************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 18:34:47 2020 Host name : nazare074.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ 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 2.000 ******************************************************************* *********** 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-pVQZ" 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-pVQZ" 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 0.05602657 Isotope 1 1 : 0.00000000 0.00000000 -1.94397343 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-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 139 109 ---------------------------------------------------------------------- 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 -1.9439734263 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0560265737 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 : 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.097255 0.000000 1.000000 0.000000 IC 1.097255 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 460584.68 MHz ( 15.363451 cm-1) @ Nuclear repulsion energy : 8.500000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 48 25 25 11 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H s 4 5 H pz 7 6 H pz 10 7 H pz 13 8 H dxx 14 9 H dyy 17 10 H dzz 19 11 H dxx 20 12 H dyy 23 13 H dzz 25 14 H fxxz 28 15 H fyyz 33 16 H fzzz 35 17 Cl s 36 18 Cl s 37 19 Cl s 38 20 Cl s 39 21 Cl s 40 22 Cl s 41 23 Cl pz 44 24 Cl pz 47 25 Cl pz 50 26 Cl pz 53 27 Cl pz 56 28 Cl dxx 57 29 Cl dyy 60 30 Cl dzz 62 31 Cl dxx 63 32 Cl dyy 66 33 Cl dzz 68 34 Cl dxx 69 35 Cl dyy 72 36 Cl dzz 74 37 Cl fxxz 77 38 Cl fyyz 82 39 Cl fzzz 84 40 Cl fxxz 87 41 Cl fyyz 92 42 Cl fzzz 94 43 Cl g500 95 44 Cl g500 98 45 Cl g500 100 46 Cl g500 105 47 Cl g500 107 48 Cl g500 109 Symmetry B1 ( 2) 49 H px 5 50 H px 8 51 H px 11 52 H dxz 16 53 H dxz 22 54 H fxxx 26 55 H fxyy 29 56 H fxzz 31 57 Cl px 42 58 Cl px 45 59 Cl px 48 60 Cl px 51 61 Cl px 54 62 Cl dxz 59 63 Cl dxz 65 64 Cl dxz 71 65 Cl fxxx 75 66 Cl fxyy 78 67 Cl fxzz 80 68 Cl fxxx 85 69 Cl fxyy 88 70 Cl fxzz 90 71 Cl g500 97 72 Cl g500 102 73 Cl g500 104 Symmetry B2 ( 3) 74 H py 6 75 H py 9 76 H py 12 77 H dyz 18 78 H dyz 24 79 H fxxy 27 80 H fyyy 32 81 H fyzz 34 82 Cl py 43 83 Cl py 46 84 Cl py 49 85 Cl py 52 86 Cl py 55 87 Cl dyz 61 88 Cl dyz 67 89 Cl dyz 73 90 Cl fxxy 76 91 Cl fyyy 81 92 Cl fyzz 83 93 Cl fxxy 86 94 Cl fyyy 91 95 Cl fyzz 93 96 Cl g500 99 97 Cl g500 106 98 Cl g500 108 Symmetry A2 ( 4) 99 H dxy 15 100 H dxy 21 101 H fxyz 30 102 Cl dxy 58 103 Cl dxy 64 104 Cl dxy 70 105 Cl fxyz 79 106 Cl fxyz 89 107 Cl g500 96 108 Cl g500 101 109 Cl g500 103 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 -0.99152167 -2.52019655 -8.40647083 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 1.90 seconds Total CPU time used in HERMIT: 2.26 seconds Total wall time used in HERMIT: 0.58 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 -104.884487 -10.694054 -8.073738 -2.548824 -0.689252 -0.266734 -0.222224 -0.079826 -0.017009 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) : Wed Jan 22 18:34:48 2020 Host name : nazare074.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 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** 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 -Implicit frozen core calculation -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 ) CPU time used in FORMSUP is 0.81 seconds WALL time used in FORMSUP is 0.23 seconds @ 1 -459.922885614 1.86D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.002778 @ MULPOP H 0.11; Cl -0.11; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.060297451 3.81D-01 -1.37D-01 5 2 2 0 Virial theorem: -V/T = 1.997844 @ MULPOP H 0.19; Cl -0.19; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.068935837 1.00D-01 -8.64D-03 5 2 2 0 Virial theorem: -V/T = 1.999145 @ MULPOP H 0.20; Cl -0.20; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.069839684 2.54D-02 -9.04D-04 5 2 2 0 Virial theorem: -V/T = 1.998828 @ MULPOP H 0.21; Cl -0.21; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.069931103 4.18D-03 -9.14D-05 5 2 2 0 Virial theorem: -V/T = 1.998855 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 6 -460.069933782 7.14D-04 -2.68D-06 5 2 2 0 Virial theorem: -V/T = 1.998858 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 7 -460.069933862 1.76D-04 -7.99D-08 5 2 2 0 Virial theorem: -V/T = 1.998858 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 8 -460.069933868 4.68D-05 -5.45D-09 5 2 2 0 Virial theorem: -V/T = 1.998858 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 9 -460.069933868 7.96D-06 -3.00D-10 5 2 2 0 Virial theorem: -V/T = 1.998858 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 10 -460.069933868 6.90D-07 -5.17D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.069933867876 6.90D-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 -104.83334437 -10.56711470 -8.03562048 -1.16989499 -0.66962156 0.11983629 0.24411840 0.27660105 0.45369004 0.51260624 0.73076391 0.93750758 1.04418315 1.13246424 1.46950634 1.51823998 1.59358457 1.64742144 2.16704715 2.28803941 2.43169652 2.46879023 2.75920613 3.21418889 3.93346368 2 B1 -8.03165867 -0.48271619 0.29740833 0.44612433 0.84548524 1.13771663 1.38239580 1.55207840 1.78654994 2.18455660 2.31623089 3.21094543 3.89122131 3.91483302 4.29126922 4.39034474 4.73257834 5.30636810 6.25852154 6.32616373 8.44783016 8.68527946 3 B2 -8.03165867 -0.48271619 0.29740833 0.44612433 0.84548524 1.13771663 1.38239580 1.55207840 1.78654994 2.18455660 2.31623089 3.21094543 3.89122131 3.91483302 4.29126922 4.39034474 4.73257834 5.30636810 6.25852154 6.32616373 8.44783016 8.68527946 4 A2 0.51260624 1.46950634 1.51823998 2.46879023 3.93346368 4.00626933 4.20581908 4.36686879 7.37262435 8.26189713 8.70847297 E(LUMO) : 0.11983629 au (symmetry 1) - E(HOMO) : -0.48271619 au (symmetry 3) ------------------------------------------ gap : 0.60255248 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.368 0.367 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.069933867876 @ Nuclear repulsion: 8.500000000000 @ Electronic energy: -468.569933867876 @ Final gradient norm: 0.000000689629 Date and time (Linux) : Wed Jan 22 18:34:48 2020 Host name : nazare074.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 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 0.0000 0.0023 0.0076 -0.6132 0.7401 0.1834 0.1023 2 H :s -0.0004 -0.0005 -0.0035 0.0412 -0.0425 0.2541 -0.4212 3 H :s -0.0003 -0.0008 -0.0080 0.2338 -0.2137 0.4379 1.9042 4 H :s -0.0000 -0.0011 -0.0021 0.1728 -0.1894 3.2129 -0.1638 5 H :pz 0.0002 0.0003 0.0005 -0.0111 0.0069 0.0460 0.0422 6 H :pz -0.0010 -0.0003 -0.0015 -0.0035 0.0107 -0.1252 -0.3073 7 H :pz -0.0001 0.0002 -0.0016 -0.0071 -0.0135 0.6341 0.1276 11 H :dxx -0.0000 -0.0001 0.0000 -0.0012 -0.0021 0.0595 -0.0986 12 H :dyy -0.0000 -0.0001 0.0000 -0.0012 -0.0021 0.0595 -0.0986 13 H :dzz -0.0001 0.0001 -0.0003 -0.0025 -0.0009 0.1211 -0.1705 14 H :fxxz 0.0001 0.0000 0.0000 -0.0010 -0.0004 0.0183 0.0098 15 H :fyyz 0.0001 0.0000 0.0000 -0.0010 -0.0004 0.0183 0.0098 16 H :fzzz 0.0001 0.0001 0.0001 -0.0015 0.0006 0.0274 0.0112 17 Cl :s -1.0002 0.0002 0.0000 0.0001 -0.0003 -0.0009 0.0040 18 Cl :s -0.0021 1.0051 -0.0024 0.0097 -0.0107 -0.0250 0.0637 19 Cl :s -0.0055 0.0166 0.0065 -0.8825 -0.3780 -0.3014 -0.0037 20 Cl :s -0.0010 -0.0093 0.0010 -0.0288 0.0274 0.5211 -1.2439 21 Cl :s 0.0036 0.0163 0.0017 0.0572 0.0040 0.0661 0.6288 22 Cl :s 0.0013 -0.0013 -0.0021 0.0713 -0.2120 -4.9341 2.5396 23 Cl :pz 0.0032 0.0035 -0.9890 -0.0121 0.0154 -0.1541 -0.3325 24 Cl :pz 0.0105 0.0227 0.0343 0.1729 -0.7890 -0.3422 -1.2955 25 Cl :pz -0.0063 -0.0152 -0.0220 0.0085 -0.0116 0.7965 2.3116 26 Cl :pz -0.0062 -0.0127 -0.0278 -0.0466 0.0341 -0.6268 -5.5439 27 Cl :pz -0.0024 -0.0054 -0.0072 -0.0358 0.0833 1.5186 2.3776 28 Cl :dxx 0.0005 -0.0032 -0.0008 0.0068 -0.0157 0.0055 -0.0670 29 Cl :dyy 0.0005 -0.0032 -0.0008 0.0068 -0.0157 0.0055 -0.0670 30 Cl :dzz 0.0005 -0.0010 0.0008 -0.0195 0.0372 0.0274 0.0201 31 Cl :dxx -0.0000 0.0017 0.0001 -0.0131 0.0218 0.0962 -0.1421 32 Cl :dyy -0.0000 0.0017 0.0001 -0.0131 0.0218 0.0962 -0.1421 33 Cl :dzz 0.0000 -0.0045 -0.0029 0.0147 -0.0359 -0.0575 -0.1399 34 Cl :dxx 0.0000 -0.0015 0.0000 -0.0057 0.0068 0.4531 -0.5887 35 Cl :dyy 0.0000 -0.0015 0.0000 -0.0057 0.0068 0.4531 -0.5887 36 Cl :dzz 0.0001 -0.0013 0.0010 -0.0133 0.0468 0.1592 -0.6618 37 Cl :fxxz 0.0003 0.0008 0.0016 -0.0017 0.0028 0.0031 0.0353 38 Cl :fyyz 0.0003 0.0008 0.0016 -0.0017 0.0028 0.0031 0.0353 39 Cl :fzzz 0.0002 0.0008 0.0011 0.0017 -0.0020 0.0126 0.0077 40 Cl :fxxz 0.0001 0.0003 0.0012 0.0004 0.0029 0.1467 0.6976 41 Cl :fyyz 0.0001 0.0003 0.0012 0.0004 0.0029 0.1467 0.6976 42 Cl :fzzz 0.0001 0.0002 0.0010 0.0037 -0.0053 0.1978 0.6743 43 Cl :g500 0.0000 -0.0006 -0.0001 0.0012 -0.0028 0.0012 -0.0169 44 Cl :g500 0.0000 -0.0012 -0.0001 0.0023 -0.0057 0.0023 -0.0337 45 Cl :g500 0.0001 -0.0006 0.0002 -0.0021 0.0035 0.0159 -0.0157 46 Cl :g500 0.0000 -0.0006 -0.0001 0.0012 -0.0028 0.0012 -0.0169 47 Cl :g500 0.0001 -0.0006 0.0002 -0.0021 0.0035 0.0159 -0.0157 Orbital 8 9 10 11 12 13 14 1 H :s 0.1762 0.2373 -0.0000 -0.7340 0.3395 -1.7887 0.5266 2 H :s -0.3492 -0.3345 -0.0000 -0.3852 1.1815 -2.9691 2.0206 3 H :s -0.8936 -2.4040 -0.0000 4.0246 10.1506 -0.7813 18.1558 4 H :s 1.7010 -4.4752 0.0000 -0.1537 -0.8281 0.3950 3.3138 5 H :pz -0.0273 -0.0958 0.0000 -0.5389 -0.2112 0.6797 -0.1798 6 H :pz -0.0357 0.2875 -0.0000 1.7410 1.2694 -3.4668 1.4320 7 H :pz -0.8384 -1.7327 -0.0000 -1.2789 3.8643 -0.5862 8.7182 8 H :dxx -0.0038 -0.0033 -0.0013 -0.0086 0.0038 -0.0159 0.0077 9 H :dyy -0.0038 -0.0033 0.0013 -0.0086 0.0038 -0.0159 0.0077 10 H :dzz -0.0053 -0.0100 -0.0000 -0.0230 0.0145 -0.0513 0.0235 11 H :dxx -0.0625 -0.0638 0.0026 -0.1178 0.1066 -0.5651 0.1455 12 H :dyy -0.0625 -0.0638 -0.0026 -0.1178 0.1066 -0.5651 0.1455 13 H :dzz -0.1494 -0.1408 -0.0000 -0.3461 0.4309 -0.8608 0.8323 14 H :fxxz -0.0127 -0.0305 -0.0005 -0.1938 -0.0722 0.2330 -0.0598 15 H :fyyz -0.0127 -0.0305 0.0005 -0.1938 -0.0722 0.2330 -0.0598 16 H :fzzz -0.0168 -0.0491 0.0000 -0.2191 -0.0576 0.2384 -0.0118 17 Cl :s -0.0121 0.0081 -0.0000 -0.0046 0.0257 -0.0005 -0.0194 18 Cl :s -0.2107 0.1384 0.0000 -0.0859 0.4877 0.0009 -0.3897 19 Cl :s -0.4194 0.0699 0.0000 -0.3234 1.8140 0.0856 -1.5161 20 Cl :s 4.0265 -3.8045 -0.0000 2.5066 -8.5997 -0.7174 11.0176 21 Cl :s 0.5221 1.4496 0.0000 -1.6519 2.0207 4.1498 -22.7048 22 Cl :s -14.1433 16.3192 0.0000 -5.4216 14.6923 -0.2299 -19.1075 23 Cl :pz 0.0131 0.5188 0.0000 -0.0628 -0.0740 -0.8604 -0.1485 24 Cl :pz 0.3481 2.2680 0.0000 -0.0716 0.1846 -2.7764 -0.0540 25 Cl :pz -0.0819 -2.8986 0.0000 0.7922 1.3424 6.5398 1.6360 26 Cl :pz -1.0128 4.1259 -0.0000 -2.5614 2.9657 -19.7574 8.4618 27 Cl :pz 0.8697 -3.9247 0.0000 1.4967 0.6418 1.7751 3.2181 28 Cl :dxx 0.0847 -0.1102 -0.0682 0.1048 -0.2626 0.0347 0.1792 29 Cl :dyy 0.0847 -0.1102 0.0682 0.1048 -0.2626 0.0347 0.1792 30 Cl :dzz 0.1826 -0.0595 0.0000 -0.0909 -0.1979 -0.0709 0.2818 31 Cl :dxx 0.5602 -0.5351 -0.0520 0.2770 -1.0924 -0.2270 1.6644 32 Cl :dyy 0.5602 -0.5351 0.0520 0.2770 -1.0924 -0.2270 1.6644 33 Cl :dzz 0.5771 -0.3766 -0.0000 0.7790 -1.5771 0.4777 0.6490 34 Cl :dxx 2.1422 -2.2031 -0.4876 1.2307 -3.4800 -0.3119 3.1947 35 Cl :dyy 2.1422 -2.2031 0.4876 1.2307 -3.4800 -0.3119 3.1947 36 Cl :dzz 2.6163 -1.1332 0.0000 -0.0157 -5.9233 1.8973 -1.0476 37 Cl :fxxz 0.0030 -0.0239 -0.0006 0.0299 0.0206 0.0746 0.0073 38 Cl :fyyz 0.0030 -0.0239 0.0006 0.0299 0.0206 0.0746 0.0073 39 Cl :fzzz -0.0136 -0.0265 0.0000 -0.0301 0.0491 0.0228 0.0825 40 Cl :fxxz 0.0287 -0.6654 0.0094 0.2936 0.2471 2.1829 0.1246 41 Cl :fyyz 0.0287 -0.6654 -0.0094 0.2936 0.2471 2.1829 0.1246 42 Cl :fzzz -0.0496 -0.7844 0.0000 0.3926 0.6248 1.7255 0.6945 43 Cl :g500 0.0257 -0.0252 0.0083 0.0209 -0.0716 0.0098 0.0536 44 Cl :g500 0.0513 -0.0504 -0.0000 0.0418 -0.1431 0.0197 0.1072 45 Cl :g500 0.0648 -0.0653 0.0063 0.0071 -0.1116 -0.0282 0.1647 46 Cl :g500 0.0257 -0.0252 -0.0083 0.0209 -0.0716 0.0098 0.0536 47 Cl :g500 0.0648 -0.0653 -0.0063 0.0071 -0.1116 -0.0282 0.1647 48 Cl :g500 0.0484 -0.0322 0.0000 -0.0148 -0.0736 0.0184 0.0597 Orbital 15 11 H :dxx -0.0358 12 H :dyy 0.0358 28 Cl :dxx -0.4557 29 Cl :dyy 0.4557 31 Cl :dxx 0.7954 32 Cl :dyy -0.7954 34 Cl :dxx 0.5176 35 Cl :dyy -0.5176 40 Cl :fxxz 0.0433 41 Cl :fyyz -0.0433 43 Cl :g500 -0.1482 45 Cl :g500 -0.1474 46 Cl :g500 0.1482 47 Cl :g500 0.1474 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0001 -0.0086 0.0690 -0.3929 -0.6369 0.0590 -0.8311 2 H :px -0.0003 0.0042 -0.2707 1.3813 2.2916 -0.3169 3.1427 3 H :px -0.0001 -0.0265 0.0512 -0.8803 -2.9442 -0.6870 -0.2780 4 H :dxz 0.0000 -0.0016 -0.0020 -0.0032 0.0204 -0.0037 -0.0098 5 H :dxz -0.0002 -0.0034 -0.0499 -0.0355 -0.3005 -0.2719 0.0713 6 H :fxxx 0.0000 -0.0016 0.0264 -0.1452 -0.2384 0.0255 -0.3185 7 H :fxyy 0.0000 -0.0016 0.0264 -0.1452 -0.2384 0.0255 -0.3185 8 H :fxzz 0.0000 -0.0021 0.0185 -0.1524 -0.2628 -0.0081 -0.3182 9 Cl :px 0.9966 0.0078 1.1783 0.1690 0.0801 3.2174 0.1317 10 Cl :px -0.0136 -0.9472 4.5386 0.6635 0.4144 10.3232 0.3882 11 Cl :px 0.0063 -0.0230 -5.2023 -0.6793 -0.0540 -15.7533 -0.7545 12 Cl :px 0.0073 0.0262 8.4522 1.0855 0.3913 26.7642 1.2108 13 Cl :px 0.0027 -0.0272 -3.2545 -0.0745 0.5328 -4.7377 -0.1296 14 Cl :dxz -0.0026 0.0096 -0.0162 0.1611 -0.0805 -0.0134 -0.7377 15 Cl :dxz 0.0070 -0.0079 0.0109 -0.0481 -0.1656 -0.0756 1.2807 16 Cl :dxz -0.0002 0.0091 0.0023 0.5192 -1.7537 -0.4411 1.0979 17 Cl :fxxx -0.0003 0.0006 -0.0191 0.0012 0.0080 -0.0723 -0.0047 18 Cl :fxyy -0.0003 0.0006 -0.0191 0.0012 0.0080 -0.0723 -0.0047 19 Cl :fxzz 0.0000 -0.0016 -0.0067 -0.0035 0.0092 -0.0412 -0.0005 20 Cl :fxxx -0.0002 -0.0031 -1.1307 -0.1358 0.0156 -3.6287 -0.2034 21 Cl :fxyy -0.0002 -0.0031 -1.1307 -0.1358 0.0156 -3.6287 -0.2034 22 Cl :fxzz -0.0002 -0.0074 -1.1062 -0.1173 0.2332 -3.4935 -0.1527 23 Cl :g500 -0.0007 0.0015 -0.0044 0.0075 0.0268 0.0054 -0.2384 24 Cl :g500 -0.0007 0.0015 -0.0044 0.0075 0.0268 0.0054 -0.2384 25 Cl :g500 -0.0007 0.0018 -0.0136 0.0063 -0.0129 -0.0352 -0.2318 Orbital 8 9 10 11 12 1 H :px -0.0000 0.0398 2.2081 -0.6698 -1.1398 2 H :px 0.0000 -0.3824 -8.5101 2.5735 5.0831 3 H :px 0.0000 -2.6527 1.6025 -0.7008 2.4022 4 H :dxz -0.0000 0.0225 -0.0366 0.0013 -0.1518 5 H :dxz 0.0000 -0.8843 0.2815 -0.1220 2.9111 6 H :fxxx 0.0005 0.0048 0.8278 -0.2459 -0.4018 7 H :fxyy -0.0015 0.0048 0.8278 -0.2459 -0.4018 8 H :fxzz -0.0000 -0.0689 0.8462 -0.2638 -0.2890 9 Cl :px 0.0000 0.0508 0.1718 1.0211 1.0163 10 Cl :px 0.0000 0.0762 0.9390 4.6643 3.3071 11 Cl :px -0.0000 -0.5415 -2.2297 -11.4337 -4.0229 12 Cl :px -0.0000 2.7235 6.3150 30.7861 1.8491 13 Cl :px -0.0000 0.2424 -0.8203 -2.6274 -1.1795 14 Cl :dxz -0.0000 0.2736 -0.4331 0.1679 0.5619 15 Cl :dxz 0.0000 -0.6275 0.7170 -0.3370 -0.0749 16 Cl :dxz -0.0000 -1.9644 0.1686 -0.1936 1.6166 17 Cl :fxxx 0.0217 0.0012 -0.0248 -0.1867 -0.0203 18 Cl :fxyy -0.0650 0.0012 -0.0248 -0.1867 -0.0203 19 Cl :fxzz 0.0000 0.0112 -0.1239 -0.1411 -0.0242 20 Cl :fxxx -0.2168 -0.4107 -0.9698 -4.1637 -0.4478 21 Cl :fxyy 0.6504 -0.4107 -0.9698 -4.1637 -0.4478 22 Cl :fxzz 0.0000 1.0790 -0.3649 -4.2585 -1.9356 23 Cl :g500 0.0012 0.1033 -0.1351 0.0575 0.1461 24 Cl :g500 -0.0035 0.1033 -0.1351 0.0575 0.1461 25 Cl :g500 -0.0000 -0.0156 -0.1090 0.0398 0.3069 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0001 -0.0086 0.0690 -0.3929 -0.6369 0.0590 -0.8311 2 H :py -0.0003 0.0042 -0.2707 1.3813 2.2916 -0.3169 3.1427 3 H :py -0.0001 -0.0265 0.0512 -0.8803 -2.9442 -0.6870 -0.2780 4 H :dyz 0.0000 -0.0016 -0.0020 -0.0032 0.0204 -0.0037 -0.0098 5 H :dyz -0.0002 -0.0034 -0.0499 -0.0355 -0.3005 -0.2719 0.0713 6 H :fxxy 0.0000 -0.0016 0.0264 -0.1452 -0.2384 0.0255 -0.3185 7 H :fyyy 0.0000 -0.0016 0.0264 -0.1452 -0.2384 0.0255 -0.3185 8 H :fyzz 0.0000 -0.0021 0.0185 -0.1524 -0.2628 -0.0081 -0.3182 9 Cl :py 0.9966 0.0078 1.1783 0.1690 0.0801 3.2174 0.1317 10 Cl :py -0.0136 -0.9472 4.5386 0.6635 0.4144 10.3232 0.3882 11 Cl :py 0.0063 -0.0230 -5.2023 -0.6793 -0.0540 -15.7533 -0.7545 12 Cl :py 0.0073 0.0262 8.4522 1.0855 0.3913 26.7642 1.2108 13 Cl :py 0.0027 -0.0272 -3.2545 -0.0745 0.5328 -4.7377 -0.1296 14 Cl :dyz -0.0026 0.0096 -0.0162 0.1611 -0.0805 -0.0134 -0.7377 15 Cl :dyz 0.0070 -0.0079 0.0109 -0.0481 -0.1656 -0.0756 1.2807 16 Cl :dyz -0.0002 0.0091 0.0023 0.5192 -1.7537 -0.4411 1.0979 17 Cl :fxxy -0.0003 0.0006 -0.0191 0.0012 0.0080 -0.0723 -0.0047 18 Cl :fyyy -0.0003 0.0006 -0.0191 0.0012 0.0080 -0.0723 -0.0047 19 Cl :fyzz 0.0000 -0.0016 -0.0067 -0.0035 0.0092 -0.0412 -0.0005 20 Cl :fxxy -0.0002 -0.0031 -1.1307 -0.1358 0.0156 -3.6287 -0.2034 21 Cl :fyyy -0.0002 -0.0031 -1.1307 -0.1358 0.0156 -3.6287 -0.2034 22 Cl :fyzz -0.0002 -0.0074 -1.1062 -0.1173 0.2332 -3.4935 -0.1527 23 Cl :g500 -0.0007 0.0015 -0.0044 0.0075 0.0268 0.0054 -0.2384 24 Cl :g500 -0.0007 0.0015 -0.0044 0.0075 0.0268 0.0054 -0.2384 25 Cl :g500 -0.0007 0.0018 -0.0136 0.0063 -0.0129 -0.0352 -0.2318 Orbital 8 9 10 11 12 1 H :py -0.0000 0.0398 2.2081 -0.6698 -1.1398 2 H :py 0.0000 -0.3824 -8.5101 2.5735 5.0831 3 H :py 0.0000 -2.6527 1.6025 -0.7008 2.4022 4 H :dyz -0.0000 0.0225 -0.0366 0.0013 -0.1518 5 H :dyz 0.0000 -0.8843 0.2815 -0.1220 2.9111 6 H :fxxy -0.0015 0.0048 0.8278 -0.2459 -0.4018 7 H :fyyy 0.0005 0.0048 0.8278 -0.2459 -0.4018 8 H :fyzz -0.0000 -0.0689 0.8462 -0.2638 -0.2890 9 Cl :py 0.0000 0.0508 0.1718 1.0211 1.0163 10 Cl :py 0.0000 0.0762 0.9390 4.6643 3.3071 11 Cl :py -0.0000 -0.5415 -2.2297 -11.4337 -4.0229 12 Cl :py -0.0000 2.7235 6.3150 30.7861 1.8491 13 Cl :py -0.0000 0.2424 -0.8203 -2.6274 -1.1795 14 Cl :dyz -0.0000 0.2736 -0.4331 0.1679 0.5619 15 Cl :dyz 0.0000 -0.6275 0.7170 -0.3370 -0.0749 16 Cl :dyz -0.0000 -1.9644 0.1686 -0.1936 1.6166 17 Cl :fxxy -0.0650 0.0012 -0.0248 -0.1867 -0.0203 18 Cl :fyyy 0.0217 0.0012 -0.0248 -0.1867 -0.0203 19 Cl :fyzz 0.0000 0.0112 -0.1239 -0.1411 -0.0242 20 Cl :fxxy 0.6504 -0.4107 -0.9698 -4.1637 -0.4478 21 Cl :fyyy -0.2168 -0.4107 -0.9698 -4.1637 -0.4478 22 Cl :fyzz 0.0000 1.0790 -0.3649 -4.2585 -1.9356 23 Cl :g500 -0.0035 0.1033 -0.1351 0.0575 0.1461 24 Cl :g500 0.0012 0.1033 -0.1351 0.0575 0.1461 25 Cl :g500 -0.0000 -0.0156 -0.1090 0.0398 0.3069 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy 0.0026 0.0106 -0.0225 -0.1509 0.0000 -0.0026 -0.0679 2 H :dxy -0.0052 -0.0717 0.1077 1.3750 0.0000 0.0084 0.2352 3 H :fxyz 0.0009 0.0032 -0.0248 0.0203 0.0000 -0.0108 -0.1098 4 Cl :dxy 0.1363 -0.9114 -0.1204 -0.1158 0.0000 -0.3724 0.0501 5 Cl :dxy 0.1040 1.5908 0.1961 0.1967 -0.0000 -2.4765 0.1669 6 Cl :dxy 0.9753 1.0352 0.0795 -0.3141 0.0000 -0.6117 -0.0149 7 Cl :fxyz 0.0012 -0.0026 0.0960 -0.0431 0.0000 0.0355 1.0741 8 Cl :fxyz -0.0188 0.0865 -0.9973 0.8055 -0.0000 -0.0154 -0.4951 9 Cl :g500 -0.0167 -0.2963 -0.0373 -0.0358 -0.2887 0.4420 0.0162 10 Cl :g500 -0.0167 -0.2963 -0.0373 -0.0358 0.2887 0.4420 0.0162 11 Cl :g500 -0.0126 -0.2947 -0.0299 -0.0404 0.0000 0.3427 -0.3112 Orbital 8 9 10 1 H :dxy 0.0297 0.1300 -1.2578 2 H :dxy -0.7366 0.6503 0.8637 3 H :fxyz -0.0685 1.2961 0.2181 4 Cl :dxy -0.0045 -0.2266 0.0460 5 Cl :dxy -0.3610 0.7103 -0.2318 6 Cl :dxy 0.1015 -0.0301 -0.1531 7 Cl :fxyz 0.5809 0.5049 -0.0616 8 Cl :fxyz -0.7140 0.3036 0.2872 9 Cl :g500 -0.0489 -0.0459 0.0233 10 Cl :g500 -0.0489 -0.0459 0.0233 11 Cl :g500 0.7645 -0.6075 -0.0221 Total CPU time used in SIRIUS : 1.43 seconds Total wall time used in SIRIUS : 0.38 seconds Date and time (Linux) : Wed Jan 22 18:34:48 2020 Host name : nazare074.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8333 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5671 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0356 Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0317 Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0317 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster MP2 energy : -460.2928986322260130 Iter. 1: Coupled cluster CC2 energy : -460.2928731005814029 Iter. 2: Coupled cluster CC2 energy : -460.2933923666619762 Iter. 3: Coupled cluster CC2 energy : -460.2934514439946838 Iter. 4: Coupled cluster CC2 energy : -460.2934453434352235 Iter. 5: Coupled cluster CC2 energy : -460.2934450290582049 Iter. 6: Coupled cluster CC2 energy : -460.2934452251170683 Iter. 7: Coupled cluster CC2 energy : -460.2934451976336163 Iter. 8: Coupled cluster CC2 energy : -460.2934451950510493 CC2 energy converged to within 0.10D-07 is -460.293445195051 Final 2-norm of the CC vector function: 7.24136553D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0699338679 Total MP2 energy: -460.2928986322 Total CC2 energy: -460.2934451951 +--------------------------------------------+ ! 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: 21356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 87 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 44 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5199064066 14.1473729819 2 0.5240256209 14.2594625063 3 0.5663664362 15.4116146999 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.773538788498740 @@ 1 2 -459.769419574147889 @@ 1 3 -459.727078758821506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5963 % Double Excitation Contribution : 2.4037 % ||T1||/||T2|| : 6.3721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.695129 | | 3 3 | 1 1 | 110 | | -0.695129 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.047934 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.047934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197582 Printed all double excitations greater than 0.031007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5904 % Double Excitation Contribution : 3.4096 % ||T1||/||T2|| : 5.3225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.910904 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.041809 | | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.038800 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.049680 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | -0.038800 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.049680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9162 Printed all single excitations greater than 0.196561 Printed all double excitations greater than 0.036930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5614 % Double Excitation Contribution : 2.4386 % ||T1||/||T2|| : 6.3251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | -0.693564 | | 3 3 | 2 1 | 111 | | 0.693564 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.009179 | | 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | -0.007974 | | 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.013272 | | 2 1 2 1 | 2 9 1 1 | 88 9 | 3837 | -0.007679 | | 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | 0.008352 | | 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | -0.008602 | | 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.008383 | | 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | 0.011764 | | 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | -0.008293 | | 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.008286 | | 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.012864 | | 2 1 2 1 | 7 4 1 2 | 93 47 | 4325 | -0.007143 | | 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | 0.007922 | | 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.008662 | | 2 1 2 1 | 2 13 1 2 | 88 56 | 3884 | -0.006672 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.009179 | | 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | 0.007974 | | 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.013272 | | 3 1 3 1 | 2 9 1 1 | 111 9 | 6114 | 0.007679 | | 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | -0.008352 | | 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | 0.008602 | | 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | -0.008383 | | 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | -0.011764 | | 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | 0.008293 | | 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.008286 | | 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.012864 | | 3 1 3 1 | 7 4 1 2 | 116 47 | 6717 | 0.007143 | | 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | -0.007922 | | 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.008662 | | 3 1 3 1 | 2 13 1 2 | 111 56 | 6161 | 0.006672 | | 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.022685 | | 2 2 2 2 | 3 1 1 1 | 89 87 | 4003 | 0.006815 | | 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.014886 | | 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.009382 | | 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.024869 | | 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.013769 | | 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.007724 | | 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.018429 | | 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | 0.006347 | | 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.011153 | | 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.017501 | | 3 2 3 2 | 5 1 1 1 | 114 87 | 6528 | -0.006296 | | 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.017501 | | 3 2 3 2 | 3 2 1 1 | 112 88 | 6304 | -0.006263 | | 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.009322 | | 3 2 3 2 | 2 3 1 1 | 111 89 | 6194 | 0.006263 | | 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.009322 | | 3 2 3 2 | 1 5 1 1 | 110 91 | 6086 | 0.006296 | | 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.022685 | | 3 3 3 3 | 3 1 1 1 | 112 110 | 6326 | -0.006815 | | 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.014886 | | 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.009382 | | 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.024869 | | 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.013769 | | 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.007724 | | 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.018429 | | 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | -0.006347 | | 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.011153 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.007792 | | 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.024553 | | 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | -0.010238 | | 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.009418 | | 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | -0.008790 | | 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | -0.009335 | | 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.010963 | | 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.015322 | | 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.007246 | | 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | -0.009141 | | 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | -0.008408 | | 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | -0.009515 | | 1 2 2 1 | 8 2 1 2 | 54 25 | 10234 | 0.006536 | | 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.026735 | | 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.012377 | | 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | 0.013206 | | 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | -0.016158 | | 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | 0.007454 | | 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | -0.009110 | | 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | -0.013402 | | 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | 0.018275 | | 4 1 3 2 | 1 8 1 1 | 90 54 | 12837 | 0.006923 | | 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | -0.018774 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.007792 | | 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.024553 | | 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | 0.010238 | | 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.009418 | | 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.026735 | | 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.012377 | | 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | -0.013206 | | 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | 0.016158 | | 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | 0.008790 | | 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | 0.009335 | | 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.010963 | | 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.015322 | | 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.007246 | | 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | -0.009141 | | 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | 0.008408 | | 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | -0.009515 | | 1 3 3 1 | 8 2 1 2 | 65 25 | 15933 | -0.006536 | | 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | 0.018774 | | 1 4 3 2 | 8 1 1 1 | 65 47 | 15955 | -0.006923 | | 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | -0.007454 | | 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | 0.009110 | | 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | -0.013402 | | 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | -0.018275 | | 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.014117 | | 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.007874 | | 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | -0.007925 | | 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | 0.009165 | | 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.014117 | | 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.007874 | | 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | 0.007925 | | 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | -0.009165 | | 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.012726 | | 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.008888 | | 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.008888 | | 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.012726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197546 Printed all double excitations greater than 0.006246 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 87 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 44 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4809621636 13.0876462242 2 0.4884544575 13.2915219108 3 0.5074983576 13.8097327943 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.812483031451279 @@ 1 2 -459.804990737598303 @@ 1 3 -459.785946837462120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2729 % Double Excitation Contribution (+/-): 0.2219 % / 0.5051 % ||T1||/||T2|| : 11.6850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.654000 | | 1 1 | 2 2 | 45 | | 0.289943 | | 1 1 | 3 2 | 46 | | 0.270327 | | 1 1 | 4 2 | 47 | | 0.295602 | | 2 2 | 1 1 | 87 | | -0.301164 | | 2 2 | 2 1 | 88 | | 0.247698 | | 3 3 | 1 1 | 110 | | -0.301164 | | 3 3 | 2 1 | 111 | | 0.247698 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004727 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.007992 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.003645 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.007240 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.012617 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.010445 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.008044 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.004177 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.003832 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.003436 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.006636 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.004549 | | 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.003541 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.005521 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.003935 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.005520 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.005058 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.004679 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | 0.006794 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.009224 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.007640 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.006062 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.006474 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.003656 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.003580 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.005827 | | 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | -0.003734 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.007640 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.013939 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004339 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.005011 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (+) 3830 | -0.003800 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.006373 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004495 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.005244 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.006493 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.012164 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.016785 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (+) 3872 | -0.003926 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.008666 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.007445 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.007575 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (+) 3786 | -0.007211 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.004900 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | -0.004782 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.004993 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (+) 3875 | -0.003485 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.003616 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.004129 | | 2 1 2 1 | 1 6 1 2 | 87 49 | (-) 3790 | -0.003428 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.006140 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.004396 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.003895 | | 2 1 2 1 | 2 8 1 2 | 88 51 | (+) 3879 | 0.003620 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.007640 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.013939 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004339 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.005011 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (+) 6107 | -0.003800 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.006373 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004495 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.005244 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.006493 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.012164 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.016785 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (+) 6149 | -0.003926 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.008666 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.007445 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.007575 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (+) 6040 | -0.007211 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.004900 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | -0.004782 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.004993 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (+) 6152 | -0.003485 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.003616 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.004129 | | 3 1 3 1 | 1 6 1 2 | 110 49 | (-) 6044 | -0.003428 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.006140 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.004396 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.003895 | | 3 1 3 1 | 2 8 1 2 | 111 51 | (+) 6156 | 0.003620 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.004518 | | 2 2 2 2 | 4 1 1 1 | 90 87 | (-) 4092 | -0.005221 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.012955 | | 3 2 3 2 | 4 1 1 1 | 113 87 | (-) 6415 | -0.004431 | | 3 2 3 2 | 1 4 1 1 | 110 90 | (-) 6085 | 0.004431 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.004518 | | 3 3 3 3 | 4 1 1 1 | 113 110 | (-) 6438 | -0.005221 | | 2 2 1 1 | 2 1 2 1 | 25 1 | (-) 9079 | 0.003527 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.003498 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.003747 | | 1 2 2 1 | 5 1 1 1 | 51 1 | (-) 10054 | -0.004867 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.005080 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.004598 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.004074 | | 4 2 3 1 | 1 1 1 1 | 90 1 | (-) 12784 | 0.004867 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.004598 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.004129 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.004074 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.005637 | | 1 1 2 2 | 5 3 1 1 | 51 49 | (-) 10102 | 0.003921 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.005637 | | 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.003921 | | 4 1 3 2 | 2 5 1 1 | 91 51 | (+) 12924 | -0.003634 | | 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | 0.003535 | | 4 1 3 2 | 1 10 1 1 | 90 56 | (+) 12839 | 0.003634 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | 0.003535 | | 3 3 1 1 | 2 1 2 1 | 25 1 | (-) 14129 | 0.003527 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.003498 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.003747 | | 4 3 2 1 | 1 1 1 1 | 47 1 | (-) 14910 | 0.004867 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.004598 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.004129 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.004074 | | 1 3 3 1 | 5 1 1 1 | 62 1 | (-) 15720 | 0.004867 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.005080 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.004598 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.004074 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.005637 | | 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.003921 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.005637 | | 1 1 3 3 | 5 3 1 1 | 62 60 | (-) 15779 | -0.003921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.003411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3385 % Double Excitation Contribution (+/-): 0.2598 % / 0.4017 % ||T1||/||T2|| : 12.2544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.226048 | | 1 1 | 3 2 | 46 | | 0.216642 | | 2 2 | 1 1 | 87 | | 0.620815 | | 2 2 | 2 1 | 88 | | 0.204697 | | 3 3 | 1 1 | 110 | | 0.620815 | | 3 3 | 2 1 | 111 | | 0.204697 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.026776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.016267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2207 % Double Excitation Contribution (+/-): 0.1962 % / 0.5830 % ||T1||/||T2|| : 11.2838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.698229 | | 3 3 | 1 1 | 110 | | 0.698229 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.036395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.017655 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3545107635 9.6467285920 2 0.4360503779 11.8655343685 3 0.4855193851 13.2116545303 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.938934431556277 @@ 2 2 -459.857394817129943 @@ 2 3 -459.807925809915560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8542 % Double Excitation Contribution : 3.1458 % ||T1||/||T2|| : 5.5488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.941473 | | 1 2 | 4 1 | 50 | | 0.222584 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.067048 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.052938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.196829 Printed all double excitations greater than 0.035473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2432 % Double Excitation Contribution : 2.7568 % ||T1||/||T2|| : 5.9392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.197284 | | 1 2 | 2 1 | 48 | | 0.585824 | | 1 2 | 3 1 | 49 | | 0.726136 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.042400 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.033850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.197224 