 3 | 6 7 2 1 | 56 132 | (-) 17916 | 0.003436 | | 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | 0.003870 | | 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | 0.004453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199292 Printed all double excitations greater than 0.003363 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -458.8920132788490491 Iter. 1: Coupled cluster CC3 energy : -458.8996488254522319 Iter. 2: Coupled cluster CC3 energy : -458.9000153109961389 Iter. 3: Coupled cluster CC3 energy : -458.9001084287999674 Iter. 4: Coupled cluster CC3 energy : -458.9001106639260001 Iter. 5: Coupled cluster CC3 energy : -458.9001091880687113 Iter. 6: Coupled cluster CC3 energy : -458.9001094547001571 Iter. 7: Coupled cluster CC3 energy : -458.9001094846650517 Iter. 8: Coupled cluster CC3 energy : -458.9001094796774964 CC3 energy converged to within 0.10D-07 is -458.900109479677 Final 2-norm of the CC vector function: 3.30225644D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.6218185726 Total RSTAR energy: -458.8920132788 Total CC3 energy: -458.9001094797 +--------------------------------------------+ ! 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: 22660 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= 0.656953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5708084724 15.5324886535 2 0.6132943512 16.6885882243 3 0.6547089493 17.8155367653 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.329301007252127 @@ 1 2 -458.286815128476690 @@ 1 3 -458.245400530369295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6656 % Double Excitation Contribution : 7.3344 % ||T1||/||T2|| : 3.5545 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 | 85 | | 0.948515 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.084833 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.072928 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.072251 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.072928 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.072251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.192526 Printed all double excitations greater than 0.054164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4872 % Double Excitation Contribution : 3.5128 % ||T1||/||T2|| : 5.2409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.689312 | | 3 3 | 1 2 | 136 | | 0.689312 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056732 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196456 Printed all double excitations greater than 0.037485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6711 % Double Excitation Contribution : 5.3289 % ||T1||/||T2|| : 4.2149 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 | 86 | | -0.643446 | | 2 2 | 1 2 | 116 | | 0.482322 | | 3 3 | 1 2 | 136 | | 0.482322 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | -0.047276 | | 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | 0.057780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.194598 Printed all double excitations greater than 0.046169 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= 0.654709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570809 15.532510 2 0.613296 16.688628 3 0.654710 17.815571 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -458.245399287398300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6656 % Double Excitation Contribution : 7.3344 % ||T1||/||T2|| : 3.5545 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 | 85 | | 0.948515 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.084833 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.072928 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.072251 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.072928 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.072251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.192526 Printed all double excitations greater than 0.054164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4872 % Double Excitation Contribution : 3.5128 % ||T1||/||T2|| : 5.2409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.689312 | | 3 3 | 1 2 | 136 | | 0.689312 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056732 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196456 Printed all double excitations greater than 0.037485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6711 % Double Excitation Contribution : 5.3289 % ||T1||/||T2|| : 4.2149 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 | 86 | | -0.643446 | | 2 2 | 1 2 | 116 | | 0.482322 | | 3 3 | 1 2 | 136 | | 0.482322 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | -0.047276 | | 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | 0.057780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.194598 Printed all double excitations greater than 0.046169 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= 0.613296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570858 15.533832 2 0.613344 16.689938 Converged root to diff. -0.000048 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -458.286765525844146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6899 % Double Excitation Contribution : 7.3101 % ||T1||/||T2|| : 3.5609 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 | 85 | | 0.948643 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.084681 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.072706 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.072120 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.072706 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.072120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.192551 Printed all double excitations greater than 0.054074 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4949 % Double Excitation Contribution : 3.5051 % ||T1||/||T2|| : 5.2469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.689340 | | 3 3 | 1 2 | 136 | | 0.689340 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056650 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196464 Printed all double excitations greater than 0.037444 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.570858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570906 15.535135 Converged root to diff. -0.000048 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -458.329203742864195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7144 % Double Excitation Contribution : 7.2856 % ||T1||/||T2|| : 3.5673 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 | 85 | | 0.948767 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.084533 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.072511 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.071991 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.072511 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.071991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.192577 Printed all double excitations greater than 0.053984 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 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= 0.597140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5532331781 15.0542405661 2 0.5713198851 15.5464048993 3 0.5959115815 16.2155790003 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.346876301610280 @@ 1 2 -458.328789594613454 @@ 1 3 -458.304197898144821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5106 % Double Excitation Contribution (+/-): 0.3019 % / 1.1875 % ||T1||/||T2|| : 8.1326 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 | 85 | | 0.830156 | | 1 1 | 3 5 | 87 | | -0.203924 | | 2 2 | 1 2 | 116 | | -0.347637 | | 3 3 | 1 2 | 136 | | -0.347637 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.031953 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.030594 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.031510 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.030594 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.031510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198505 Printed all double excitations greater than 0.024408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9037 % Double Excitation Contribution (+/-): 0.2652 % / 0.8311 % ||T1||/||T2|| : 9.4982 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 | 85 | | 0.396590 | | 1 1 | 2 5 | 86 | | 0.281467 | | 2 2 | 1 2 | 116 | | 0.538963 | | 2 2 | 2 2 | 117 | | 0.258291 | | 3 3 | 1 2 | 136 | | 0.538963 | | 3 3 | 2 2 | 137 | | 0.258291 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.025539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198901 Printed all double excitations greater than 0.020941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0245 % Double Excitation Contribution (+/-): 0.1669 % / 0.8086 % ||T1||/||T2|| : 10.0755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.686704 | | 3 3 | 1 2 | 136 | | -0.686704 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | 0.041544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.199022 Printed all double excitations greater than 0.019753 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= 0.595912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553232 15.054210 2 0.571320 15.546397 3 0.595912 16.215582 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -458.304197795707637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5105 % Double Excitation Contribution (+/-): 0.3019 % / 1.1875 % ||T1||/||T2|| : 8.1325 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 | 85 | | 0.830173 | | 1 1 | 3 5 | 87 | | -0.203931 | | 2 2 | 1 2 | 116 | | -0.347614 | | 3 3 | 1 2 | 136 | | -0.347614 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.031953 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.030595 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.031511 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.030595 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.031511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198505 Printed all double excitations greater than 0.024409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9038 % Double Excitation Contribution (+/-): 0.2652 % / 0.8310 % ||T1||/||T2|| : 9.4985 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 | 85 | | 0.396554 | | 1 1 | 2 5 | 86 | | 0.281466 | | 2 2 | 1 2 | 116 | | 0.538977 | | 2 2 | 2 2 | 117 | | 0.258291 | | 3 3 | 1 2 | 136 | | 0.538977 | | 3 3 | 2 2 | 137 | | 0.258291 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.025540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198901 Printed all double excitations greater than 0.020940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0245 % Double Excitation Contribution (+/-): 0.1669 % / 0.8086 % ||T1||/||T2|| : 10.0755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.686704 | | 3 3 | 1 2 | 136 | | -0.686704 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | 0.041544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.199022 Printed all double excitations greater than 0.019753 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= 0.571320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553250 15.054695 2 0.571339 15.546929 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -458.328770337775268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5133 % Double Excitation Contribution (+/-): 0.3013 % / 1.1854 % ||T1||/||T2|| : 8.1402 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 | 85 | | 0.830107 | | 1 1 | 3 5 | 87 | | -0.203879 | | 2 2 | 1 2 | 116 | | -0.347726 | | 3 3 | 1 2 | 136 | | -0.347726 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.031919 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.030543 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.031480 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.030543 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.031480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9049 % Double Excitation Contribution (+/-): 0.2649 % / 0.8302 % ||T1||/||T2|| : 9.5036 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 | 85 | | 0.396724 | | 1 1 | 2 5 | 86 | | 0.281470 | | 2 2 | 1 2 | 116 | | 0.538922 | | 2 2 | 2 2 | 117 | | 0.258281 | | 3 3 | 1 2 | 136 | | 0.538922 | | 3 3 | 2 2 | 137 | | 0.258281 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.025511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020929 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.553250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553265 15.055099 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -458.346844740078382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5154 % Double Excitation Contribution (+/-): 0.3008 % / 1.1838 % ||T1||/||T2|| : 8.1460 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 | 85 | | 0.830134 | | 1 1 | 3 5 | 87 | | -0.203881 | | 2 2 | 1 2 | 116 | | -0.347708 | | 3 3 | 1 2 | 136 | | -0.347708 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.031893 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.030504 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.031456 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.030504 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.031456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198510 Printed all double excitations greater than 0.024369 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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= 0.620614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3910916863 10.6421461369 2 0.5090050083 13.8507308468 3 0.6188381005 16.8394413160 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.509017793391081 @@ 2 2 -458.391104471336007 @@ 2 3 -458.281271379196255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8509 % Double Excitation Contribution : 4.1491 % ||T1||/||T2|| : 4.8064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.965677 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.096640 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.069937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195807 Printed all double excitations greater than 0.040739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1372 % Double Excitation Contribution : 3.8628 % ||T1||/||T2|| : 4.9888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.925746 | | 1 2 | 3 2 | 74 | | -0.222527 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.065665 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.062592 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.045845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.196099 Printed all double excitations greater than 0.039308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4769 % Double Excitation Contribution : 4.5231 % ||T1||/||T2|| : 4.5944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.261897 | | 1 2 | 3 2 | 74 | | 0.912135 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.072779 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.044254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.195425 Printed all double excitations greater than 0.042535 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= 0.618838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391092 10.642166 2 0.509006 13.850769 3 0.618839 16.839471 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -458.281270299011339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8509 % Double Excitation Contribution : 4.1491 % ||T1||/||T2|| : 4.8064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.965677 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.096640 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.069937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195807 Printed all double excitations greater than 0.040739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1372 % Double Excitation Contribution : 3.8628 % ||T1||/||T2|| : 4.9888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.925746 | | 1 2 | 3 2 | 74 | | -0.222526 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.065665 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.062592 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.045845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.196099 Printed all double excitations greater than 0.039308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4769 % Double Excitation Contribution : 4.5231 % ||T1||/||T2|| : 4.5944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.261894 | | 1 2 | 3 2 | 74 | | 0.912136 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.072779 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.044254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.195425 Printed all double excitations greater than 0.042535 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= 0.509006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391193 10.644902 2 0.509118 13.853818 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= 0.509118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391193 10.644900 2 0.509118 13.853816 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -458.390991102449220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8795 % Double Excitation Contribution : 4.1205 % ||T1||/||T2|| : 4.8238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.965829 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.096152 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.069451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195836 Printed all double excitations greater than 0.040598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1537 % Double Excitation Contribution : 3.8463 % ||T1||/||T2|| : 4.9999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.925852 | | 1 2 | 3 2 | 74 | | -0.222494 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.065401 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.062379 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.045601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.196116 Printed all double excitations greater than 0.039224 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391297 10.647735 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391297 10.647733 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -458.508812469259396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9070 % Double Excitation Contribution : 4.0930 % ||T1||/||T2|| : 4.8406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.965973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.095685 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.068985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195864 Printed all double excitations greater than 0.040462 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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= 0.600627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3794466977 10.3252698795 2 0.4712429020 12.8231716636 3 0.5993347420 16.3087279356 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.520662781933993 @@ 2 2 -458.428866577637962 @@ 2 3 -458.300774737652375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8518 % Double Excitation Contribution (+/-): 0.2518 % / 0.8965 % ||T1||/||T2|| : 9.2786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.965971 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.037334 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.024673 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.035278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1260 % Double Excitation Contribution (+/-): 0.1534 % / 0.7206 % ||T1||/||T2|| : 10.6496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.879748 | | 1 2 | 3 2 | 74 | | -0.345725 | | 1 2 | 5 2 | 76 | | 0.217730 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.028130 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.020167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.018698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8118 % Double Excitation Contribution (+/-): 0.2237 % / 0.9644 % ||T1||/||T2|| : 9.1194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.406888 | | 1 2 | 3 2 | 74 | | 0.871369 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.024543 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.022385 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.023334 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.025053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021801 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= 0.599335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379446 10.325253 2 0.471243 12.823177 3 0.599334 16.308718 