Printed all double excitations greater than 0.033207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9125 % Double Excitation Contribution : 3.0875 % ||T1||/||T2|| : 5.6026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.762453 | | 1 2 | 3 1 | 49 | | -0.607894 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.046350 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.048398 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.042141 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.056018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196888 Printed all double excitations greater than 0.035143 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3380957216 9.2000525806 2 0.4046419429 11.0108673744 3 0.4770690180 12.9817083434 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.955349473435547 @@ 2 2 -459.888803252200660 @@ 2 3 -459.816376177053371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0988 % Double Excitation Contribution (+/-): 0.2408 % / 0.6604 % ||T1||/||T2|| : 10.4863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.897358 | | 1 2 | 2 1 | 48 | | 0.242232 | | 1 2 | 4 1 | 50 | | 0.292889 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.028410 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.020328 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.023983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2833 % Double Excitation Contribution (+/-): 0.1843 % / 0.5325 % ||T1||/||T2|| : 11.7694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.336602 | | 1 2 | 2 1 | 48 | | 0.484342 | | 1 2 | 3 1 | 49 | | 0.760685 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004162 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.004904 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.005622 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.003668 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.008415 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.006583 | | 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | -0.004211 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | -0.006333 | | 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.003599 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | -0.004791 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.006667 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.009561 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | 0.004285 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.003747 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.005084 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.008474 | | 2 1 1 1 | 16 21 2 2 | 39 64 | (-) 6339 | 0.004029 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.007336 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.004176 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.004705 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.012377 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.006822 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.006010 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.003948 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.004107 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006174 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.013312 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | -0.006906 | | 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | 0.004064 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.005150 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.005933 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004172 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.007425 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006264 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.011707 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.004462 | | 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.003633 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.006397 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.005660 | | 2 1 1 1 | 12 25 1 2 | 12 68 | (+) 6712 | 0.003489 | | 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004257 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004611 | | 2 1 1 1 | 19 26 1 2 | 19 69 | (-) 6819 | 0.004173 | | 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | 0.004077 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005070 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (-) 6842 | 0.003867 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | -0.004355 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (-) 6843 | 0.003642 | | 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | -0.004702 | | 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | 0.003792 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | 0.004760 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | -0.004438 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006218 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | -0.003785 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.004692 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | 0.005909 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | -0.006871 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.004006 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.004606 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | -0.003650 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.006185 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005523 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.009371 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.004032 | | 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | -0.003559 | | 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | 0.003910 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.003428 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.005373 | | 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | 0.003825 | | 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | 0.003409 | | 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.004995 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.013115 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.006396 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.006355 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.010143 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.013525 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.005961 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.006973 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.005750 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.006238 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.008206 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | 0.005204 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.005566 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.010787 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.010068 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.005335 | | 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | 0.003410 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.005708 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.004480 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004165 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.004769 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.007498 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.003948 | | 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.003727 | | 1 1 2 1 | 43 24 1 2 | 89 67 | (-) 6689 | 0.003567 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | -0.003565 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.004637 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004159 | | 1 1 2 1 | 19 26 1 2 | 65 69 | (+) 6865 | -0.003486 | | 1 1 2 1 | 28 27 1 2 | 74 70 | (+) 6974 | 0.003572 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | -0.005833 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.003963 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | 0.005811 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.011014 | | 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | 0.003458 | | 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.003966 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.004735 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | -0.004588 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.005660 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.004156 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (+) 11837 | -0.003489 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.004487 | | 2 3 1 3 | 18 10 2 1 | 41 119 | (-) 11841 | 0.003387 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.005933 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004172 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.007425 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006264 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.011707 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.003963 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.005811 | | 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.003633 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.006397 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.004994 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.005423 | | 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | -0.003407 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.004383 | | 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | 0.003765 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.003948 | | 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | -0.003989 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.004462 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.004176 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.004303 | | 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.003482 | | 2 3 3 1 | 22 13 1 2 | 67 36 | (-) 15647 | 0.003463 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.003631 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.003948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.199282 Printed all double excitations greater than 0.003386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0775 % Double Excitation Contribution (+/-): 0.2444 % / 0.6781 % ||T1||/||T2|| : 10.3637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.812517 | | 1 2 | 3 1 | 49 | | -0.549860 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.021385 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.023963 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.028484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019209 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3545107635 9.6467285920 2 0.4360503779 11.8655343685 3 0.4855193851 13.2116545303 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.938934431556277 @@ 3 2 -459.857394817129943 @@ 3 3 -459.807925809915560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8542 % Double Excitation Contribution : 3.1458 % ||T1||/||T2|| : 5.5488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.941473 | | 1 3 | 4 1 | 61 | | 0.222584 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.052938 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.067048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.196829 Printed all double excitations greater than 0.035473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2432 % Double Excitation Contribution : 2.7568 % ||T1||/||T2|| : 5.9392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.197284 | | 1 3 | 2 1 | 59 | | 0.585824 | | 1 3 | 3 1 | 60 | | 0.726136 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.033850 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.042400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.197224 Printed all double excitations greater than 0.033207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9125 % Double Excitation Contribution : 3.0875 % ||T1||/||T2|| : 5.6026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.762453 | | 1 3 | 3 1 | 60 | | -0.607894 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.042141 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.046350 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.056018 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.048398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196888 Printed all double excitations greater than 0.035143 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3380957216 9.2000525806 2 0.4046419429 11.0108673744 3 0.4770690180 12.9817083434 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.955349473435547 @@ 3 2 -459.888803252200603 @@ 3 3 -459.816376177053314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0988 % Double Excitation Contribution (+/-): 0.2408 % / 0.6604 % ||T1||/||T2|| : 10.4863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.897358 | | 1 3 | 2 1 | 59 | | 0.242232 | | 1 3 | 4 1 | 61 | | 0.292889 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.023983 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.028410 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.020328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2833 % Double Excitation Contribution (+/-): 0.1843 % / 0.5325 % ||T1||/||T2|| : 11.7694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.336602 | | 1 3 | 2 1 | 59 | | 0.484342 | | 1 3 | 3 1 | 60 | | 0.760685 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004162 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.004904 | | 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.003633 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.006397 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.003963 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.005811 | | 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | 0.003825 | | 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | 0.003409 | | 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.004995 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.013525 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.006973 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.006238 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.013115 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.006396 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.006355 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.008206 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.005204 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.005566 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.009561 | | 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | 0.004285 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.005084 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.010787 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.010068 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.005335 | | 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | 0.003410 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.005708 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.004480 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | -0.004588 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.006010 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.003948 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.004107 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | -0.003565 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.004637 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004159 | | 3 1 1 1 | 17 41 1 2 | 17 84 | (+) 8317 | -0.003486 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | -0.006871 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | -0.006333 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.005933 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004172 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.007425 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006264 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.011707 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.004462 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.004006 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.004606 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | -0.003650 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.006185 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005523 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.009371 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.004032 | | 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | -0.003559 | | 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | 0.003910 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.003428 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.005373 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.005933 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004172 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.007425 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006264 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.011707 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.004156 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.004487 | | 1 1 3 1 | 31 19 1 2 | 88 62 | (-) 6188 | 0.003387 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.005622 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.003668 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.008415 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.006583 | | 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | -0.004211 | | 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | 0.003599 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | -0.004791 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.011014 | | 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | 0.003458 | | 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.003966 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.004735 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.008474 | | 1 1 3 1 | 34 35 1 2 | 91 78 | (-) 7791 | 0.004029 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.007336 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.004176 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.004705 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.013312 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.007498 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.003948 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.012377 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.006822 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | -0.006906 | | 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | 0.004064 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.005150 | | 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.003633 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.006397 | | 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.003727 | | 1 1 3 1 | 7 39 1 2 | 64 82 | (-) 8164 | -0.003567 | | 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004257 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004611 | | 1 1 3 1 | 14 40 1 2 | 71 83 | (-) 8271 | 0.003867 | | 1 1 3 1 | 15 40 1 2 | 72 83 | (-) 8272 | 0.003642 | | 1 1 3 1 | 37 40 1 2 | 94 83 | (-) 8294 | 0.004173 | | 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | 0.004077 | | 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | -0.004702 | | 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | 0.003792 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | 0.004760 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | -0.004438 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006218 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | -0.003785 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.004692 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | -0.005833 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.003963 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | -0.005811 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.004462 | | 3 2 2 1 | 20 14 1 2 | 42 37 | (+) 15690 | 0.003489 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.003948 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.004176 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.005660 | | 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | -0.003407 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.005750 | | 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.003747 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.004769 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.003948 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.004303 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.004994 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.005961 | | 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.003482 | | 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | 0.004355 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | -0.005909 | | 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | 0.003765 | | 3 1 2 2 | 8 25 1 1 | 30 71 | (-) 17990 | 0.003463 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.003631 | | 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | -0.003989 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.010143 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.006667 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006174 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.005660 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.005423 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005070 | | 2 1 3 2 | 20 21 1 1 | 65 67 | (+) 17753 | -0.003572 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004165 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (+) 17951 | 0.003489 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.004383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.199282 Printed all double excitations greater than 0.003386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0775 % Double Excitation Contribution (+/-): 0.2444 % / 0.6781 % ||T1||/||T2|| : 10.3637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.812517 | | 1 3 | 3 1 | 60 | | -0.549860 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.023963 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.028484 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.021385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019209 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5199064536 14.1473742629 2 0.5235074080 14.2453612169 3 0.5624735172 15.3056829847 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.773538741422954 @@ 4 2 -459.769937787012509 @@ 4 3 -459.730971677840728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0866 % Double Excitation Contribution : 2.9134 % ||T1||/||T2|| : 5.7727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.693302 | | 3 2 | 1 1 | 23 | | 0.693321 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.044887 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.050728 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.044886 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.050728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197065 Printed all double excitations greater than 0.034137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2355 % Double Excitation Contribution : 2.7645 % ||T1||/||T2|| : 5.9307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.693456 | | 3 2 | 1 1 | 23 | | -0.693448 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.042349 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.042349 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.042349 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.042349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197216 Printed all double excitations greater than 0.033254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5390 % Double Excitation Contribution : 2.4610 % ||T1||/||T2|| : 6.2956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.692539 | | 3 2 | 2 1 | 24 | | -0.692554 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007541 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.007541 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010240 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.009422 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010240 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.009421 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.008830 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.009426 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.010884 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.026862 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.007332 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.012445 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.008370 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.013212 | | 4 2 2 1 | 8 2 1 2 | 54 25 | 2454 | 0.006514 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.016094 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.026862 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.012445 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.013212 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.016094 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.026862 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.013211 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.012444 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.016094 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.008829 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.008370 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.009425 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.010884 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.026861 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.013211 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.007332 | | 3 1 1 2 | 2 19 2 1 | 25 65 | 6425 | -0.006514 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.012444 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.016094 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.013338 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | 0.013338 | | 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | 0.007634 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | 0.013338 | | 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | -0.007634 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.007634 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.007634 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.013338 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.014077 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.007868 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.008154 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.008466 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.015512 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.008094 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010203 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.008232 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.011626 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.012714 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.016314 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | -0.008607 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.010413 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.007723 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.012702 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.008345 | | 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | -0.007195 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.014076 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.007869 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.007897 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.009137 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.009029 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.008068 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.007898 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.007830 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.008520 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.009137 | | 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | -0.006593 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.012702 | | 3 1 2 1 | 22 13 1 2 | 44 56 | 13784 | -0.007113 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.007898 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.009137 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | -0.007913 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.013106 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.014077 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.007568 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.007869 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.024414 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.008094 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.010565 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.011868 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.012702 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.010825 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.009046 | | 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | -0.006837 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.012702 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.011401 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.009028 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | 0.007913 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.007829 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.008520 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.009137 | | 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | 0.006593 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.011401 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.013106 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.014076 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.007568 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.007869 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.015513 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.008094 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010202 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.012702 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.016313 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.010413 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.007723 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.012702 | | 3 2 2 2 | 21 15 1 1 | 43 101 | 16843 | 0.007113 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.008153 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.008067 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.007897 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.024416 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.008094 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.010564 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.011867 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.012702 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.008466 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.008232 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.011626 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.012713 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.010823 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | 0.008607 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.009046 | | 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | 0.006837 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.012702 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.008345 | | 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | 0.007195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197524 Printed all double excitations greater than 0.006275 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5074987702 13.8097440228 2 0.5246545780 14.2765772997 3 0.5363691434 14.5953468388 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.785946424819883 @@ 4 2 -459.768790617042896 @@ 4 3 -459.757076051673891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2207 % Double Excitation Contribution (+/-): 0.1963 % / 0.5830 % ||T1||/||T2|| : 11.2840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.698229 | | 3 2 | 1 1 | 23 | | 0.698229 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.019640 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.019641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.017655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1054 % Double Excitation Contribution (+/-): 0.2038 % / 0.6907 % ||T1||/||T2|| : 10.5255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.700096 | | 3 2 | 1 1 | 23 | | -0.700095 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024370 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199103 Printed all double excitations greater than 0.018916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4020 % Double Excitation Contribution (+/-): 0.1388 % / 0.4591 % ||T1||/||T2|| : 12.8931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.693862 | | 3 2 | 2 1 | 24 | | 0.693867 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003645 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003644 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005031 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.004599 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005031 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.004599 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.003494 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004097 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.007458 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.004448 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.004518 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.004706 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005087 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.012518 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.006042 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.003608 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.005713 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.007310 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005087 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.012518 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.003607 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.005713 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.006042 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.007310 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.003493 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004097 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.007457 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.004518 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.004706 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.004448 | | 4 1 2 2 | 8 1 1 1 | 54 47 | (-) 4654 | -0.003508 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005029 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | -0.004861 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.003829 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | -0.006617 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.003776 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | 0.006831 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | -0.006616 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.004673 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.003776 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | -0.003608 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | 0.003607 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | -0.004861 | | 1 1 3 2 | 33 19 1 1 | 90 65 | (-) 6490 | 0.003508 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005029 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.006842 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.003907 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.007473 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.003339 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004245 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.004104 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.004956 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.003906 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004405 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.005500 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.003900 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.006056 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006347 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.003689 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004260 | | 4 1 1 1 | 4 9 2 2 | 15 52 | (+) 13483 | -0.003223 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005140 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.003856 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (+) 13742 | 0.003216 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004117 | | 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | -0.003561 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.006305 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | 0.003415 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.004350 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.005378 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.003837 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.003887 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.003839 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | -0.004033 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004164 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (+) 13090 | 0.003289 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.004516 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | -0.003207 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.006291 | | 3 1 2 1 | 22 13 1 2 | 44 56 | (-) 13784 | -0.003210 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.003876 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.006358 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006066 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.006956 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.003668 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.003912 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.012018 | | 2 1 3 1 | 19 3 1 2 | 64 46 | (-) 13124 | 0.003325 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.003771 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.005460 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004375 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004925 | | 2 1 3 1 | 6 9 1 2 | 51 52 | (-) 13519 | 0.003659 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004331 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.004350 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.003875 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.003838 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | -0.004033 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004164 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (+) 16126 | -0.003290 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.004516 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | -0.003208 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004331 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.006357 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006066 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.006955 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.003668 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.003912 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.006307 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.007475 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.003339 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.004956 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.006291 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004245 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006346 | | 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.004103 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | -0.003414 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005140 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.003856 | | 3 2 2 2 | 21 15 1 1 | 43 101 | (-) 16843 | -0.003210 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.006841 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.003907 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.005377 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.003836 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.003887 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.012021 | | 2 2 3 2 | 18 5 1 1 | 63 91 | (-) 16183 | 0.003325 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.003771 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.005460 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004375 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.003905 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004404 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.005500 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.003899 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.006056 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004925 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.003689 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004259 | | 2 2 3 2 | 14 10 1 1 | 59 96 | (+) 16519 | -0.003223 | | 2 2 3 2 | 5 11 1 1 | 50 97 | (-) 16578 | 0.003659 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (+) 16778 | 0.003216 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004117 | | 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | -0.003561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199401 Printed all double excitations greater than 0.003093 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -460.2934451950510493 Iter. 1: Coupled cluster CCSD energy : -460.3068769846211126 Iter. 2: Coupled cluster CCSD energy : -460.3110675119323218 Iter. 3: Coupled cluster CCSD energy : -460.3110908118959514 Iter. 4: Coupled cluster CCSD energy : -460.3110774955068791 Iter. 5: Coupled cluster CCSD energy : -460.3110777858630627 Iter. 6: Coupled cluster CCSD energy : -460.3110774508589316 Iter. 7: Coupled cluster CCSD energy : -460.3110778590917107 Iter. 8: Coupled cluster CCSD energy : -460.3110778673928394 CCSD energy converged to within 0.10D-07 is -460.311077867393 Final 2-norm of the CC vector function: 2.17493181D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0699338679 Total RSTAR energy: -460.2934451951 Total CCSD energy: -460.3110778674 +--------------------------------------------+ ! 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: 21356 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 0.5166443465 14.0586078116 2 0.5197917234 14.1442522951 3 0.5614819926 15.2787022288 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.794433520925963 @@ 1 2 -459.791286143975412 @@ 1 3 -459.749595874749104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6489 % Double Excitation Contribution : 3.3511 % ||T1||/||T2|| : 5.3704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.691404 | | 3 3 | 1 1 | 110 | | -0.691404 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.054374 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.054374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196620 Printed all double excitations greater than 0.036612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2868 % Double Excitation Contribution : 4.7132 % ||T1||/||T2|| : 4.4963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.904206 | | 1 1 | 4 2 | 47 | | 0.202819 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.048335 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.048754 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.048754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9305 Printed all single excitations greater than 0.195230 Printed all double excitations greater than 0.043420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4472 % Double Excitation Contribution : 3.5528 % ||T1||/||T2|| : 5.2103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | -0.689328 | | 3 3 | 2 1 | 111 | | 0.689328 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.011789 | | 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | -0.010205 | | 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.017224 | | 2 1 2 1 | 2 9 1 1 | 88 9 | 3837 | -0.009141 | | 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | 0.009175 | | 2 1 2 1 | 2 2 1 2 | 88 45 | 3873 | -0.007639 | | 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | -0.008847 | | 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | 0.011968 | | 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | -0.008943 | | 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.007722 | | 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.014391 | | 2 1 2 1 | 7 4 1 2 | 93 47 | 4325 | -0.007885 | | 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | 0.010621 | | 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.009120 | | 2 1 2 1 | 2 13 1 2 | 88 56 | 3884 | -0.007889 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.011789 | | 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | 0.010205 | | 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.017224 | | 3 1 3 1 | 2 9 1 1 | 111 9 | 6114 | 0.009141 | | 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | -0.009175 | | 3 1 3 1 | 2 2 1 2 | 111 45 | 6150 | 0.007639 | | 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | 0.008847 | | 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | -0.011968 | | 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | 0.008943 | | 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.007722 | | 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.014391 | | 3 1 3 1 | 7 4 1 2 | 116 47 | 6717 | 0.007885 | | 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | -0.010621 | | 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.009120 | | 3 1 3 1 | 2 13 1 2 | 111 56 | 6161 | 0.007889 | | 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.028611 | | 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.015425 | | 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.009209 | | 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.028304 | | 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.016283 | | 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.009557 | | 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.022920 | | 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.012136 | | 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.019933 | | 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.019933 | | 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.009727 | | 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.009727 | | 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.028611 | | 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.015425 | | 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.009209 | | 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.028304 | | 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.016283 | | 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.009557 | | 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.022920 | | 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.012136 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.008358 | | 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.029550 | | 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | -0.013130 | | 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | -0.008907 | | 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.012578 | | 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | -0.009553 | | 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.008917 | | 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | -0.011209 | | 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | -0.011110 | | 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.015482 | | 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.017218 | | 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.009314 | | 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | -0.011500 | | 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | -0.010680 | | 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | -0.010498 | | 1 2 2 1 | 6 2 1 2 | 52 25 | 10129 | 0.008435 | | 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.031434 | | 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.016186 | | 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | 0.016031 | | 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | -0.019617 | | 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | 0.009303 | | 1 1 2 2 | 5 3 1 1 | 51 49 | 10102 | 0.008375 | | 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | -0.010321 | | 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | -0.015365 | | 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | 0.022323 | | 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | -0.022297 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.008358 | | 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.029550 | | 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | 0.013130 | | 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | 0.008907 | | 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.012578 | | 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | 0.009553 | | 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.031434 | | 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.016186 | | 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | -0.016031 | | 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | 0.019617 | | 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.008917 | | 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | 0.011209 | | 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | 0.011110 | | 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.015482 | | 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.017218 | | 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.009314 | | 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | -0.011500 | | 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | 0.010680 | | 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | -0.010498 | | 1 3 3 1 | 6 2 1 2 | 63 25 | 15806 | -0.008435 | | 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | 0.022297 | | 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | -0.009303 | | 1 1 3 3 | 5 3 1 1 | 62 60 | 15779 | 0.008375 | | 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | 0.010321 | | 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | -0.015365 | | 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | -0.022323 | | 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.020166 | | 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.012016 | | 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | -0.012554 | | 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | 0.012994 | | 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.020166 | | 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.012016 | | 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | 0.012554 | | 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | -0.012994 | | 3 3 2 2 | 2 1 1 1 | 24 23 | 19177 | -0.008517 | | 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.017414 | | 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.008857 | | 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.008857 | | 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.012310 | | 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.012310 | | 2 2 3 3 | 2 1 1 1 | 47 46 | 20005 | 0.008517 | | 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.017414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196415 Printed all double excitations greater than 0.007540 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 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 0.4773626023 12.9896971783 2 0.4866276360 13.2418115707 3 0.5053252861 13.7506005107 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.833715265107060 @@ 1 2 -459.824450231382173 @@ 1 3 -459.805752581305967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9729 % Double Excitation Contribution (+/-): 0.2353 % / 0.7917 % ||T1||/||T2|| : 9.8166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.685931 | | 1 1 | 2 2 | 45 | | 0.297759 | | 1 1 | 3 2 | 46 | | 0.301894 | | 1 1 | 4 2 | 47 | | 0.318577 | | 2 2 | 1 1 | 87 | | -0.210362 | | 2 2 | 2 1 | 88 | | 0.258949 | | 3 3 | 1 1 | 110 | | -0.210362 | | 3 3 | 2 1 | 111 | | 0.258949 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004650 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.008909 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.008243 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.015107 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.010409 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.010454 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.005380 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.005080 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.004366 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.006964 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.005995 | | 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004506 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.007354 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.005856 | | 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | -0.004099 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.008034 | | 1 1 1 1 | 4 4 2 1 | 47 4 | (-) 1085 | -0.004587 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.006594 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.005713 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | 0.007275 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.011298 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.008700 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.007037 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.008216 | | 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | 0.004125 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.004550 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.004649 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.007360 | | 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | -0.004462 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.007134 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.015695 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.005018 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.006992 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.008085 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004754 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.007144 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.004067 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.008998 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.013636 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.017294 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.012089 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.007765 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.008624 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (+) 3786 | -0.007123 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.005315 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | -0.004510 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005319 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.005758 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.004675 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.006905 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.004629 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.004443 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.007134 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.015695 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.005018 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.006992 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.008085 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004754 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.007144 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.004067 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.008998 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.013636 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.017294 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.012089 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.007765 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.008624 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (+) 6040 | -0.007123 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.005315 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | -0.004510 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005319 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.005758 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.004675 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.006905 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.004629 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.004443 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.006052 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.010312 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.006052 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004237 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.004572 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.007273 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.004141 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.004772 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.005623 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.004784 | | 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.004904 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.006132 | | 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | 0.004202 | | 1 2 2 1 | 3 2 1 2 | 49 25 | (-) 9979 | 0.004291 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.005270 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.004610 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.005623 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.004675 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.004610 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.009608 | | 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.004283 | | 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | 0.004311 | | 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | -0.004697 | | 1 1 2 2 | 5 3 1 1 | 51 49 | (-) 10102 | 0.005570 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.009608 | | 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | 0.004311 | | 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | 0.004697 | | 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.005570 | | 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | 0.004184 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | 0.004184 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004237 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.004572 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.005623 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.004675 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.004610 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.007273 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.004141 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.004772 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.005623 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.004784 | | 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.004904 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.006132 | | 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | 0.004202 | | 1 3 3 1 | 3 2 1 2 | 60 25 | (-) 15623 | 0.004291 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.005270 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.004610 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.009608 | | 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.005570 | | 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | -0.004311 | | 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | -0.004697 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.009608 | | 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.004283 | | 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | -0.004311 | | 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | 0.004697 | | 1 1 3 3 | 5 3 1 1 | 62 60 | (-) 15779 | -0.005570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.004054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1873 % Double Excitation Contribution (+/-): 0.2948 % / 0.5179 % ||T1||/||T2|| : 11.0475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.653039 | | 3 3 | 1 1 | 110 | | 0.653039 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.031140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9241 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0144 % Double Excitation Contribution (+/-): 0.1833 % / 0.8023 % ||T1||/||T2|| : 10.0231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.697118 | | 3 3 | 1 1 | 110 | | 0.697118 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.040336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019855 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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 0.3532933176 9.6136002045 2 0.4324196109 11.7667361732 3 0.4828942977 13.1402222666 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.957784549776193 @@ 2 2 -459.878658256452695 @@ 2 3 -459.828183569726207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0536 % Double Excitation Contribution : 3.9464 % ||T1||/||T2|| : 4.9335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.932659 | | 1 2 | 4 1 | 50 | | 0.230276 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.070117 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.051272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.196014 Printed all double excitations greater than 0.039731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1403 % Double Excitation Contribution : 3.8597 % ||T1||/||T2|| : 4.9909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.210882 | | 1 2 | 2 1 | 48 | | 0.565027 | | 1 2 | 3 1 | 49 | | 0.730555 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.052302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.196102 Printed all double excitations greater than 0.039292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9486 % Double Excitation Contribution : 4.0514 % ||T1||/||T2|| : 4.8665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.768277 | | 1 2 | 3 1 | 49 | | -0.591057 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.047779 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.053453 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.045128 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.061743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195907 Printed all double excitations greater than 0.040256 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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 0.3367591489 9.1636825878 2 0.4021427153 10.9428599327 3 0.4749695648 12.9245793167 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.974318718460040 @@ 2 2 -459.908935152113997 @@ 2 3 -459.836108302559637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9219 % Double Excitation Contribution (+/-): 0.2211 % / 0.8571 % ||T1||/||T2|| : 9.5787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.889909 | | 1 2 | 2 1 | 48 | | 0.250948 | | 1 2 | 4 1 | 50 | | 0.299910 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.030519 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.023805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198919 Printed all double excitations greater than 0.020767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0717 % Double Excitation Contribution (+/-): 0.1813 % / 0.7470 % ||T1||/||T2|| : 10.3305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.346657 | | 1 2 | 2 1 | 48 | | 0.472367 | | 1 2 | 3 1 | 49 | | 0.763308 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004442 | | 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.003983 | | 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.004349 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.006838 | | 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004241 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.005345 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.004100 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.008409 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.006754 | | 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | -0.004342 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | -0.007548 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | -0.005993 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.005827 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.009586 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | 0.004354 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.005265 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.010549 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.009933 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.006144 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.005869 | | 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | -0.004364 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.015683 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.008596 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.007145 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005660 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005405 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.005724 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.015448 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | -0.006737 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.005549 | | 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | 0.003922 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.006425 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004112 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.008667 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006213 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.014039 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006168 | | 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.004443 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.008179 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.006727 | | 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004522 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004670 | | 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | 0.004217 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.004777 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | -0.004512 | | 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | -0.004751 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | 0.004641 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | -0.004746 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006092 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | -0.004023 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.005661 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | 0.006089 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | -0.007130 | | 2 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.003936 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005223 | | 1 1 2 1 | 28 6 1 1 | 74 6 | (-) 574 | 0.003931 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.004669 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.007084 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005166 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.010877 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.004958 | | 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | 0.004356 | | 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | -0.004125 | | 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | 0.004555 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004287 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.006784 | | 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | 0.004276 | | 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | 0.004125 | | 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.006144 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.013829 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.006107 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.007278 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.009882 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.014304 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.005659 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.007107 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.005687 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.006954 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.008934 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | 0.005893 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.006214 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.010339 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.009133 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.006320 | | 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | -0.004648 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.007887 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.004811 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004248 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (-) 6448 | 0.003860 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.004276 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.008451 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005660 | | 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.004206 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.005617 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004799 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | -0.006208 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.005211 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | 0.007841 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.012389 | | 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.004513 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.005387 | | 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | 0.004614 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | -0.005849 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.006727 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.004820 | | 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | 0.003870 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.005129 | | 2 3 1 3 | 15 10 2 1 | 38 119 | (-) 11838 | -0.003940 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.006425 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004112 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.008667 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006213 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.014039 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.005211 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.007841 | | 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.004443 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.008179 | | 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | -0.004648 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.005583 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.006197 | | 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | -0.004465 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.005025 | | 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | 0.004364 | | 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | 0.004362 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005660 | | 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | -0.004672 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006168 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.006144 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.004831 | | 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.004447 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004384 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.003854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8724 % Double Excitation Contribution (+/-): 0.2291 % / 0.8985 % ||T1||/||T2|| : 9.3639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.815747 | | 1 2 | 3 1 | 49 | | -0.541526 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.021260 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.025224 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.031373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021238 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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 0.3532933176 9.6136002045 2 0.4324196109 11.7667361732 3 0.4828942977 13.1402222666 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.957784549776250 @@ 3 2 -459.878658256452752 @@ 3 3 -459.828183569726264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0536 % Double Excitation Contribution : 3.9464 % ||T1||/||T2|| : 4.9335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.932659 | | 1 3 | 4 1 | 61 | | 0.230276 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.051272 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.070117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.196014 Printed all double excitations greater than 0.039731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1403 % Double Excitation Contribution : 3.8597 % ||T1||/||T2|| : 4.9909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.210882 | | 1 3 | 2 1 | 59 | | 0.565027 | | 1 3 | 3 1 | 60 | | 0.730555 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.052302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.196102 Printed all double excitations greater than 0.039292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9486 % Double Excitation Contribution : 4.0514 % ||T1||/||T2|| : 4.8665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.768277 | | 1 3 | 3 1 | 60 | | -0.591057 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.045128 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.047779 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.061743 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.053453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195907 Printed all double excitations greater than 0.040256 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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 0.3367591489 9.1636825878 2 0.4021427153 10.9428599327 3 0.4749695648 12.9245793167 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.974318718460097 @@ 3 2 -459.908935152114054 @@ 3 3 -459.836108302559694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9219 % Double Excitation Contribution (+/-): 0.2211 % / 0.8571 % ||T1||/||T2|| : 9.5787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.889909 | | 1 3 | 2 1 | 59 | | 0.250948 | | 1 3 | 4 1 | 61 | | 0.299910 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.023805 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.030519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198919 Printed all double excitations greater than 0.020767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0717 % Double Excitation Contribution (+/-): 0.1813 % / 0.7470 % ||T1||/||T2|| : 10.3305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.346657 | | 1 3 | 2 1 | 59 | | 0.472367 | | 1 3 | 3 1 | 60 | | 0.763308 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004442 | | 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.004349 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.006838 | | 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004241 | | 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004443 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.008179 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.005211 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.007841 | | 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | 0.004276 | | 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | 0.004125 | | 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.006144 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.014304 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.007107 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.006954 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.013829 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.006107 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.007278 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.008934 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.005893 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.006214 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.009586 | | 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | 0.004354 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.005265 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.010339 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.009133 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.006320 | | 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | 0.004648 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.007887 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.004811 | | 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | 0.004614 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | -0.005849 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.007145 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005660 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005405 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.005617 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004799 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | -0.007130 | | 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.003983 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | -0.007548 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.006425 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004112 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.008667 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006213 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.014039 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006168 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005223 | | 1 1 3 1 | 17 6 1 1 | 74 6 | (-) 574 | 0.003931 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.004669 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.007084 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005166 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.010877 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.004958 | | 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | 0.004356 | | 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | -0.004125 | | 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | 0.004555 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004287 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.006784 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.006425 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004112 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.008667 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006213 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.014039 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.004820 | | 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | 0.003870 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.005129 | | 1 1 3 1 | 28 19 1 2 | 85 62 | (-) 6185 | -0.003940 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.005345 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.004100 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.008409 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.006754 | | 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | -0.004342 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | -0.005993 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.012389 | | 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.004513 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.005387 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.010549 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.009933 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.006144 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.005869 | | 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | 0.004364 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.015448 | | 1 1 3 1 | 20 36 1 2 | 77 79 | (-) 7877 | 0.003860 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.008451 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005660 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.015683 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.008596 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | -0.006737 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.005549 | | 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | 0.003922 | | 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.004443 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.008179 | | 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.004206 | | 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004522 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004670 | | 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | 0.004217 | | 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | -0.004751 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | 0.004641 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | -0.004746 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006092 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | -0.004023 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.005661 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | -0.006208 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.005211 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | -0.007841 | | 4 2 2 2 | 9 6 1 1 | 55 92 | (-) 9155 | -0.003936 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006168 | | 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | 0.004364 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005660 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.006144 | | 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | -0.004648 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.006727 | | 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | -0.004465 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.005687 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.004276 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005660 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.004831 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.005583 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.005659 | | 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.004447 | | 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | 0.004512 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | -0.006089 | | 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | 0.004362 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004384 | | 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | -0.004672 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.009882 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.005827 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.005724 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.006727 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.006197 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.004777 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004248 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.005025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.003854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8724 % Double Excitation Contribution (+/-): 0.2291 % / 0.8985 % ||T1||/||T2|| : 9.3639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.815747 | | 1 3 | 3 1 | 60 | | -0.541526 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.025224 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.031373 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.021260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021238 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 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 0.5166445766 14.0586140737 2 0.5202423034 14.1565131990 3 0.5564713309 15.1423551863 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.794433290798054 @@ 4 2 -459.790835564034467 @@ 4 3 -459.754606536515041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9991 % Double Excitation Contribution : 4.0009 % ||T1||/||T2|| : 4.8984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.689075 | | 3 2 | 1 1 | 23 | | 0.689075 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.049252 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.059131 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.049252 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.059131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195958 Printed all double excitations greater than 0.040004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2059 % Double Excitation Contribution : 3.7941 % ||T1||/||T2|| : 5.0356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.689436 | | 3 2 | 1 1 | 23 | | -0.689436 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.046514 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.046514 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.046514 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.046514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196169 Printed all double excitations greater than 0.038957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2499 % Double Excitation Contribution : 3.7501 % ||T1||/||T2|| : 5.0661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.687494 | | 3 2 | 2 1 | 24 | | -0.687495 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007885 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.007885 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.009855 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.011217 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.009855 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.011217 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.008536 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.011144 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.011272 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.015131 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.032570 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.009394 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.016561 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.010821 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.017587 | | 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | 0.008431 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.019790 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.032570 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.016561 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.017587 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.019790 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.032570 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.017587 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.016561 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.019790 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.008536 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.011144 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.010821 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.011272 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.015131 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.032570 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.017587 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.009394 | | 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | -0.008431 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.016561 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.019790 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.007823 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.009628 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.015419 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.007823 | | 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.009628 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.007823 | | 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.009628 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | 0.015419 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | 0.015419 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.007823 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.009628 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.015419 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.020588 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.012164 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.007986 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.012417 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.016497 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010353 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.009130 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.012151 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.014410 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.017615 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | -0.008458 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.010525 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.008051 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018046 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.009074 | | 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | -0.008069 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.020588 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.012164 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.012959 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.012381 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.011722 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.012959 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.010534 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.008570 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.012381 | | 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | -0.007806 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018046 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.012959 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.012381 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.009188 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | -0.010646 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.017396 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.020588 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.009092 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.012164 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.032733 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.014469 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014525 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018046 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.009231 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018046 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013014 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.011722 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | 0.010646 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.010534 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.008570 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.012381 | | 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | 0.007806 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013014 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.017396 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.020588 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.009092 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.012164 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.016497 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010353 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018046 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.017615 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.010525 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.008051 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018046 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.009188 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.007986 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.012959 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.032733 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.014469 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014525 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018046 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.012417 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.009130 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.012151 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.014410 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.009231 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | 0.008458 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018046 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.009074 | | 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | 0.008069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196214 Printed all double excitations greater than 0.007746 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 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 0.5053235657 13.7505536974 2 0.5208000146 14.1716892946 3 0.5324234321 14.4879785740 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.805754301663114 @@ 4 2 -459.790277852764518 @@ 4 3 -459.778654435264286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0143 % Double Excitation Contribution (+/-): 0.1833 % / 0.8024 % ||T1||/||T2|| : 10.0227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.697119 | | 3 2 | 1 1 | 23 | | 0.697119 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.022177 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.022177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8252 % Double Excitation Contribution (+/-): 0.1946 % / 0.9802 % ||T1||/||T2|| : 9.1718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.698654 | | 3 2 | 1 1 | 23 | | -0.698654 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.028513 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.028513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198822 Printed all double excitations greater than 0.021677 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1563 % Double Excitation Contribution (+/-): 0.1403 % / 0.7034 % ||T1||/||T2|| : 10.8412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.692888 | | 3 2 | 2 1 | 24 | | 0.692888 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003854 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003854 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005430 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005723 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005430 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005723 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004490 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004787 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.004009 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.008285 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.005614 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.004971 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.005395 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004939 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.016402 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008414 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.003843 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.008266 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.009456 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004939 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.016402 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.003843 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.008266 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008414 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.009456 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004490 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004787 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.004009 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.008285 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.004971 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.005395 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.005614 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005562 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | -0.005060 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.004145 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.004919 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.003962 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.004878 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.004145 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.004919 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.003962 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | -0.007979 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.004158 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | 0.006588 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | -0.007979 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.005050 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.004158 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | -0.005060 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005562 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.003986 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.006793 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004244 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.008495 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004430 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005281 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.004613 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004055 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.006031 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.003882 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.007231 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006340 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.003952 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004478 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005385 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004191 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004782 | | 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | -0.004243 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005324 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.005959 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.005466 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.006702 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.005272 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | -0.003683 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004397 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.006298 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | -0.003899 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009219 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.005423 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.008805 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006370 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.010673 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.004616 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.006108 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.015962 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.004989 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006689 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006003 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004635 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003871 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004582 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.005959 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.005423 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.005272 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | -0.003683 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004397 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.006298 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | -0.003899 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004582 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.008805 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006370 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.010673 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.004616 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.006108 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005324 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.008495 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005281 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009219 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004430 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006340 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005385 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004191 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.003986 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.006793 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.005466 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.006702 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.015962 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.004989 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006689 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006003 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004244 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.004613 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004055 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.006031 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.003882 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.007231 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004635 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.003952 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004478 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003871 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004782 | | 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | -0.004243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.003674 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -460.3110778673928394 Iter. 1: Coupled cluster CC3 energy : -460.3198865499144858 Iter. 2: Coupled cluster CC3 energy : -460.3203431005881612 Iter. 3: Coupled cluster CC3 energy : -460.3204519908680368 Iter. 4: Coupled cluster CC3 energy : -460.3204545498317657 Iter. 5: Coupled cluster CC3 energy : -460.3204526822088951 Iter. 6: Coupled cluster CC3 energy : -460.3204527952768217 Iter. 7: Coupled cluster CC3 energy : -460.3204528640011972 Iter. 8: Coupled cluster CC3 energy : -460.3204528642268656 CC3 energy converged to within 0.10D-07 is -460.320452864227 Final 2-norm of the CC vector function: 5.82033780D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0699338679 Total RSTAR energy: -460.3110778674 Total CC3 energy: -460.3204528642 +--------------------------------------------+ ! 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: 21356 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= 0.561482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5148358601 14.0093963930 2 0.5174233741 14.0798062321 3 0.5606160889 15.2551397884 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.805617004174167 @@ 1 2 -459.803029490116444 @@ 1 3 -459.759836775360100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0783 % Double Excitation Contribution : 3.9217 % ||T1||/||T2|| : 4.9496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.689368 | | 3 3 | 1 1 | 110 | | -0.689368 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060379 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196039 Printed all double excitations greater than 0.039607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1539 % Double Excitation Contribution : 5.8461 % ||T1||/||T2|| : 4.0132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.901228 | | 1 1 | 4 2 | 47 | | 0.200519 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.055614 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.059384 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.059384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9287 Printed all single excitations greater than 0.194066 Printed all double excitations greater than 0.048357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9940 % Double Excitation Contribution : 4.0060 % ||T1||/||T2|| : 4.8952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | -0.687764 | | 3 3 | 2 1 | 111 | | 0.687764 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.012902 | | 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | -0.011208 | | 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.018544 | | 2 1 2 1 | 2 9 1 1 | 88 9 | 3837 | -0.009574 | | 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | 0.010226 | | 2 1 2 1 | 2 2 1 2 | 88 45 | 3873 | -0.008513 | | 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | -0.009305 | | 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.008419 | | 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | 0.013213 | | 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | -0.009350 | | 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.008938 | | 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.015646 | | 2 1 2 1 | 7 4 1 2 | 93 47 | 4325 | -0.008263 | | 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | 0.011366 | | 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.009728 | | 2 1 2 1 | 2 13 1 2 | 88 56 | 3884 | -0.008255 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.012902 | | 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | 0.011208 | | 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.018544 | | 3 1 3 1 | 2 9 1 1 | 111 9 | 6114 | 0.009574 | | 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | -0.010226 | | 3 1 3 1 | 2 2 1 2 | 111 45 | 6150 | 0.008513 | | 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | 0.009305 | | 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | -0.008419 | | 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | -0.013213 | | 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | 0.009350 | | 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.008938 | | 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.015646 | | 3 1 3 1 | 7 4 1 2 | 116 47 | 6717 | 0.008263 | | 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | -0.011366 | | 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.009728 | | 3 1 3 1 | 2 13 1 2 | 111 56 | 6161 | 0.008255 | | 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.031850 | | 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.015739 | | 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.009999 | | 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.030363 | | 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.017020 | | 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.009779 | | 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.023516 | | 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.012339 | | 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.023378 | | 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.023378 | | 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.010483 | | 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.010483 | | 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.031850 | | 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.015739 | | 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.009999 | | 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.030363 | | 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.017020 | | 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.009779 | | 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.023516 | | 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.012339 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.008365 | | 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.031626 | | 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | -0.013504 | | 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | -0.009202 | | 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.013551 | | 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | -0.010309 | | 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.009523 | | 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | -0.012092 | | 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | -0.012233 | | 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.016443 | | 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.018316 | | 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.009772 | | 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | -0.011801 | | 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | -0.011946 | | 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | -0.011517 | | 1 2 2 1 | 6 2 1 2 | 52 25 | 10129 | 0.008796 | | 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.033748 | | 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.016784 | | 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | 0.017585 | | 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | -0.020307 | | 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | 0.008616 | | 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | 0.011282 | | 1 1 2 2 | 5 3 1 1 | 51 49 | 10102 | 0.009458 | | 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | -0.011150 | | 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | -0.016131 | | 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | 0.023235 | | 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | -0.023047 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.008365 | | 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.031626 | | 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | 0.013504 | | 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | 0.009202 | | 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.013551 | | 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | 0.010309 | | 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.033748 | | 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.016784 | | 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | -0.017585 | | 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | 0.020307 | | 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.009523 | | 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | 0.012092 | | 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | 0.012233 | | 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.016443 | | 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.018316 | | 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.009772 | | 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | -0.011801 | | 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | 0.011946 | | 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | -0.011517 | | 1 3 3 1 | 6 2 1 2 | 63 25 | 15806 | -0.008796 | | 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | 0.023047 | | 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | -0.008616 | | 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | -0.011282 | | 1 1 3 3 | 5 3 1 1 | 62 60 | 15779 | 0.009458 | | 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | 0.011150 | | 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | -0.016131 | | 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | -0.023235 | | 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.021514 | | 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.012486 | | 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | -0.013847 | | 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | 0.013338 | | 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.021514 | | 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.012486 | | 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | 0.013847 | | 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | -0.013338 | | 3 3 2 2 | 2 1 1 1 | 24 23 | 19177 | -0.008512 | | 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.017972 | | 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.009997 | | 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.009997 | | 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.012722 | | 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.012722 | | 2 2 3 3 | 2 1 1 1 | 47 46 | 20005 | 0.008512 | | 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.017972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.195953 Printed all double excitations greater than 0.008006 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= 0.560616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514836 14.009406 2 0.517424 14.079812 3 0.560617 15.255159 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 -459.759836080769560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0783 % Double Excitation Contribution : 3.9217 % ||T1||/||T2|| : 4.9496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.689368 | | 3 3 | 1 1 | 110 | | -0.689368 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060379 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196039 Printed all double excitations greater than 0.039607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1539 % Double Excitation Contribution : 5.8461 % ||T1||/||T2|| : 4.0132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.901228 | | 1 1 | 4 2 | 47 | | 0.200519 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.055614 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.059384 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.059384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9287 Printed all single excitations greater than 0.194066 Printed all double excitations greater than 0.048357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9940 % Double Excitation Contribution : 4.0060 % ||T1||/||T2|| : 4.8952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | -0.687764 | | 3 3 | 2 1 | 111 | | 0.687764 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.012902 | | 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | -0.011208 | | 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.018544 | | 2 1 2 1 | 2 9 1 1 | 88 9 | 3837 | -0.009574 | | 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | 0.010226 | | 2 1 2 1 | 2 2 1 2 | 88 45 | 3873 | -0.008513 | | 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | -0.009305 | | 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.008419 | | 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | 0.013213 | | 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | -0.009350 | | 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.008938 | | 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.015646 | | 2 1 2 1 | 7 4 1 2 | 93 47 | 4325 | -0.008263 | | 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | 0.011366 | | 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.009728 | | 2 1 2 1 | 2 13 1 2 | 88 56 | 3884 | -0.008255 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.012902 | | 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | 0.011208 | | 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.018544 | | 3 1 3 1 | 2 9 1 1 | 111 9 | 6114 | 0.009574 | | 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | -0.010226 | | 3 1 3 1 | 2 2 1 2 | 111 45 | 6150 | 0.008513 | | 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | 0.009305 | | 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | -0.008419 | | 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | -0.013213 | | 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | 0.009350 | | 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.008938 | | 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.015646 | | 3 1 3 1 | 7 4 1 2 | 116 47 | 6717 | 0.008263 | | 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | -0.011366 | | 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.009728 | | 3 1 3 1 | 2 13 1 2 | 111 56 | 6161 | 0.008255 | | 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.031850 | | 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.015739 | | 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.009999 | | 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.030363 | | 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.017020 | | 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.009779 | | 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.023516 | | 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.012339 | | 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.023378 | | 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.023378 | | 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.010483 | | 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.010483 | | 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.031850 | | 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.015739 | | 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.009999 | | 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.030363 | | 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.017020 | | 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.009779 | | 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.023516 | | 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.012339 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.008365 | | 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.031626 | | 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | -0.013504 | | 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | -0.009202 | | 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.013551 | | 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | -0.010309 | | 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.009523 | | 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | -0.012092 | | 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | -0.012233 | | 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.016443 | | 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.018316 | | 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.009772 | | 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | -0.011801 | | 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | -0.011946 | | 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | -0.011517 | | 1 2 2 1 | 6 2 1 2 | 52 25 | 10129 | 0.008796 | | 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.033748 | | 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.016784 | | 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | 0.017585 | | 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | -0.020307 | | 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | 0.008616 | | 