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -458.300775114606893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8518 % Double Excitation Contribution (+/-): 0.2518 % / 0.8965 % ||T1||/||T2|| : 9.2786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.965972 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.037334 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.024673 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.035278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1260 % Double Excitation Contribution (+/-): 0.1534 % / 0.7206 % ||T1||/||T2|| : 10.6496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.879750 | | 1 2 | 3 2 | 74 | | -0.345724 | | 1 2 | 5 2 | 76 | | 0.217729 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.028130 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.020167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.018698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8118 % Double Excitation Contribution (+/-): 0.2237 % / 0.9644 % ||T1||/||T2|| : 9.1194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.406885 | | 1 2 | 3 2 | 74 | | 0.871370 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.024543 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.022385 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.023334 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.025053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021801 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= 0.471243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379545 10.327952 2 0.471345 12.825948 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= 0.471345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379545 10.327953 2 0.471345 12.825947 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 -458.428764570646308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8611 % Double Excitation Contribution (+/-): 0.2493 % / 0.8895 % ||T1||/||T2|| : 9.3170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.966031 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.037109 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.024445 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.035007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1304 % Double Excitation Contribution (+/-): 0.1525 % / 0.7171 % ||T1||/||T2|| : 10.6767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.879790 | | 1 2 | 3 2 | 74 | | -0.345723 | | 1 2 | 5 2 | 76 | | 0.217695 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.028003 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.020052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018651 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.379545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379615 10.329847 Converged root to diff. -0.000070 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -458.520494578460557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8672 % Double Excitation Contribution (+/-): 0.2477 % / 0.8850 % ||T1||/||T2|| : 9.3423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.966065 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.036963 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.024297 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.034832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198864 Printed all double excitations greater than 0.021286 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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= 0.620614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3910916863 10.6421461369 2 0.5090050083 13.8507308468 3 0.6188381005 16.8394413160 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.509017793391081 @@ 3 2 -458.391104471336007 @@ 3 3 -458.281271379196198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8509 % Double Excitation Contribution : 4.1491 % ||T1||/||T2|| : 4.8064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.965677 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.069937 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.096640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195807 Printed all double excitations greater than 0.040739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1372 % Double Excitation Contribution : 3.8628 % ||T1||/||T2|| : 4.9888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.925746 | | 1 3 | 3 2 | 82 | | -0.222527 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.045845 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.062592 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.065665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.196099 Printed all double excitations greater than 0.039308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4769 % Double Excitation Contribution : 4.5231 % ||T1||/||T2|| : 4.5944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.261897 | | 1 3 | 3 2 | 82 | | 0.912135 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.044254 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.072779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.195425 Printed all double excitations greater than 0.042535 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= 0.618838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391092 10.642166 2 0.509006 13.850769 3 0.618839 16.839471 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -458.281270299011339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8509 % Double Excitation Contribution : 4.1491 % ||T1||/||T2|| : 4.8064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.965677 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.069937 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.096640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195807 Printed all double excitations greater than 0.040739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1372 % Double Excitation Contribution : 3.8628 % ||T1||/||T2|| : 4.9888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.925746 | | 1 3 | 3 2 | 82 | | -0.222526 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.045845 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.062592 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.065665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.196099 Printed all double excitations greater than 0.039308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4769 % Double Excitation Contribution : 4.5231 % ||T1||/||T2|| : 4.5944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.261894 | | 1 3 | 3 2 | 82 | | 0.912136 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.044254 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.072779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.195425 Printed all double excitations greater than 0.042535 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= 0.509006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391193 10.644902 2 0.509118 13.853818 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= 0.509118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391193 10.644900 2 0.509118 13.853816 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -458.390991102449220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8795 % Double Excitation Contribution : 4.1205 % ||T1||/||T2|| : 4.8238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.965829 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.069451 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.096152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195836 Printed all double excitations greater than 0.040598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1537 % Double Excitation Contribution : 3.8463 % ||T1||/||T2|| : 4.9999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.925852 | | 1 3 | 3 2 | 82 | | -0.222494 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.045601 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.062379 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.065401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.196116 Printed all double excitations greater than 0.039224 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391297 10.647735 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391297 10.647733 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -458.508812469259396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9070 % Double Excitation Contribution : 4.0930 % ||T1||/||T2|| : 4.8406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.965973 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.068985 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.095685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195864 Printed all double excitations greater than 0.040462 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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= 0.600627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3794466977 10.3252698795 2 0.4712429020 12.8231716636 3 0.5993347420 16.3087279356 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.520662781933936 @@ 3 2 -458.428866577637905 @@ 3 3 -458.300774737652318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8518 % Double Excitation Contribution (+/-): 0.2518 % / 0.8965 % ||T1||/||T2|| : 9.2786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.965971 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.035278 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.037334 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.024673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1260 % Double Excitation Contribution (+/-): 0.1534 % / 0.7206 % ||T1||/||T2|| : 10.6496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.879748 | | 1 3 | 3 2 | 82 | | -0.345725 | | 1 3 | 5 2 | 84 | | 0.217730 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.020167 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.028130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.018698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8118 % Double Excitation Contribution (+/-): 0.2237 % / 0.9644 % ||T1||/||T2|| : 9.1194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.406888 | | 1 3 | 3 2 | 82 | | 0.871369 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.023334 | | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.025053 