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | 0.011282 | | 1 1 2 2 | 5 3 1 1 | 51 49 | 10102 | 0.009458 | | 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | -0.011150 | | 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | -0.016131 | | 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | 0.023235 | | 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | -0.023047 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.008365 | | 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.031626 | | 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | 0.013504 | | 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | 0.009202 | | 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.013551 | | 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | 0.010309 | | 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.033748 | | 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.016784 | | 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | -0.017585 | | 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | 0.020307 | | 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.009523 | | 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | 0.012092 | | 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | 0.012233 | | 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.016443 | | 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.018316 | | 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.009772 | | 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | -0.011801 | | 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | 0.011946 | | 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | -0.011517 | | 1 3 3 1 | 6 2 1 2 | 63 25 | 15806 | -0.008796 | | 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | 0.023047 | | 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | -0.008616 | | 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | -0.011282 | | 1 1 3 3 | 5 3 1 1 | 62 60 | 15779 | 0.009458 | | 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | 0.011150 | | 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | -0.016131 | | 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | -0.023235 | | 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.021514 | | 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.012486 | | 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | -0.013847 | | 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | 0.013338 | | 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.021514 | | 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.012486 | | 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | 0.013847 | | 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | -0.013338 | | 3 3 2 2 | 2 1 1 1 | 24 23 | 19177 | -0.008512 | | 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.017972 | | 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.009997 | | 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.009997 | | 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.012722 | | 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.012722 | | 2 2 3 3 | 2 1 1 1 | 47 46 | 20005 | 0.008512 | | 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.017972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.195953 Printed all double excitations greater than 0.008006 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= 0.517424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514888 14.010812 2 0.517474 14.081170 Converged root to diff. -0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.802979361971097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0888 % Double Excitation Contribution : 3.9112 % ||T1||/||T2|| : 4.9566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.689406 | | 3 3 | 1 1 | 110 | | -0.689406 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060253 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196050 Printed all double excitations greater than 0.039553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1755 % Double Excitation Contribution : 5.8245 % ||T1||/||T2|| : 4.0211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.901351 | | 1 1 | 4 2 | 47 | | 0.200540 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.055489 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.059140 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.059140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.194088 Printed all double excitations greater than 0.048268 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.514888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514889 14.010840 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.805563935563669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0888 % Double Excitation Contribution : 3.9112 % ||T1||/||T2|| : 4.9566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.689406 | | 3 3 | 1 1 | 110 | | -0.689406 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060253 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196050 Printed all double excitations greater than 0.039553 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 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= 0.505325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4764319995 12.9643741884 2 0.4859240372 13.2226656730 3 0.5039685756 13.7136825408 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.844020864722495 @@ 1 2 -459.834528827029544 @@ 1 3 -459.816484288613594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7476 % Double Excitation Contribution (+/-): 0.2902 % / 0.9623 % ||T1||/||T2|| : 8.8794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.693746 | | 1 1 | 2 2 | 45 | | 0.296725 | | 1 1 | 3 2 | 46 | | 0.303542 | | 1 1 | 4 2 | 47 | | 0.320010 | | 2 2 | 2 1 | 88 | | 0.258411 | | 3 3 | 2 1 | 111 | | 0.258411 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004932 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.010187 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.009133 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.016795 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.011464 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.011571 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.005687 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.005378 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.004599 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.007363 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.006455 | | 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004809 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.008112 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.006399 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.008763 | | 1 1 1 1 | 4 4 2 1 | 47 4 | (-) 1085 | -0.004956 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.007216 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.006030 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | 0.007880 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.013152 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.010041 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.007560 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.008657 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.004722 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.005186 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.008011 | | 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | -0.004738 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.007975 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.017474 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.005126 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.007349 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.008712 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.005248 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.007826 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.009844 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.016783 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.020910 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (+) 3872 | -0.004578 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.014186 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.008564 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.009492 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (+) 3786 | -0.008043 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.006144 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | -0.005040 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005881 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.006566 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.005104 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.007726 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.005293 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.004821 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.007975 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.017474 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.005126 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.007349 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.008712 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.005248 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.007826 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.009844 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.016783 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.020910 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (+) 6149 | -0.004578 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.014186 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.008564 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.009492 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (+) 6040 | -0.008043 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.006144 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | -0.005040 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005881 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.006566 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.005104 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.007726 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.005293 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.004821 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.006665 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.011084 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.006665 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004503 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.004843 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.007990 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.004528 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.005084 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.006083 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005072 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.004541 | | 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.005756 | | 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | 0.004509 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.007075 | | 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | 0.004647 | | 1 2 2 1 | 3 2 1 2 | 49 25 | (-) 9979 | 0.004679 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.005691 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.005057 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.006083 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.005104 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.005057 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.011791 | | 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.004882 | | 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | 0.004729 | | 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | -0.004884 | | 1 1 2 2 | 5 3 1 1 | 51 49 | (-) 10102 | 0.006432 | | 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | 0.004499 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.011791 | | 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | 0.004729 | | 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | 0.004884 | | 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.006432 | | 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | -0.004499 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004503 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.004843 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.006083 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.005104 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.005057 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.007990 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.004528 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.005084 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.006083 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005072 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.004541 | | 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.005756 | | 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | 0.004509 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.007075 | | 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | 0.004647 | | 1 3 3 1 | 3 2 1 2 | 60 25 | (-) 15623 | 0.004679 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.005691 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.005057 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.011791 | | 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.006432 | | 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | 0.004499 | | 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | -0.004729 | | 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | -0.004884 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.011791 | | 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.004882 | | 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | -0.004729 | | 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | 0.004884 | | 1 1 3 3 | 5 3 1 1 | 62 60 | (-) 15779 | -0.006432 | | 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | -0.004499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.004477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0447 % Double Excitation Contribution (+/-): 0.3656 % / 0.5897 % ||T1||/||T2|| : 10.1820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.656782 | | 3 3 | 1 1 | 110 | | 0.656782 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.036682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9296 Printed all single excitations greater than 0.199042 Printed all double excitations greater than 0.019548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8202 % Double Excitation Contribution (+/-): 0.2202 % / 0.9596 % ||T1||/||T2|| : 9.1521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.696669 | | 3 3 | 1 1 | 110 | | 0.696669 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021724 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= 0.503969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.476431 12.964353 2 0.485924 13.222655 3 0.503968 13.713670 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 -459.816484753496013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7476 % Double Excitation Contribution (+/-): 0.2902 % / 0.9623 % ||T1||/||T2|| : 8.8794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.693747 | | 1 1 | 2 2 | 45 | | 0.296725 | | 1 1 | 3 2 | 46 | | 0.303544 | | 1 1 | 4 2 | 47 | | 0.320011 | | 2 2 | 2 1 | 88 | | 0.258412 | | 3 3 | 2 1 | 111 | | 0.258412 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004932 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.010187 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.009133 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.016795 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.011464 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.011571 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.005687 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.005378 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.004599 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.007363 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.006455 | | 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004809 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.008112 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.006399 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.008763 | | 1 1 1 1 | 4 4 2 1 | 47 4 | (-) 1085 | -0.004956 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.007216 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.006030 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | 0.007880 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.013152 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.010041 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.007561 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.008658 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.004722 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.005186 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.008011 | | 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | -0.004738 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.007975 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.017475 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.005126 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.007349 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.008712 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.005248 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.007826 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.009844 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.016783 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.020910 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (+) 3872 | -0.004578 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.014186 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.008564 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.009492 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (+) 3786 | -0.008043 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.006144 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | -0.005040 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005881 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.006566 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.005104 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.007726 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.005293 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.004821 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.007975 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.017475 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.005126 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.007349 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.008712 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.005248 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.007826 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.009844 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.016783 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.020910 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (+) 6149 | -0.004578 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.014186 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.008564 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.009492 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (+) 6040 | -0.008043 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.006144 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | -0.005040 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005881 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.006566 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.005104 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.007726 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.005293 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.004821 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.006665 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.011083 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.006665 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004503 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.004843 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.007990 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.004529 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.005084 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.006083 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005072 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.004541 | | 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.005756 | | 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | 0.004509 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.007075 | | 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | 0.004647 | | 1 2 2 1 | 3 2 1 2 | 49 25 | (-) 9979 | 0.004678 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.005691 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.005057 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.006083 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.005104 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.005057 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.011791 | | 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.004882 | | 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | 0.004729 | | 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | -0.004884 | | 1 1 2 2 | 5 3 1 1 | 51 49 | (-) 10102 | 0.006432 | | 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | 0.004499 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.011791 | | 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | 0.004729 | | 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | 0.004884 | | 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.006432 | | 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | -0.004499 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004503 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.004843 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.006083 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.005104 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.005057 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.007990 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.004529 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.005084 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.006083 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005072 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.004541 | | 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.005756 | | 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | 0.004509 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.007075 | | 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | 0.004647 | | 1 3 3 1 | 3 2 1 2 | 60 25 | (-) 15623 | 0.004678 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.005691 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.005057 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.011791 | | 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.006432 | | 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | 0.004499 | | 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | -0.004729 | | 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | -0.004884 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.011791 | | 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.004882 | | 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | -0.004729 | | 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | 0.004884 | | 1 1 3 3 | 5 3 1 1 | 62 60 | (-) 15779 | -0.006432 | | 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | -0.004499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.004477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0447 % Double Excitation Contribution (+/-): 0.3656 % / 0.5897 % ||T1||/||T2|| : 10.1821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.656785 | | 3 3 | 1 1 | 110 | | 0.656785 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.036682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9296 Printed all single excitations greater than 0.199042 Printed all double excitations greater than 0.019548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8202 % Double Excitation Contribution (+/-): 0.2202 % / 0.9596 % ||T1||/||T2|| : 9.1521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.696669 | | 3 3 | 1 1 | 110 | | 0.696669 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021724 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= 0.485924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.476446 12.964748 2 0.485919 13.222536 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.834533582587312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7491 % Double Excitation Contribution (+/-): 0.2897 % / 0.9612 % ||T1||/||T2|| : 8.8848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.693737 | | 1 1 | 2 2 | 45 | | 0.296716 | | 1 1 | 3 2 | 46 | | 0.303482 | | 1 1 | 4 2 | 47 | | 0.319981 | | 2 2 | 2 1 | 88 | | 0.258352 | | 3 3 | 2 1 | 111 | | 0.258352 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004929 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.010178 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.009128 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.016783 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.011457 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.011564 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.005686 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.005376 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.004597 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.007361 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.006453 | | 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004808 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.008107 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.006396 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.008760 | | 1 1 1 1 | 4 4 2 1 | 47 4 | (-) 1085 | -0.004954 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.007212 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.006028 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | 0.007871 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.013141 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.010033 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.007557 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.008654 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.004721 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.005183 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.008007 | | 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | -0.004736 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.007969 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.017461 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.005126 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.007348 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.008708 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.005244 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.007821 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.009839 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.016758 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.020882 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (+) 3872 | -0.004571 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.014175 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.008560 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.009487 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (+) 3786 | -0.008037 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.006139 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | -0.005038 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005875 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.006564 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.005101 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.007720 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.005289 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.004819 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.007969 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.017461 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.005126 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.007348 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.008708 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.005244 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.007821 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.009839 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.016758 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.020882 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (+) 6149 | -0.004571 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.014175 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.008560 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.009487 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (+) 6040 | -0.008037 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.006139 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | -0.005038 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005875 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.006564 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.005101 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.007720 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.005289 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.004819 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.006660 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.011082 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.006660 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004501 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.004841 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.007985 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.004525 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.005083 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.006079 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005071 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.004537 | | 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.005752 | | 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | 0.004506 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.007068 | | 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | 0.004644 | | 1 2 2 1 | 3 2 1 2 | 49 25 | (-) 9979 | 0.004679 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.005688 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.005055 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.006079 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.005101 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.005055 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.011780 | | 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.004880 | | 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | 0.004728 | | 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | -0.004884 | | 1 1 2 2 | 5 3 1 1 | 51 49 | (-) 10102 | 0.006429 | | 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | 0.004495 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.011780 | | 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | 0.004728 | | 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | 0.004884 | | 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.006429 | | 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | -0.004495 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004501 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.004841 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.006079 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.005101 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.005055 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.007985 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.004525 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.005083 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.006079 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005071 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.004537 | | 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.005752 | | 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | 0.004506 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.007068 | | 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | 0.004644 | | 1 3 3 1 | 3 2 1 2 | 60 25 | (-) 15623 | 0.004679 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.005688 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.005055 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.011780 | | 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.006429 | | 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | 0.004495 | | 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | -0.004728 | | 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | -0.004884 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.011780 | | 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.004880 | | 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | -0.004728 | | 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | 0.004884 | | 1 1 3 3 | 5 3 1 1 | 62 60 | (-) 15779 | -0.006429 | | 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | -0.004495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.198745 Printed all double excitations greater than 0.004474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0446 % Double Excitation Contribution (+/-): 0.3656 % / 0.5898 % ||T1||/||T2|| : 10.1816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.656707 | | 3 3 | 1 1 | 110 | | 0.656707 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.036680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9294 Printed all single excitations greater than 0.199042 Printed all double excitations greater than 0.019549 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.476446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.476440 12.964604 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.844012409346817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7491 % Double Excitation Contribution (+/-): 0.2897 % / 0.9612 % ||T1||/||T2|| : 8.8848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.693737 | | 1 1 | 2 2 | 45 | | 0.296716 | | 1 1 | 3 2 | 46 | | 0.303482 | | 1 1 | 4 2 | 47 | | 0.319981 | | 2 2 | 2 1 | 88 | | 0.258352 | | 3 3 | 2 1 | 111 | | 0.258352 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004929 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.010178 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.009128 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.016783 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.011457 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.011564 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.005686 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.005376 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.004597 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.007361 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.006453 | | 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004808 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.008107 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.006396 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.008760 | | 1 1 1 1 | 4 4 2 1 | 47 4 | (-) 1085 | -0.004954 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.007212 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.006028 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | 0.007871 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.013141 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.010033 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.007557 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.008654 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.004721 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.005183 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.008007 | | 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | -0.004736 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.007969 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.017461 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.005126 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.007348 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.008708 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.005244 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.007821 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.009839 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.016758 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.020882 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (+) 3872 | -0.004571 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.014175 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.008560 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.009487 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (+) 3786 | -0.008037 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.006139 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | -0.005038 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005875 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.006564 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.005101 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.007720 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.005289 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.004819 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.007969 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.017461 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.005126 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.007348 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.008708 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.005244 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.007821 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.009839 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.016758 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.020882 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (+) 6149 | -0.004571 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.014175 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.008560 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.009487 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (+) 6040 | -0.008037 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.006139 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | -0.005038 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005875 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.006564 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.005101 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.007720 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.005289 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.004819 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.006660 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.011082 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.006660 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004501 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.004841 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.007985 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.004525 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.005083 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.006079 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005071 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.004537 | | 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.005752 | | 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | 0.004506 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.007068 | | 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | 0.004644 | | 1 2 2 1 | 3 2 1 2 | 49 25 | (-) 9979 | 0.004679 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.005688 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.005055 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.006079 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.005101 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.005055 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.011780 | | 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.004880 | | 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | 0.004728 | | 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | -0.004884 | | 1 1 2 2 | 5 3 1 1 | 51 49 | (-) 10102 | 0.006429 | | 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | 0.004495 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.011780 | | 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | 0.004728 | | 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | 0.004884 | | 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.006429 | | 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | -0.004495 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004501 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.004841 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.006079 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.005101 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.005055 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.007985 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.004525 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.005083 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.006079 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005071 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.004537 | | 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.005752 | | 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | 0.004506 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.007068 | | 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | 0.004644 | | 1 3 3 1 | 3 2 1 2 | 60 25 | (-) 15623 | 0.004679 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.005688 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.005055 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.011780 | | 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.006429 | | 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | 0.004495 | | 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | -0.004728 | | 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | -0.004884 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.011780 | | 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.004880 | | 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | -0.004728 | | 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | 0.004884 | | 1 1 3 3 | 5 3 1 1 | 62 60 | (-) 15779 | -0.006429 | | 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | -0.004495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.198745 Printed all double excitations greater than 0.004474 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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= 0.482894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3511563817 9.5554512210 2 0.4308395137 11.7237395412 3 0.4806796625 13.0799589787 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.969296482498919 @@ 2 2 -459.889613350485945 @@ 2 3 -459.839773201709875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2467 % Double Excitation Contribution : 4.7533 % ||T1||/||T2|| : 4.4764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.928530 | | 1 2 | 4 1 | 50 | | 0.229919 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.080229 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.061917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.195189 Printed all double excitations greater than 0.043604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5558 % Double Excitation Contribution : 4.4442 % ||T1||/||T2|| : 4.6370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.206640 | | 1 2 | 2 1 | 48 | | 0.563895 | | 1 2 | 3 1 | 49 | | 0.729164 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.058418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.195505 Printed all double excitations greater than 0.042162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1577 % Double Excitation Contribution : 4.8423 % ||T1||/||T2|| : 4.4330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.766243 | | 1 2 | 3 1 | 49 | | -0.587062 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.056537 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.059604 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.051399 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.069209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195098 Printed all double excitations greater than 0.044010 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= 0.480680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351157 9.555475 2 0.430841 11.723789 3 0.480681 13.079991 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 -459.839772033046927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2467 % Double Excitation Contribution : 4.7533 % ||T1||/||T2|| : 4.4764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.928532 | | 1 2 | 4 1 | 50 | | 0.229918 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.080229 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.061917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.195189 Printed all double excitations greater than 0.043604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5558 % Double Excitation Contribution : 4.4442 % ||T1||/||T2|| : 4.6370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.206632 | | 1 2 | 2 1 | 48 | | 0.563900 | | 1 2 | 3 1 | 49 | | 0.729162 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.058418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.195505 Printed all double excitations greater than 0.042162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1577 % Double Excitation Contribution : 4.8423 % ||T1||/||T2|| : 4.4330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.766238 | | 1 2 | 3 1 | 49 | | -0.587069 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.056537 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.059605 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.051399 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.069209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195098 Printed all double excitations greater than 0.044010 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= 0.430841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351214 9.557006 2 0.430901 11.725426 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.889551385490051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2653 % Double Excitation Contribution : 4.7347 % ||T1||/||T2|| : 4.4856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.928660 | | 1 2 | 4 1 | 50 | | 0.229863 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.079955 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.061629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.195208 Printed all double excitations greater than 0.043519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5678 % Double Excitation Contribution : 4.4322 % ||T1||/||T2|| : 4.6435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.206600 | | 1 2 | 2 1 | 48 | | 0.563965 | | 1 2 | 3 1 | 49 | | 0.729210 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.058281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.195518 Printed all double excitations greater than 0.042106 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.351214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351299 9.559343 Converged root to diff. -0.000086 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.969153461450730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2921 % Double Excitation Contribution : 4.7079 % ||T1||/||T2|| : 4.4990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.928827 | | 1 2 | 4 1 | 50 | | 0.229824 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.079562 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.061215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.195235 Printed all double excitations greater than 0.043395 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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= 0.474970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3353534503 9.1254315816 2 0.4013180708 10.9204202140 3 0.4732702497 12.8783386010 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.985099413951389 @@ 2 2 -459.919134793461524 @@ 2 3 -459.847182614480687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6898 % Double Excitation Contribution (+/-): 0.2800 % / 1.0302 % ||T1||/||T2|| : 8.6790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.890689 | | 1 2 | 2 1 | 48 | | 0.248500 | | 1 2 | 4 1 | 50 | | 0.298520 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.035210 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.023337 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.028742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.022893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9113 % Double Excitation Contribution (+/-): 0.2201 % / 0.8686 % ||T1||/||T2|| : 9.5315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.340614 | | 1 2 | 2 1 | 48 | | 0.475795 | | 1 2 | 3 1 | 49 | | 0.762896 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004487 | | 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.004495 | | 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.004704 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.007489 | | 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004537 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.006576 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.004568 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.010029 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.007846 | | 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | -0.004600 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | -0.008246 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | -0.006512 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.007134 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.011443 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | 0.004958 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.005687 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.011558 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.010630 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.006613 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.006101 | | 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | -0.004550 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.017484 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.009234 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.007472 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005826 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005542 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006785 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.017859 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | -0.007725 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.006214 | | 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | 0.004197 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.006792 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004384 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.009315 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006625 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.014962 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006563 | | 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.004928 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.008912 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.007604 | | 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004788 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004904 | | 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | 0.004509 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005254 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | -0.004957 | | 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | -0.005140 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | 0.005036 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | -0.005121 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006618 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | -0.004419 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.006038 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | 0.006606 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | -0.007684 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005751 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.004989 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.007562 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005506 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.011614 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.005447 | | 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | 0.004816 | | 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | -0.004520 | | 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | 0.004743 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004419 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.006953 | | 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | 0.004717 | | 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | 0.004368 | | 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.006497 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.015863 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.006942 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.007588 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.012122 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.017116 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.006750 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.008479 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.006146 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.007471 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.010220 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | 0.006634 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.006696 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.012282 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.010711 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.007102 | | 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | -0.005157 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008465 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.005139 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004741 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (-) 6448 | 0.004195 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.004592 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.009013 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005826 | | 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.004725 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.006117 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.005184 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | -0.006572 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.005383 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | 0.008057 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.014086 | | 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.005025 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.005691 | | 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | 0.004695 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | -0.006005 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.007604 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.005456 | | 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | 0.004301 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.005505 | | 2 3 1 3 | 15 10 2 1 | 38 119 | (-) 11838 | -0.004191 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.006792 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004384 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.009315 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006625 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.014962 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.005383 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.008057 | | 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.004928 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.008912 | | 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | -0.005157 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.006180 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.006911 | | 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | -0.004940 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.005391 | | 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | 0.004550 | | 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | 0.004736 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005826 | | 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | -0.004843 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006563 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.006613 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.005375 | | 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.004912 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004632 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.004174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6243 % Double Excitation Contribution (+/-): 0.2907 % / 1.0849 % ||T1||/||T2|| : 8.4671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.814793 | | 1 2 | 3 1 | 49 | | -0.540945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.025703 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.029701 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.035697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198620 Printed all double excitations greater than 0.023458 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= 0.473270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335352 9.125397 2 0.401318 10.920410 3 0.473269 12.878307 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.847183778329224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6898 % Double Excitation Contribution (+/-): 0.2800 % / 1.0302 % ||T1||/||T2|| : 8.6789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.890695 | | 1 2 | 2 1 | 48 | | 0.248492 | | 1 2 | 4 1 | 50 | | 0.298518 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.035211 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.023337 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.028742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.022893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9113 % Double Excitation Contribution (+/-): 0.2201 % / 0.8686 % ||T1||/||T2|| : 9.5316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.340600 | | 1 2 | 2 1 | 48 | | 0.475801 | | 1 2 | 3 1 | 49 | | 0.762898 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004487 | | 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.004495 | | 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.004704 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.007489 | | 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004537 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.006576 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.004568 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.010028 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.007846 | | 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | -0.004599 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | -0.008246 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | -0.006512 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.007134 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.011443 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | 0.004958 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.005687 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.011558 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.010630 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.006613 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.006101 | | 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | -0.004550 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.017484 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.009234 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.007472 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005826 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005542 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006785 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.017859 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | -0.007725 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.006214 | | 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | 0.004197 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.006792 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004384 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.009315 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006625 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.014962 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006563 | | 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.004928 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.008912 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.007604 | | 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004788 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004904 | | 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | 0.004509 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005254 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | -0.004957 | | 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | -0.005140 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | 0.005036 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | -0.005121 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006618 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | -0.004419 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.006038 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | 0.006606 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | -0.007684 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005751 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.004989 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.007562 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005506 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.011614 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.005446 | | 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | 0.004816 | | 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | -0.004520 | | 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | 0.004743 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004419 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.006954 | | 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | 0.004717 | | 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | 0.004368 | | 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.006496 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.015862 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.006942 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.007588 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.012121 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.017116 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.006750 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.008479 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.006146 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.007470 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.010220 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | 0.006634 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.006697 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.012282 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.010711 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.007102 | | 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | -0.005157 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008465 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.005139 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004741 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (-) 6448 | 0.004195 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.004592 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.009013 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005826 | | 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.004725 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.006117 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.005184 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | -0.006572 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.005383 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | 0.008057 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.014087 | | 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.005025 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.005691 | | 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | 0.004695 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | -0.006005 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.007604 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.005456 | | 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | 0.004301 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.005505 | | 2 3 1 3 | 15 10 2 1 | 38 119 | (-) 11838 | -0.004191 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.006792 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004384 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.009315 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006625 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.014962 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.005383 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.008057 | | 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.004928 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.008912 | | 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | -0.005157 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.006180 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.006911 | | 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | -0.004940 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.005391 | | 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | 0.004550 | | 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | 0.004736 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005826 | | 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | -0.004843 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006563 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.006613 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.005375 | | 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.004912 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004632 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.004174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6243 % Double Excitation Contribution (+/-): 0.2907 % / 1.0849 % ||T1||/||T2|| : 8.4671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.814791 | | 1 2 | 3 1 | 49 | | -0.540949 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.025703 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.029701 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.035697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198620 Printed all double excitations greater than 0.023458 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= 0.401318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335419 9.127204 2 0.401381 10.922142 Converged root to diff. -0.000064 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.919071519884369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6971 % Double Excitation Contribution (+/-): 0.2780 % / 1.0248 % ||T1||/||T2|| : 8.7036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.890785 | | 1 2 | 2 1 | 48 | | 0.248445 | | 1 2 | 4 1 | 50 | | 0.298458 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.035037 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.023164 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.028559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198693 Printed all double excitations greater than 0.022829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9158 % Double Excitation Contribution (+/-): 0.2189 % / 0.8653 % ||T1||/||T2|| : 9.5516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.340545 | | 1 2 | 2 1 | 48 | | 0.475852 | | 1 2 | 3 1 | 49 | | 0.762925 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004484 | | 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.004480 | | 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.004699 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.007477 | | 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004533 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.006527 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.004543 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.009977 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.007813 | | 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | -0.004591 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | -0.008229 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | -0.006504 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.007099 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.011394 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | 0.004936 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.005680 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.011533 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.010618 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.006604 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.006098 | | 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | -0.004547 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.017442 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.009221 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.007466 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005824 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005540 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006759 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.017796 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | -0.007695 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.006199 | | 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | 0.004193 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.006776 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004379 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.009304 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006616 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.014942 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006558 | | 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.004919 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.008898 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.007582 | | 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004780 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004898 | | 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | 0.004502 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005234 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | -0.004947 | | 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | -0.005130 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | 0.005026 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | -0.005111 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006606 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | -0.004411 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.006031 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | 0.006593 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | -0.007670 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005740 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.004976 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.007553 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005497 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.011597 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.005433 | | 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | 0.004810 | | 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | -0.004514 | | 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | 0.004740 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004418 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.006951 | | 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | 0.004702 | | 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | 0.004357 | | 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.006484 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.015771 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.006911 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.007577 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.012029 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.017007 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.006712 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.008434 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.006132 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.007457 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.010186 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | 0.006616 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.006688 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.012219 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.010661 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.007078 | | 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | -0.005149 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008452 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.005132 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004730 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (-) 6448 | 0.004187 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.004584 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.009002 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005824 | | 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.004710 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.006103 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.005175 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | -0.006562 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.005382 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | 0.008056 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.014045 | | 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.005015 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.005688 | | 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | 0.004695 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | -0.006003 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.007582 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.005439 | | 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | 0.004293 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.005498 | | 2 3 1 3 | 15 10 2 1 | 38 119 | (-) 11838 | -0.004185 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.006776 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004379 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.009304 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006616 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.014942 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.005382 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.008056 | | 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.004919 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.008898 | | 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | -0.005149 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.006163 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.006891 | | 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | -0.004934 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.005384 | | 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | 0.004547 | | 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | 0.004729 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005824 | | 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | -0.004841 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006558 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.006604 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.005359 | | 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.004904 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004626 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.198913 Printed all double excitations greater than 0.004165 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.335419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335476 9.128772 Converged root to diff. -0.000058 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.984976668645459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7029 % Double Excitation Contribution (+/-): 0.2765 % / 1.0206 % ||T1||/||T2|| : 8.7232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.890858 | | 1 2 | 2 1 | 48 | | 0.248403 | | 1 2 | 4 1 | 50 | | 0.298407 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.034909 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.023043 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.028428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022778 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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= 0.482894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3511563817 9.5554512210 2 0.4308395137 11.7237395412 3 0.4806796625 13.0799589787 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.969296482498862 @@ 3 2 -459.889613350485888 @@ 3 3 -459.839773201709818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2467 % Double Excitation Contribution : 4.7533 % ||T1||/||T2|| : 4.4764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.928530 | | 1 3 | 4 1 | 61 | | 0.229919 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.061917 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.080229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.195189 Printed all double excitations greater than 0.043604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5558 % Double Excitation Contribution : 4.4442 % ||T1||/||T2|| : 4.6370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.206640 | | 1 3 | 2 1 | 59 | | 0.563895 | | 1 3 | 3 1 | 60 | | 0.729164 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.058418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.195505 Printed all double excitations greater than 0.042162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1577 % Double Excitation Contribution : 4.8423 % ||T1||/||T2|| : 4.4330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.766243 | | 1 3 | 3 1 | 60 | | -0.587062 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.051399 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.056537 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.069209 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.059604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195098 Printed all double excitations greater than 0.044010 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= 0.480680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351157 9.555475 2 0.430841 11.723789 3 0.480681 13.079991 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 -459.839772033046870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2467 % Double Excitation Contribution : 4.7533 % ||T1||/||T2|| : 4.4764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.928532 | | 1 3 | 4 1 | 61 | | 