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.022385 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.024543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021801 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= 0.599335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379446 10.325253 2 0.471243 12.823177 3 0.599334 16.308718 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -458.300775114606836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8518 % Double Excitation Contribution (+/-): 0.2518 % / 0.8965 % ||T1||/||T2|| : 9.2786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.965972 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.035278 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.037334 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.024673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1260 % Double Excitation Contribution (+/-): 0.1534 % / 0.7206 % ||T1||/||T2|| : 10.6496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.879750 | | 1 3 | 3 2 | 82 | | -0.345724 | | 1 3 | 5 2 | 84 | | 0.217729 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.020167 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.028130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.018698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8118 % Double Excitation Contribution (+/-): 0.2237 % / 0.9644 % ||T1||/||T2|| : 9.1194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.406885 | | 1 3 | 3 2 | 82 | | 0.871370 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.023334 | | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.025053 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.022385 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.024543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021801 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= 0.471243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379545 10.327952 2 0.471345 12.825948 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= 0.471345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379545 10.327953 2 0.471345 12.825947 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 -458.428764570646308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8611 % Double Excitation Contribution (+/-): 0.2493 % / 0.8895 % ||T1||/||T2|| : 9.3170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.966031 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.035007 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.037109 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.024445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1304 % Double Excitation Contribution (+/-): 0.1525 % / 0.7171 % ||T1||/||T2|| : 10.6767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.879790 | | 1 3 | 3 2 | 82 | | -0.345723 | | 1 3 | 5 2 | 84 | | 0.217695 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.020052 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.028003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018651 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.379545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379615 10.329847 Converged root to diff. -0.000070 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -458.520494578460557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8672 % Double Excitation Contribution (+/-): 0.2477 % / 0.8850 % ||T1||/||T2|| : 9.3423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.966065 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.034832 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.036963 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.024297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198864 Printed all double excitations greater than 0.021286 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 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= 0.684520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6132635074 16.6877489226 2 0.6157364976 16.7550424076 3 0.6839159166 18.6102987745 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.286845972247761 @@ 4 2 -458.284372982102468 @@ 4 3 -458.216193563054730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7115 % Double Excitation Contribution : 4.2885 % ||T1||/||T2|| : 4.7242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686536 | | 3 2 | 1 2 | 31 | | 0.686536 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060701 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052398 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060701 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195664 Printed all double excitations greater than 0.041418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9663 % Double Excitation Contribution : 4.0337 % ||T1||/||T2|| : 4.8776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.682648 | | 3 2 | 1 2 | 31 | | 0.682648 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049367 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049367 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049367 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195925 Printed all double excitations greater than 0.040168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1493 % Double Excitation Contribution : 3.8507 % ||T1||/||T2|| : 4.9969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.684320 | | 3 2 | 2 2 | 32 | | -0.684320 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009826 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009826 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.009410 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.009410 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.011211 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.011490 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | 0.032895 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.014338 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009625 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.032895 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009625 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.015614 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.020105 | | 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | -0.031799 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.010348 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.018953 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.031799 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.018953 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.032895 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.031799 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009625 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.018953 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.011211 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.015614 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.011490 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.020105 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | 0.032895 | | 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | -0.031799 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.014338 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.010348 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009625 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.018953 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.014225 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.015998 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | 0.015377 | | 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | -0.014225 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.014225 | | 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | 0.015998 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.015998 | | 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | -0.014225 | | 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | 0.015998 | | 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | 0.015377 | | 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | 0.015377 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | -0.015377 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.022073 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.022073 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.012511 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.018377 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.012169 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008775 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.011500 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.024786 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.011699 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.012079 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.017832 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.014897 | | 3 1 2 1 | 2 14 1 4 | 22 77 | 14582 | 0.011213 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | -0.024786 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.009305 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.010244 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.011699 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.022174 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.011054 | | 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | 0.008067 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.018377 | | 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.008620 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.022073 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.024786 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.011699 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.012079 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.023538 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.017686 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.018377 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.009748 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.008450 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | -0.009831 | | 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | 0.010634 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.018377 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.012079 