0.229918 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.061917 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.080229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.195189 Printed all double excitations greater than 0.043604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5558 % Double Excitation Contribution : 4.4442 % ||T1||/||T2|| : 4.6370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.206632 | | 1 3 | 2 1 | 59 | | 0.563900 | | 1 3 | 3 1 | 60 | | 0.729162 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.058418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.195505 Printed all double excitations greater than 0.042162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1577 % Double Excitation Contribution : 4.8423 % ||T1||/||T2|| : 4.4330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.766238 | | 1 3 | 3 1 | 60 | | -0.587069 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.051399 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.056537 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.069209 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.059605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195098 Printed all double excitations greater than 0.044010 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= 0.430841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351214 9.557006 2 0.430901 11.725426 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.889551385489995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2653 % Double Excitation Contribution : 4.7347 % ||T1||/||T2|| : 4.4856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.928660 | | 1 3 | 4 1 | 61 | | 0.229863 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.061629 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.079955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.195208 Printed all double excitations greater than 0.043519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5678 % Double Excitation Contribution : 4.4322 % ||T1||/||T2|| : 4.6435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.206600 | | 1 3 | 2 1 | 59 | | 0.563965 | | 1 3 | 3 1 | 60 | | 0.729210 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.058281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.195518 Printed all double excitations greater than 0.042106 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.351214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351299 9.559343 Converged root to diff. -0.000086 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.969153461450674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2921 % Double Excitation Contribution : 4.7079 % ||T1||/||T2|| : 4.4990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.928827 | | 1 3 | 4 1 | 61 | | 0.229824 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.061215 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.079562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.195235 Printed all double excitations greater than 0.043395 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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= 0.474970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3353534503 9.1254315816 2 0.4013180708 10.9204202140 3 0.4732702497 12.8783386010 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.985099413951332 @@ 3 2 -459.919134793461410 @@ 3 3 -459.847182614480573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6898 % Double Excitation Contribution (+/-): 0.2800 % / 1.0302 % ||T1||/||T2|| : 8.6790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.890689 | | 1 3 | 2 1 | 59 | | 0.248500 | | 1 3 | 4 1 | 61 | | 0.298520 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.028742 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.035210 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.023337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.022893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9113 % Double Excitation Contribution (+/-): 0.2201 % / 0.8686 % ||T1||/||T2|| : 9.5315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.340614 | | 1 3 | 2 1 | 59 | | 0.475795 | | 1 3 | 3 1 | 60 | | 0.762896 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004487 | | 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.004704 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.007489 | | 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004537 | | 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004928 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.008912 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.005383 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.008057 | | 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | 0.004717 | | 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | 0.004368 | | 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.006497 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.017116 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.008479 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.007471 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.015863 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.006942 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.007588 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.010220 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.006634 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.006696 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.011443 | | 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | 0.004958 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.005687 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.012282 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.010711 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.007102 | | 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | 0.005157 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008465 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.005139 | | 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | 0.004695 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | -0.006005 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.007472 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005826 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005542 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.006117 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.005184 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | -0.007684 | | 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.004495 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | -0.008246 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.006792 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004384 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.009315 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006625 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.014962 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006563 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005751 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.004989 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.007562 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005506 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.011614 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.005447 | | 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | 0.004816 | | 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | -0.004520 | | 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | 0.004743 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004419 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.006953 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.006792 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004384 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.009315 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006625 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.014962 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.005456 | | 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | 0.004301 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.005505 | | 1 1 3 1 | 28 19 1 2 | 85 62 | (-) 6185 | -0.004191 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.006576 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.004568 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.010029 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.007846 | | 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | -0.004600 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | -0.006512 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.014086 | | 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.005025 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.005691 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.011558 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.010630 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.006613 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.006101 | | 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | 0.004550 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.017859 | | 1 1 3 1 | 20 36 1 2 | 77 79 | (-) 7877 | 0.004195 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.009013 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005826 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.017484 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.009234 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | -0.007725 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.006214 | | 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | 0.004197 | | 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.004928 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.008912 | | 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.004725 | | 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004788 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004904 | | 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | 0.004509 | | 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | -0.005140 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | 0.005036 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | -0.005121 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006618 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | -0.004419 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.006038 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | -0.006572 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.005383 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | -0.008057 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006563 | | 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | 0.004550 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005826 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.006613 | | 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | -0.005157 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.007604 | | 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | -0.004940 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.006146 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.004592 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005826 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.005375 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.006180 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.006750 | | 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.004912 | | 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | 0.004957 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | -0.006606 | | 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | 0.004736 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004632 | | 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | -0.004843 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.012122 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.007134 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006785 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.007604 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.006911 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005254 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004741 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.005391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.004174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6243 % Double Excitation Contribution (+/-): 0.2907 % / 1.0849 % ||T1||/||T2|| : 8.4671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.814793 | | 1 3 | 3 1 | 60 | | -0.540945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.029701 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.035697 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.025703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198620 Printed all double excitations greater than 0.023458 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= 0.473270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335352 9.125397 2 0.401318 10.920410 3 0.473269 12.878307 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.847183778329168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6898 % Double Excitation Contribution (+/-): 0.2800 % / 1.0302 % ||T1||/||T2|| : 8.6789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.890695 | | 1 3 | 2 1 | 59 | | 0.248492 | | 1 3 | 4 1 | 61 | | 0.298518 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.028742 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.035211 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.023337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.022893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9113 % Double Excitation Contribution (+/-): 0.2201 % / 0.8686 % ||T1||/||T2|| : 9.5316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.340600 | | 1 3 | 2 1 | 59 | | 0.475801 | | 1 3 | 3 1 | 60 | | 0.762898 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004487 | | 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.004704 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.007489 | | 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004537 | | 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004928 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.008912 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.005383 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.008057 | | 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | 0.004717 | | 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | 0.004368 | | 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.006496 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.017116 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.008479 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.007470 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.015862 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.006942 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.007588 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.010220 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.006634 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.006697 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.011443 | | 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | 0.004958 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.005687 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.012282 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.010711 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.007102 | | 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | 0.005157 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008465 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.005139 | | 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | 0.004695 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | -0.006005 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.007472 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005826 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005542 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.006117 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.005184 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | -0.007684 | | 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.004495 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | -0.008246 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.006792 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004384 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.009315 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006625 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.014962 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006563 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005751 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.004989 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.007562 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005506 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.011614 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.005446 | | 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | 0.004816 | | 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | -0.004520 | | 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | 0.004743 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004419 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.006954 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.006792 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004384 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.009315 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006625 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.014962 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.005456 | | 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | 0.004301 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.005505 | | 1 1 3 1 | 28 19 1 2 | 85 62 | (-) 6185 | -0.004191 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.006576 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.004568 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.010028 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.007846 | | 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | -0.004599 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | -0.006512 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.014087 | | 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.005025 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.005691 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.011558 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.010630 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.006613 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.006101 | | 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | 0.004550 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.017859 | | 1 1 3 1 | 20 36 1 2 | 77 79 | (-) 7877 | 0.004195 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.009013 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005826 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.017484 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.009234 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | -0.007725 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.006214 | | 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | 0.004197 | | 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.004928 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.008912 | | 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.004725 | | 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004788 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004904 | | 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | 0.004509 | | 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | -0.005140 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | 0.005036 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | -0.005121 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006618 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | -0.004419 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.006038 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | -0.006572 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.005383 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | -0.008057 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006563 | | 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | 0.004550 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005826 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.006613 | | 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | -0.005157 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.007604 | | 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | -0.004940 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.006146 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.004592 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005826 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.005375 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.006180 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.006750 | | 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.004912 | | 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | 0.004957 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | -0.006606 | | 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | 0.004736 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004632 | | 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | -0.004843 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.012121 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.007134 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006785 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.007604 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.006911 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005254 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004741 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.005391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.004174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6243 % Double Excitation Contribution (+/-): 0.2907 % / 1.0849 % ||T1||/||T2|| : 8.4671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.814791 | | 1 3 | 3 1 | 60 | | -0.540949 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.029701 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.035697 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.025703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198620 Printed all double excitations greater than 0.023458 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= 0.401318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335419 9.127204 2 0.401381 10.922142 Converged root to diff. -0.000064 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.919071519884312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6971 % Double Excitation Contribution (+/-): 0.2780 % / 1.0248 % ||T1||/||T2|| : 8.7036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.890785 | | 1 3 | 2 1 | 59 | | 0.248445 | | 1 3 | 4 1 | 61 | | 0.298458 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.028559 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.035037 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.023164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198693 Printed all double excitations greater than 0.022829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9158 % Double Excitation Contribution (+/-): 0.2189 % / 0.8653 % ||T1||/||T2|| : 9.5516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.340545 | | 1 3 | 2 1 | 59 | | 0.475852 | | 1 3 | 3 1 | 60 | | 0.762925 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004484 | | 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.004699 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.007477 | | 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004533 | | 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004919 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.008898 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.005382 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.008056 | | 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | 0.004702 | | 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | 0.004357 | | 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.006484 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.017007 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.008434 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.007457 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.015771 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.006911 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.007577 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.010186 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.006616 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.006688 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.011394 | | 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | 0.004936 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.005680 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.012219 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.010661 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.007078 | | 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | 0.005149 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008452 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.005132 | | 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | 0.004695 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | -0.006003 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.007466 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005824 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005540 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.006103 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.005175 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | -0.007670 | | 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.004480 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | -0.008229 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.006776 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004379 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.009304 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006616 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.014942 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006558 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005740 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.004976 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.007553 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005497 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.011597 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.005433 | | 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | 0.004810 | | 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | -0.004514 | | 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | 0.004740 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004418 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.006951 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.006776 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004379 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.009304 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006616 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.014942 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.005439 | | 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | 0.004293 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.005498 | | 1 1 3 1 | 28 19 1 2 | 85 62 | (-) 6185 | -0.004185 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.006527 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.004543 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.009977 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.007813 | | 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | -0.004591 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | -0.006504 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.014045 | | 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.005015 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.005688 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.011533 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.010618 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.006604 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.006098 | | 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | 0.004547 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.017796 | | 1 1 3 1 | 20 36 1 2 | 77 79 | (-) 7877 | 0.004187 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.009002 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005824 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.017442 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.009221 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | -0.007695 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.006199 | | 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | 0.004193 | | 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.004919 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.008898 | | 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.004710 | | 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004780 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004898 | | 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | 0.004502 | | 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | -0.005130 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | 0.005026 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | -0.005111 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006606 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | -0.004411 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.006031 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | -0.006562 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.005382 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | -0.008056 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006558 | | 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | 0.004547 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005824 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.006604 | | 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | -0.005149 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.007582 | | 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | -0.004934 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.006132 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.004584 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005824 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.005359 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.006163 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.006712 | | 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.004904 | | 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | 0.004947 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | -0.006593 | | 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | 0.004729 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004626 | | 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | -0.004841 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.012029 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.007099 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006759 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.007582 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.006891 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005234 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004730 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.005384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.198913 Printed all double excitations greater than 0.004165 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.335419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335476 9.128772 Converged root to diff. -0.000058 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.984976668645402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7029 % Double Excitation Contribution (+/-): 0.2765 % / 1.0206 % ||T1||/||T2|| : 8.7232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.890858 | | 1 3 | 2 1 | 59 | | 0.248403 | | 1 3 | 4 1 | 61 | | 0.298407 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.028428 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.034909 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.023043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022778 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 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= 0.556471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5148416779 14.0095547059 2 0.5184404336 14.1074818279 3 0.5555994901 15.1186311922 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.805611186280316 @@ 4 2 -459.802012430655907 @@ 4 3 -459.764853374116967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2883 % Double Excitation Contribution : 4.7117 % ||T1||/||T2|| : 4.4971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.686518 | | 3 2 | 1 1 | 23 | | 0.686518 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056172 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.064050 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056172 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.064050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195231 Printed all double excitations greater than 0.043413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4609 % Double Excitation Contribution : 4.5391 % ||T1||/||T2|| : 4.5859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.686779 | | 3 2 | 1 1 | 23 | | -0.686779 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053588 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053588 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053588 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195408 Printed all double excitations greater than 0.042611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7787 % Double Excitation Contribution : 4.2213 % ||T1||/||T2|| : 4.7634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.685881 | | 3 2 | 2 1 | 24 | | -0.685882 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010234 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.011435 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010234 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.011435 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.009061 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.011990 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.012394 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.016015 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.034592 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.009846 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.017046 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.012026 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.019087 | | 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | 0.008878 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.020512 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.034592 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.017046 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.019087 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.020512 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.034592 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.019087 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.017046 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.020512 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.009061 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.011990 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.012026 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.012394 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.016015 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.034592 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.019087 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.009846 | | 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | -0.008878 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.017046 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.020512 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.009051 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.010964 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.016463 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.009051 | | 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.010964 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.009051 | | 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.010964 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | 0.016463 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | 0.016463 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.009051 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.010964 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.016463 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.021878 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.012585 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.008787 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.012820 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.019454 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.009018 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.011143 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.010111 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.013284 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.015555 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.019368 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | -0.008924 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.011007 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.008341 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018597 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.009443 | | 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | -0.008417 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.021878 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.012585 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.014127 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.012750 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.012713 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.014127 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.011295 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009172 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.012750 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018597 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.014127 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.012750 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.008921 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | -0.011519 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.018535 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.021878 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.009441 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.012585 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.036334 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.009018 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.015749 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.015180 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018597 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.010141 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018597 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013601 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.012713 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | 0.011519 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.011295 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009172 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.012750 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013601 