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.017832 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.022073 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.012511 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.012079 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.014897 | | 2 2 3 2 | 2 10 1 2 | 42 125 | 17482 | -0.011213 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.024786 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.009305 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.010244 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.011699 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.018377 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.008450 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | 0.009831 | | 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | -0.010634 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.018377 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.011500 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.023538 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.017686 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.018377 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.009748 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.022174 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.011054 | | 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | -0.008067 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.012169 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008775 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.018377 | | 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.008620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196112 Printed all double excitations greater than 0.007849 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= 0.683916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.613264 16.687763 2 0.615737 16.755054 3 0.683916 18.610312 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -458.216193093229720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7115 % Double Excitation Contribution : 4.2885 % ||T1||/||T2|| : 4.7242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686536 | | 3 2 | 1 2 | 31 | | 0.686536 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060701 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052398 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060701 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195664 Printed all double excitations greater than 0.041418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9663 % Double Excitation Contribution : 4.0337 % ||T1||/||T2|| : 4.8776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.682648 | | 3 2 | 1 2 | 31 | | 0.682648 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049367 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049367 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049367 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195925 Printed all double excitations greater than 0.040168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1493 % Double Excitation Contribution : 3.8507 % ||T1||/||T2|| : 4.9969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.684320 | | 3 2 | 2 2 | 32 | | -0.684320 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009826 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009826 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.009410 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.009410 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.011211 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.011490 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | 0.032895 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.014338 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009625 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.032895 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009625 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.015614 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.020105 | | 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | -0.031799 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.010348 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.018953 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.031799 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.018953 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.032895 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.031799 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009625 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.018953 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.011211 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.015614 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.011490 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.020105 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | 0.032895 | | 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | -0.031799 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.014338 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.010348 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009625 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.018953 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.014225 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.015998 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | 0.015377 | | 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | -0.014225 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.014225 | | 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | 0.015998 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.015998 | | 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | -0.014225 | | 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | 0.015998 | | 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | 0.015377 | | 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | 0.015377 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | -0.015377 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.022073 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.022073 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.012511 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.018377 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.012169 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008775 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.011500 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.024786 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.011699 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.012079 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.017832 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.014897 | | 3 1 2 1 | 2 14 1 4 | 22 77 | 14582 | 0.011213 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | -0.024786 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.009305 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.010244 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.011699 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.022174 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.011054 | | 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | 0.008067 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.018377 | | 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.008620 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.022073 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.024786 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.011699 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.012079 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.023538 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.017686 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.018377 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.009748 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.008450 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | -0.009831 | | 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | 0.010634 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.018377 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.012079 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.017832 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.022073 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.012511 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.012079 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.014897 | | 2 2 3 2 | 2 10 1 2 | 42 125 | 17482 | -0.011213 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.024786 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.009305 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.010244 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.011699 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.018377 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.008450 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | 0.009831 | | 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | -0.010634 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.018377 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.011500 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.023538 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.017686 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.018377 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.009748 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.022174 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.011054 | | 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | -0.008067 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.012169 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008775 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.018377 | | 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.008620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196112 Printed all double excitations greater than 0.007849 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= 0.615737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.613340 16.689837 2 0.615800 16.756757 Converged root to diff. -0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.284309967866136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7275 % Double Excitation Contribution : 4.2725 % ||T1||/||T2|| : 4.7335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686595 | | 3 2 | 1 2 | 31 | | 0.686595 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060594 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052267 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060594 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195681 Printed all double excitations greater than 0.041340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9789 % Double Excitation Contribution : 4.0211 % ||T1||/||T2|| : 4.8856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.682697 | | 3 2 | 1 2 | 31 | | 0.682697 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049243 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049243 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049243 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195938 Printed all double excitations greater than 0.040105 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.613340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.613342 16.689893 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -458.286767181298273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7275 % Double Excitation Contribution : 4.2725 % ||T1||/||T2|| : 4.7335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686595 | | 3 2 | 1 2 | 31 | | 0.686595 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060594 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052267 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060594 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195681 Printed all double excitations greater than 0.041340 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 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= 0.653816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5958635671 16.2142724601 2 0.6172062377 16.7950360706 3 0.6537647613 17.7898441034 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.304245912614135 @@ 4 2 -458.282903241985423 @@ 4 3 -458.246344718350031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0219 % Double Excitation Contribution (+/-): 0.1673 % / 0.8107 % ||T1||/||T2|| : 10.0620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686695 | | 3 2 | 1 2 | 31 | | 0.686695 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022890 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7436 % Double Excitation Contribution (+/-): 0.1890 % / 1.0674 % ||T1||/||T2|| : 8.8653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.694736 | | 3 2 | 1 2 | 31 | | 0.694736 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028899 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2172 % Double Excitation Contribution (+/-): 0.1183 % / 0.6644 % ||T1||/||T2|| : 11.2584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.685411 | | 3 2 | 2 2 | 32 | | 0.685411 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.005080 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.005080 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005411 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005411 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.006439 | | 1 2 3 1 | 16 2 1 4 | 74 32 | (-) 3174 | -0.004016 | | 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | 0.006990 | | 1 2 3 1 | 20 2 1 4 | 78 32 | (-) 3178 | -0.004144 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.004137 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.016269 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.004746 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.004035 | | 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.004548 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | -0.004441 | | 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | -0.004926 | | 1 2 3 1 | 20 2 1 5 | 78 42 | (-) 4178 | -0.004301 | | 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | 0.003705 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.004585 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.014510 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.008743 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.004137 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.016269 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.004585 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.014510 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.004746 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.008743 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.004035 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.006439 | | 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.004548 | | 3 1 1 2 | 2 11 4 2 | 32 82 | (-) 8132 | 0.004016 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | 0.004441 | | 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | 0.006990 | | 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | -0.004926 | | 3 1 1 2 | 2 15 4 2 | 32 86 | (-) 8532 | 0.004144 | | 3 1 1 2 | 2 15 5 2 | 42 86 | (-) 8542 | 0.004301 | | 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | 0.003705 | | 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | 0.003556 | | 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.005203 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003607 | | 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004765 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003607 | | 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | 0.008083 | | 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | -0.003556 | | 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.008434 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | 0.006596 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | 0.008083 | | 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | 0.004463 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.007543 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.008434 | | 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | -0.007779 | | 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.003822 | | 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | 0.004044 | | 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | -0.003810 | | 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004765 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (+) 8575 | 0.005076 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | -0.007779 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.003822 | | 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.003687 | | 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | -0.004335 | | 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | -0.004044 | | 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003721 | | 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.005203 | | 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | -0.003810 | | 4 1 1 1 | 1 14 1 4 | 1 77 | (-) 14561 | -0.003599 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | 0.005888 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.011459 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.006277 | | 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | 0.003906 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | 0.005581 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | 0.003803 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.009262 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | 0.005923 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004204 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.006291 | | 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.004544 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.007001 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | 0.005313 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | 0.005909 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | -0.004836 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.012778 | | 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.004770 | | 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | 0.005164 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.006051 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | 0.008371 | | 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | 0.003964 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.005603 | | 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | 0.004103 | | 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | 0.004526 | | 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | 0.004370 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.006284 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.004062 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.007792 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.003636 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.013231 | | 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | 0.005706 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005805 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | 0.004170 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003615 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.004975 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | 0.005319 | | 2 1 3 1 | 2 21 1 4 | 42 84 | (-) 15022 | -0.003780 | | 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | 0.004370 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.006291 | | 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.004544 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.003636 | | 3 2 2 2 | 1 10 1 2 | 21 125 | (-) 17461 | -0.003599 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | -0.005888 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | -0.011459 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.006277 | | 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | -0.003906 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.006284 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.007792 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.007001 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | 0.005313 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | 0.005909 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.004836 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | 0.012778 | | 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | -0.004770 | | 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | 0.005164 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.006051 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.004062 | | 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | 0.003803 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.009262 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | 0.004170 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003615 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.004975 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | 0.005319 | | 4 3 1 3 | 2 8 1 1 | 2 133 | (-) 17922 | -0.003780 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004204 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.013231 | | 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | 0.005706 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005805 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | -0.005581 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | 0.008371 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.005603 | | 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | 0.004103 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | 0.005923 | | 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | 0.003964 | | 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | 0.004526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.199216 Printed all double excitations greater than 0.003539 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= 0.653765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.595864 16.214273 2 0.617206 16.795036 3 0.653765 17.789845 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -458.246344702185695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0219 % Double Excitation Contribution (+/-): 0.1673 % / 0.8107 % ||T1||/||T2|| : 10.0620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686695 | | 3 2 | 1 2 | 31 | | 0.686695 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022890 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7436 % Double Excitation Contribution (+/-): 0.1890 % / 1.0674 % ||T1||/||T2|| : 8.8653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.694736 | | 3 2 | 1 2 | 31 | | 0.694736 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028899 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2172 % Double Excitation Contribution (+/-): 0.1183 % / 0.6644 % ||T1||/||T2|| : 11.2584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.685411 | | 3 2 | 2 2 | 32 | | 0.685411 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.005080 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.005080 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005411 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005411 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.006439 | | 1 2 3 1 | 16 2 1 4 | 74 32 | (-) 3174 | -0.004016 | | 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | 0.006990 | | 1 2 3 1 | 20 2 1 4 | 78 32 | (-) 3178 | -0.004144 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.004137 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.016269 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.004746 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.004035 | | 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.004548 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | -0.004441 | | 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | -0.004926 | | 1 2 3 1 | 20 2 1 5 | 78 42 | (-) 4178 | -0.004301 | | 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | 0.003705 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.004585 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.014510 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.008743 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.004137 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.016269 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.004585 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.014510 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.004746 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.008743 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.004035 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.006439 | | 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.004548 | | 3 1 1 2 | 2 11 4 2 | 32 82 | (-) 8132 | 0.004016 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | 0.004441 | | 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | 0.006990 | | 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | -0.004926 | | 3 1 1 2 | 2 15 4 2 | 32 86 | (-) 8532 | 0.004144 | | 3 1 1 2 | 2 15 5 2 | 42 86 | (-) 8542 | 0.004301 | | 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | 0.003705 | | 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | 0.003556 | | 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.005203 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003607 | | 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004765 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003607 | | 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | 0.008083 | | 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | -0.003556 | | 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.008434 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | 0.006596 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | 0.008083 | | 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | 0.004463 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.007543 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.008434 | | 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | -0.007779 | | 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.003822 | | 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | 0.004044 | | 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | -0.003810 | | 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004765 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (+) 8575 | 0.005076 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | -0.007779 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.003822 | | 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.003687 | | 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | -0.004335 | | 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | -0.004044 | | 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003721 | | 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.005203 | | 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | -0.003810 | | 4 1 1 1 | 1 14 1 4 | 1 77 | (-) 14561 | -0.003599 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | 0.005888 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.011459 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.006277 | | 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | 0.003906 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | 0.005581 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | 0.003803 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.009262 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | 0.005923 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004204 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.006291 | | 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.004544 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.007001 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | 0.005313 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | 0.005909 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | -0.004836 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.012778 | | 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.004770 | | 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | 0.005164 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.006051 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | 0.008371 | | 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | 0.003964 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.005603 | | 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | 0.004103 | | 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | 0.004526 | | 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | 0.004370 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.006284 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.004062 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.007792 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.003636 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.013231 | | 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | 0.005706 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005805 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | 0.004170 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003615 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.004975 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | 0.005319 | | 2 1 3 1 | 2 21 1 4 | 42 84 | (-) 15022 | -0.003780 | | 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | 0.004370 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.006291 | | 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.004544 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.003636 | | 3 2 2 2 | 1 10 1 2 | 21 125 | (-) 17461 | -0.003599 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | -0.005888 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | -0.011459 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.006277 | | 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | -0.003906 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.006284 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.007792 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.007001 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | 0.005313 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | 0.005909 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.004836 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | 0.012778 | | 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | -0.004770 | | 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | 0.005164 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.006051 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.004062 | | 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | 0.003803 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.009262 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | 0.004170 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003615 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.004975 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | 0.005319 | | 4 3 1 3 | 2 8 1 1 | 2 133 | (-) 17922 | -0.003780 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004204 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.013231 | | 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | 0.005706 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005805 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | -0.005581 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | 0.008371 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.005603 | | 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | 0.004103 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | 0.005923 | | 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | 0.003964 | | 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | 0.004526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.199216 Printed all double excitations greater than 0.003539 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= 0.617206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.595894 16.215113 2 0.617245 16.796100 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.282864134765930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0235 % Double Excitation Contribution (+/-): 0.1670 % / 0.8095 % ||T1||/||T2|| : 10.0699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686703 | | 3 2 | 1 2 | 31 | | 0.686703 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022859 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199021 Printed all double excitations greater than 0.019764 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7465 % Double Excitation Contribution (+/-): 0.1886 % / 1.0648 % ||T1||/||T2|| : 8.8758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.694748 | | 3 2 | 1 2 | 31 | | 0.694748 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028865 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198743 Printed all double excitations greater than 0.022392 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.595894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.595896 16.215161 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -458.304213268514445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0235 % Double Excitation Contribution (+/-): 0.1670 % / 0.8095 % ||T1||/||T2|| : 10.0699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686703 | | 3 2 | 1 2 | 31 | | 0.686703 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022859 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199021 Printed all double excitations greater than 0.019764 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -458.6218185726 Total MP2 energy: -458.8739110384 Total CC2 energy: -458.8746809332 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5810268 | 15.81054 | 127520.644 | 96.00 | | ^1A1 | 2 | 0.6199044 | 16.86846 | 136053.286 | 98.01 | | ^1A1 | 3 | 0.6639825 | 18.06788 | 145727.310 | 97.24 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5587602 | 15.20464 | 122633.697 | 99.25 | | ^3A1 | 2 | 0.5763502 | 15.68329 | 126494.257 | 99.22 | | ^3A1 | 3 | 0.6001584 | 16.33114 | 131719.548 | 99.38 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3948625 | 10.74475 | 86662.293 | 97.31 | | ^1B1 | 2 | 0.5147590 | 14.00730 | 112976.533 | 97.70 | | ^1B1 | 3 | 0.6260514 | 17.03573 | 137402.401 | 97.42 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3825356 | 10.40932 | 83956.860 | 99.21 | | ^3B1 | 2 | 0.4747800 | 12.91942 | 104202.163 | 99.44 | | ^3B1 | 3 | 0.6047813 | 16.45694 | 132734.159 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3948625 | 10.74475 | 86662.293 | 97.31 | | ^1B2 | 2 | 0.5147590 | 14.00730 | 112976.533 | 97.70 | | ^1B2 | 3 | 0.6260514 | 17.03573 | 137402.401 | 97.42 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3825356 | 10.40932 | 83956.860 | 99.21 | | ^3B2 | 2 | 0.4747800 | 12.91942 | 104202.163 | 99.44 | | ^3B2 | 3 | 0.6047813 | 16.45694 | 132734.159 | 99.27 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6199044 | 16.86846 | 136053.291 | 97.59 | | ^1A2 | 2 | 0.6223924 | 16.93616 | 136599.338 | 97.72 | | ^1A2 | 3 | 0.6921565 | 18.83454 | 151910.800 | 97.94 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6001591 | 16.33116 | 131719.688 | 99.38 | | ^3A2 | 2 | 0.6242133 | 16.98571 | 136998.973 | 99.28 | | ^3A2 | 3 | 0.6580227 | 17.90571 | 144419.287 | 99.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.2936541205 2 ^1A1 -458.2547765456 3 ^1A1 -458.2106984460 1 ^3A1 -458.3159206890 2 ^3A1 -458.2983306838 3 ^3A1 -458.2745225087 1 ^1B1 -458.4798184674 2 ^1B1 -458.3599219670 3 ^1B1 -458.2486295260 1 ^3B1 -458.4921453289 2 ^3B1 -458.3999009385 3 ^3B1 -458.2698995988 1 ^1B2 -458.4798184674 2 ^1B2 -458.3599219670 3 ^1B2 -458.2486295260 1 ^3B2 -458.4921453289 2 ^3B2 -458.3999009385 3 ^3B2 -458.2698995988 1 ^1A2 -458.2547765232 2 ^1A2 -458.2522885462 3 ^1A2 -458.1825243944 1 ^3A2 -458.2745218708 2 ^3A2 -458.2504676752 3 ^3A2 -458.2166582390 Total SCF energy: -458.6218185726 Total RSTAR energy: -458.8746809332 Total CCSD energy: -458.8920132788 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5736806 | 15.61064 | 125908.339 | 94.13 | | ^1A1 | 2 | 0.6151504 | 16.73909 | 135009.905 | 96.97 | | ^1A1 | 3 | 0.6569533 | 17.87661 | 144184.585 | 95.51 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5546421 | 15.09258 | 121729.876 | 98.84 | | ^3A1 | 2 | 0.5722706 | 15.57228 | 125598.884 | 99.05 | | ^3A1 | 3 | 0.5971396 | 16.24900 | 131056.995 | 99.16 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3930921 | 10.69658 | 86273.733 | 96.51 | | ^1B1 | 2 | 0.5105541 | 13.89288 | 112053.668 | 96.60 | | ^1B1 | 3 | 0.6206144 | 16.88778 | 136209.106 | 96.10 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3809417 | 10.36595 | 83607.042 | 99.04 | | ^3B1 | 2 | 0.4719441 | 12.84225 | 103579.767 | 99.23 | | ^3B1 | 3 | 0.6006268 | 16.34389 | 131822.354 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3930921 | 10.69658 | 86273.733 | 96.51 | | ^1B2 | 2 | 0.5105541 | 13.89288 | 112053.668 | 96.60 | | ^1B2 | 3 | 0.6206144 | 16.88778 | 136209.106 | 96.10 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3809417 | 10.36595 | 83607.042 | 99.04 | | ^3B2 | 2 | 0.4719441 | 12.84225 | 103579.767 | 99.23 | | ^3B2 | 3 | 0.6006268 | 16.34389 | 131822.354 | 98.99 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6151505 | 16.73910 | 135009.929 | 96.33 | | ^1A2 | 2 | 0.6174318 | 16.80117 | 135510.616 | 96.53 | | ^1A2 | 3 | 0.6845197 | 18.62673 | 150234.701 | 96.50 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5971396 | 16.24899 | 131056.987 | 99.16 | | ^3A2 | 2 | 0.6186922 | 16.83547 | 135787.243 | 98.94 | | ^3A2 | 3 | 0.6538156 | 17.79123 | 143495.935 | 99.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.3183326713 2 ^1A1 -458.2768628848 3 ^1A1 -458.2350599645 1 ^3A1 -458.3373711469 2 ^3A1 -458.3197426505 3 ^3A1 -458.2948736688 1 ^1B1 -458.4989212263 2 ^1B1 -458.3814591971 3 ^1B1 -458.2713989208 1 ^3B1 -458.5110715611 2 ^3B1 -458.4200691321 3 ^3B1 -458.2913864339 1 ^1B2 -458.4989212263 2 ^1B2 -458.3814591971 3 ^1B2 -458.2713989208 1 ^3B2 -458.5110715611 2 ^3B2 -458.4200691321 3 ^3B2 -458.2913864339 1 ^1A2 -458.2768627743 2 ^1A2 -458.2745814764 3 ^1A2 -458.2074936091 1 ^3A2 -458.2948737035 2 ^3A2 -458.2733210698 3 ^3A2 -458.2381976868 Total SCF energy: -458.6218185726 Total RSTAR energy: -458.8920132788 Total CC3 energy: -458.9001094797 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5709057 | 15.53514 | 125299.325 | 92.71 | | ^1A1 | 2 | 0.6133440 | 16.68994 | 134613.437 | 96.49 | | ^1A1 | 3 | 0.6547102 | 17.81557 | 143692.277 | 94.67 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5532647 | 15.05510 | 121427.574 | 98.52 | | ^3A1 | 2 | 0.5713391 | 15.54693 | 125394.446 | 98.90 | | ^3A1 | 3 | 0.5959117 | 16.21558 | 130787.496 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3912970 | 10.64773 | 85879.766 | 95.91 | | ^1B1 | 2 | 0.5091184 | 13.85382 | 111738.567 | 96.15 | | ^1B1 | 3 | 0.6188392 | 16.83947 | 135819.500 | 95.48 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3796149 | 10.32985 | 83315.840 | 98.87 | | ^3B1 | 2 | 0.4713449 | 12.82595 | 103448.249 | 99.13 | | ^3B1 | 3 | 0.5993344 | 16.30872 | 131538.688 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3912970 | 10.64773 | 85879.766 | 95.91 | | ^1B2 | 2 | 0.5091184 | 13.85382 | 111738.567 | 96.15 | | ^1B2 | 3 | 0.6188392 | 16.83947 | 135819.500 | 95.48 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3796149 | 10.32985 | 83315.840 | 98.87 | | ^3B2 | 2 | 0.4713449 | 12.82595 | 103448.249 | 99.13 | | ^3B2 | 3 | 0.5993344 | 16.30872 | 131538.688 | 98.81 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6133423 | 16.68989 | 134613.074 | 95.73 | | ^1A2 | 2 | 0.6157995 | 16.75676 | 135152.370 | 95.98 | | ^1A2 | 3 | 0.6839164 | 18.61031 | 150102.295 | 96.15 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5958962 | 16.21516 | 130784.100 | 99.02 | | ^3A2 | 2 | 0.6172453 | 16.79610 | 135469.693 | 98.75 | | ^3A2 | 3 | 0.6537648 | 17.78984 | 143484.782 | 99.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.3292037429 2 ^1A1 -458.2867655258 3 ^1A1 -458.2453992874 1 ^3A1 -458.3468447401 2 ^3A1 -458.3287703378 3 ^3A1 -458.3041977957 1 ^1B1 -458.5088124693 2 ^1B1 -458.3909911024 3 ^1B1 -458.2812702990 1 ^3B1 -458.5204945785 2 ^3B1 -458.4287645706 3 ^3B1 -458.3007751146 1 ^1B2 -458.5088124693 2 ^1B2 -458.3909911024 3 ^1B2 -458.2812702990 1 ^3B2 -458.5204945785 2 ^3B2 -458.4287645706 3 ^3B2 -458.3007751146 1 ^1A2 -458.2867671813 2 ^1A2 -458.2843099679 3 ^1A2 -458.2161930932 1 ^3A2 -458.3042132685 2 ^3A2 -458.2828641348 3 ^3A2 -458.2463447022 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 4068.730 1030.533 Date and time (Linux) : Thu Jan 16 09:07:17 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 7 minutes 49 seconds Total wall time used in DALTON: 17 minutes 11 seconds Date and time (Linux) : Thu Jan 16 09:07:17 2020 Host name : nazare094.cluster