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.018535 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.021878 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.009441 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.012585 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.019454 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.009018 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.011143 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018597 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.019367 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.011007 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.008341 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018597 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.008921 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.008787 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.014127 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.036334 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.009018 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.015749 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.015180 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018597 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.012820 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.010111 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.013284 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.015555 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.010141 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | 0.008924 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018597 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.009443 | | 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | 0.008417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195733 Printed all double excitations greater than 0.008218 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= 0.555599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514842 14.009572 2 0.518441 14.107495 3 0.555600 15.118650 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.764852691337410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2883 % Double Excitation Contribution : 4.7117 % ||T1||/||T2|| : 4.4971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.686518 | | 3 2 | 1 1 | 23 | | 0.686518 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056172 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.064050 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056172 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.064050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195231 Printed all double excitations greater than 0.043413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4609 % Double Excitation Contribution : 4.5391 % ||T1||/||T2|| : 4.5859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.686779 | | 3 2 | 1 1 | 23 | | -0.686779 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053588 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053588 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053588 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195408 Printed all double excitations greater than 0.042611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7787 % Double Excitation Contribution : 4.2213 % ||T1||/||T2|| : 4.7634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.685881 | | 3 2 | 2 1 | 24 | | -0.685882 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010234 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.011435 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010234 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.011435 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.009061 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.011990 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.012394 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.016015 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.034592 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.009846 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.017046 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.012026 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.019087 | | 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | 0.008878 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.020512 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.034592 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.017046 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.019087 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.020512 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.034592 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.019087 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.017046 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.020512 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.009061 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.011990 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.012026 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.012394 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.016015 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.034592 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.019087 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.009846 | | 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | -0.008878 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.017046 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.020512 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.009051 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.010964 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.016463 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.009051 | | 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.010964 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.009051 | | 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.010964 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | 0.016463 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | 0.016463 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.009051 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.010964 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.016463 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.021878 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.012585 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.008787 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.012820 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.019454 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.009018 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.011143 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.010111 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.013284 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.015555 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.019368 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | -0.008924 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.011007 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.008341 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018597 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.009443 | | 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | -0.008417 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.021878 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.012585 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.014127 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.012750 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.012713 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.014127 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.011295 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009172 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.012750 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018597 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.014127 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.012750 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.008921 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | -0.011519 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.018535 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.021878 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.009441 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.012585 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.036334 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.009018 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.015749 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.015180 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018597 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.010141 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018597 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013601 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.012713 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | 0.011519 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.011295 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009172 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.012750 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013601 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.018535 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.021878 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.009441 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.012585 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.019454 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.009018 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.011143 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018597 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.019368 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.011007 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.008341 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018597 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.008921 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.008787 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.014127 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.036334 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.009018 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.015749 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.015180 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018597 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.012820 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.010111 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.013284 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.015555 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.010141 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | 0.008924 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018597 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.009443 | | 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | 0.008417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195733 Printed all double excitations greater than 0.008218 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= 0.518441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514886 14.010774 2 0.518481 14.108575 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.801972257317459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3001 % Double Excitation Contribution : 4.6999 % ||T1||/||T2|| : 4.5030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.686562 | | 3 2 | 1 1 | 23 | | 0.686562 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056057 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063954 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056057 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195244 Printed all double excitations greater than 0.043358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4718 % Double Excitation Contribution : 4.5282 % ||T1||/||T2|| : 4.5917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.686819 | | 3 2 | 1 1 | 23 | | -0.686819 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053480 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053480 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053480 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195419 Printed all double excitations greater than 0.042559 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.514886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514889 14.010845 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.805563784341928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3001 % Double Excitation Contribution : 4.6999 % ||T1||/||T2|| : 4.5030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.686562 | | 3 2 | 1 1 | 23 | | 0.686562 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056057 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063954 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056057 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195244 Printed all double excitations greater than 0.043358 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 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= 0.532423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5039447615 13.7130345249 2 0.5193940501 14.1334310537 3 0.5322140086 14.4822798690 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.816508102758803 @@ 4 2 -459.801058814126122 @@ 4 3 -459.788238855662200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8181 % Double Excitation Contribution (+/-): 0.2206 % / 0.9613 % ||T1||/||T2|| : 9.1436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.696662 | | 3 2 | 1 1 | 23 | | 0.696662 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025770 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5967 % Double Excitation Contribution (+/-): 0.2390 % / 1.1643 % ||T1||/||T2|| : 8.3823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.697854 | | 3 2 | 1 1 | 23 | | -0.697854 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031219 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198592 Printed all double excitations greater than 0.023692 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0405 % Double Excitation Contribution (+/-): 0.1641 % / 0.7955 % ||T1||/||T2|| : 10.1598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.692592 | | 3 2 | 2 1 | 24 | | 0.692592 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005585 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005833 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005585 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005833 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004754 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005174 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.004190 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.008818 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.005788 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.005502 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.005745 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005224 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.017439 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008680 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004150 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.009005 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.009785 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005224 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.017439 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004150 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.009005 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008680 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.009785 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004754 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005174 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.004190 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.008818 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.005502 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.005745 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.005788 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005799 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | -0.005319 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.004878 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.005683 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.004569 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.005753 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.004878 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.005683 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.004569 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | -0.008573 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.004328 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | 0.007217 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | -0.008573 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.005381 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.004328 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | -0.005319 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005799 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.004389 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.007807 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004425 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.009823 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004078 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004875 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005628 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.005098 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004558 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.006572 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.004304 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.007792 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007043 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.004198 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004712 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005626 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004330 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004961 | | 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | -0.004410 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.006379 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.006460 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.006127 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.007342 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.005635 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | -0.003985 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004693 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.006504 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | -0.004065 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009521 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.005860 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.009388 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006790 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.011429 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.004803 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.006350 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.017842 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005503 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007044 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006228 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005026 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003947 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004823 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.006460 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.005860 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.005635 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | -0.003985 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004693 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.006504 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | -0.004065 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004823 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.009388 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006790 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.011429 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.004803 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.006350 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.006379 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.009823 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004078 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005628 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009521 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004875 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007043 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005626 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004330 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.004389 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.007807 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.006127 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.007342 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.017842 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005503 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007044 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006228 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004425 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.005098 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004558 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.006572 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.004304 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.007792 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005026 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.004198 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004712 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003947 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004961 | | 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | -0.004410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199038 Printed all double excitations greater than 0.003918 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= 0.532214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503945 13.713032 2 0.519394 14.133429 3 0.532214 14.482280 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 -459.788238834161234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8181 % Double Excitation Contribution (+/-): 0.2206 % / 0.9613 % ||T1||/||T2|| : 9.1436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.696662 | | 3 2 | 1 1 | 23 | | 0.696662 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025770 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5967 % Double Excitation Contribution (+/-): 0.2390 % / 1.1643 % ||T1||/||T2|| : 8.3823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.697854 | | 3 2 | 1 1 | 23 | | -0.697854 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031219 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198592 Printed all double excitations greater than 0.023692 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0405 % Double Excitation Contribution (+/-): 0.1641 % / 0.7955 % ||T1||/||T2|| : 10.1598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.692592 | | 3 2 | 2 1 | 24 | | 0.692592 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005585 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005833 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005585 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005833 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004754 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005174 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.004190 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.008818 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.005788 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.005502 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.005745 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005224 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.017439 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008680 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004150 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.009005 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.009785 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005224 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.017439 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004150 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.009005 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008680 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.009785 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004754 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005174 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.004190 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.008818 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.005502 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.005745 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.005788 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005799 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | -0.005319 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.004878 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.005683 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.004569 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.005753 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.004878 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.005683 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.004569 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | -0.008573 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.004328 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | 0.007217 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | -0.008573 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.005381 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.004328 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | -0.005319 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005799 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.004389 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.007807 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004425 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.009823 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004078 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004875 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005628 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.005098 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004558 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.006572 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.004304 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.007792 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007043 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.004198 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004712 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005626 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004330 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004961 | | 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | -0.004410 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.006379 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.006460 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.006127 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.007342 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.005635 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | -0.003985 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004693 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.006504 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | -0.004065 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009521 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.005860 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.009388 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006790 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.011429 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.004803 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.006350 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.017842 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005503 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007044 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006228 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005026 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003947 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004823 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.006460 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.005860 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.005635 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | -0.003985 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004693 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.006504 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | -0.004065 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004823 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.009388 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006790 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.011429 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.004803 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.006350 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.006379 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.009823 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004078 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005628 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009521 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004875 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007043 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005626 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004330 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.004389 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.007807 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.006127 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.007342 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.017842 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005503 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007044 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006228 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004425 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.005098 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004558 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.006572 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.004304 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.007792 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005026 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.004198 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004712 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003947 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004961 | | 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | -0.004410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199038 Printed all double excitations greater than 0.003918 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= 0.519394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503940 13.712908 2 0.519389 14.133288 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.801064077378896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8181 % Double Excitation Contribution (+/-): 0.2206 % / 0.9613 % ||T1||/||T2|| : 9.1436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.696662 | | 3 2 | 1 1 | 23 | | 0.696662 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025770 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5967 % Double Excitation Contribution (+/-): 0.2390 % / 1.1643 % ||T1||/||T2|| : 8.3823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.697854 | | 3 2 | 1 1 | 23 | | -0.697854 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031219 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198592 Printed all double excitations greater than 0.023692 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.503940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503970 13.713730 Converged root to diff. -0.000030 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.816482545950748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8202 % Double Excitation Contribution (+/-): 0.2202 % / 0.9596 % ||T1||/||T2|| : 9.1520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.696671 | | 3 2 | 1 1 | 23 | | 0.696671 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025728 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021724 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0699338679 Total MP2 energy: -460.2928986322 Total CC2 energy: -460.2934451951 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5199064 | 14.14737 | 114106.266 | 97.60 | | ^1A1 | 2 | 0.5240256 | 14.25946 | 115010.329 | 96.59 | | ^1A1 | 3 | 0.5663664 | 15.41161 | 124303.064 | 97.56 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4809622 | 13.08765 | 105558.993 | 99.27 | | ^3A1 | 2 | 0.4884545 | 13.29152 | 107203.361 | 99.34 | | ^3A1 | 3 | 0.5074984 | 13.80973 | 111383.014 | 99.22 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3545108 | 9.64673 | 77806.118 | 96.85 | | ^1B1 | 2 | 0.4360504 | 11.86553 | 95701.995 | 97.24 | | ^1B1 | 3 | 0.4855194 | 13.21165 | 106559.187 | 96.91 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3380957 | 9.20005 | 74203.433 | 99.10 | | ^3B1 | 2 | 0.4046419 | 11.01087 | 88808.640 | 99.28 | | ^3B1 | 3 | 0.4770690 | 12.98171 | 104704.546 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3545108 | 9.64673 | 77806.118 | 96.85 | | ^1B2 | 2 | 0.4360504 | 11.86553 | 95701.995 | 97.24 | | ^1B2 | 3 | 0.4855194 | 13.21165 | 106559.187 | 96.91 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3380957 | 9.20005 | 74203.433 | 99.10 | | ^3B2 | 2 | 0.4046419 | 11.01087 | 88808.640 | 99.28 | | ^3B2 | 3 | 0.4770690 | 12.98171 | 104704.546 | 99.08 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5199065 | 14.14737 | 114106.276 | 97.09 | | ^1A2 | 2 | 0.5235074 | 14.24536 | 114896.594 | 97.24 | | ^1A2 | 3 | 0.5624735 | 15.30568 | 123448.667 | 97.54 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5074988 | 13.80974 | 111383.104 | 99.22 | | ^3A2 | 2 | 0.5246546 | 14.27658 | 115148.369 | 99.11 | | ^3A2 | 3 | 0.5363691 | 14.59535 | 117719.419 | 99.40 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7735387885 2 ^1A1 -459.7694195741 3 ^1A1 -459.7270787588 1 ^3A1 -459.8124830315 2 ^3A1 -459.8049907376 3 ^3A1 -459.7859468375 1 ^1B1 -459.9389344316 2 ^1B1 -459.8573948171 3 ^1B1 -459.8079258099 1 ^3B1 -459.9553494734 2 ^3B1 -459.8888032522 3 ^3B1 -459.8163761771 1 ^1B2 -459.9389344316 2 ^1B2 -459.8573948171 3 ^1B2 -459.8079258099 1 ^3B2 -459.9553494734 2 ^3B2 -459.8888032522 3 ^3B2 -459.8163761771 1 ^1A2 -459.7735387414 2 ^1A2 -459.7699377870 3 ^1A2 -459.7309716778 1 ^3A2 -459.7859464248 2 ^3A2 -459.7687906170 3 ^3A2 -459.7570760517 Total SCF energy: -460.0699338679 Total RSTAR energy: -460.2934451951 Total CCSD energy: -460.3110778674 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5166443 | 14.05861 | 113390.326 | 96.65 | | ^1A1 | 2 | 0.5197917 | 14.14425 | 114081.096 | 95.29 | | ^1A1 | 3 | 0.5614820 | 15.27870 | 123231.052 | 96.45 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4773626 | 12.98970 | 104768.980 | 98.97 | | ^3A1 | 2 | 0.4866276 | 13.24181 | 106802.420 | 99.19 | | ^3A1 | 3 | 0.5053253 | 13.75060 | 110906.080 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3532933 | 9.61360 | 77538.920 | 96.05 | | ^1B1 | 2 | 0.4324196 | 11.76674 | 94905.134 | 96.14 | | ^1B1 | 3 | 0.4828943 | 13.14022 | 105983.047 | 95.95 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3367591 | 9.16368 | 73910.089 | 98.92 | | ^3B1 | 2 | 0.4021427 | 10.94286 | 88260.123 | 99.07 | | ^3B1 | 3 | 0.4749696 | 12.92458 | 104243.769 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3532933 | 9.61360 | 77538.920 | 96.05 | | ^1B2 | 2 | 0.4324196 | 11.76674 | 94905.134 | 96.14 | | ^1B2 | 3 | 0.4828943 | 13.14022 | 105983.047 | 95.95 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3367591 | 9.16368 | 73910.089 | 98.92 | | ^3B2 | 2 | 0.4021427 | 10.94286 | 88260.123 | 99.07 | | ^3B2 | 3 | 0.4749696 | 12.92458 | 104243.769 | 98.87 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5166446 | 14.05861 | 113390.377 | 96.00 | | ^1A2 | 2 | 0.5202423 | 14.15651 | 114179.987 | 96.21 | | ^1A2 | 3 | 0.5564713 | 15.14236 | 122131.339 | 96.25 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5053236 | 13.75055 | 110905.702 | 99.01 | | ^3A2 | 2 | 0.5208000 | 14.17169 | 114302.390 | 98.83 | | ^3A2 | 3 | 0.5324234 | 14.48798 | 116853.435 | 99.16 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7944335209 2 ^1A1 -459.7912861440 3 ^1A1 -459.7495958747 1 ^3A1 -459.8337152651 2 ^3A1 -459.8244502314 3 ^3A1 -459.8057525813 1 ^1B1 -459.9577845498 2 ^1B1 -459.8786582565 3 ^1B1 -459.8281835697 1 ^3B1 -459.9743187185 2 ^3B1 -459.9089351521 3 ^3B1 -459.8361083026 1 ^1B2 -459.9577845498 2 ^1B2 -459.8786582565 3 ^1B2 -459.8281835697 1 ^3B2 -459.9743187185 2 ^3B2 -459.9089351521 3 ^3B2 -459.8361083026 1 ^1A2 -459.7944332908 2 ^1A2 -459.7908355640 3 ^1A2 -459.7546065365 1 ^3A2 -459.8057543017 2 ^3A2 -459.7902778528 3 ^3A2 -459.7786544353 Total SCF energy: -460.0699338679 Total RSTAR energy: -460.3110778674 Total CC3 energy: -460.3204528642 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5148889 | 14.01084 | 113005.057 | 96.09 | | ^1A1 | 2 | 0.5174735 | 14.08117 | 113572.305 | 94.18 | | ^1A1 | 3 | 0.5606168 | 15.25516 | 123041.161 | 95.99 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4764405 | 12.96460 | 104566.592 | 98.75 | | ^3A1 | 2 | 0.4859193 | 13.22254 | 106646.954 | 99.04 | | ^3A1 | 3 | 0.5039681 | 13.71367 | 110608.214 | 98.82 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3512994 | 9.55934 | 77101.306 | 95.29 | | ^1B1 | 2 | 0.4309015 | 11.72543 | 94571.942 | 95.57 | | ^1B1 | 3 | 0.4806808 | 13.07999 | 105497.247 | 95.16 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3354762 | 9.12877 | 73628.514 | 98.70 | | ^3B1 | 2 | 0.4013813 | 10.92214 | 88093.022 | 98.92 | | ^3B1 | 3 | 0.4732691 | 12.87831 | 103870.557 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3512994 | 9.55934 | 77101.306 | 95.29 | | ^1B2 | 2 | 0.4309015 | 11.72543 | 94571.942 | 95.57 | | ^1B2 | 3 | 0.4806808 | 13.07999 | 105497.247 | 95.16 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3354762 | 9.12877 | 73628.514 | 98.70 | | ^3B2 | 2 | 0.4013813 | 10.92214 | 88093.022 | 98.92 | | ^3B2 | 3 | 0.4732691 | 12.87831 | 103870.557 | 98.62 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5148891 | 14.01084 | 113005.090 | 95.30 | | ^1A2 | 2 | 0.5184806 | 14.10858 | 113793.339 | 95.47 | | ^1A2 | 3 | 0.5556002 | 15.11865 | 121940.142 | 95.78 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5039703 | 13.71373 | 110608.699 | 98.82 | | ^3A2 | 2 | 0.5193888 | 14.13329 | 113992.661 | 98.60 | | ^3A2 | 3 | 0.5322140 | 14.48228 | 116807.477 | 99.04 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8055639356 2 ^1A1 -459.8029793620 3 ^1A1 -459.7598360808 1 ^3A1 -459.8440124093 2 ^3A1 -459.8345335826 3 ^3A1 -459.8164847535 1 ^1B1 -459.9691534615 2 ^1B1 -459.8895513855 3 ^1B1 -459.8397720330 1 ^3B1 -459.9849766686 2 ^3B1 -459.9190715199 3 ^3B1 -459.8471837783 1 ^1B2 -459.9691534615 2 ^1B2 -459.8895513855 3 ^1B2 -459.8397720330 1 ^3B2 -459.9849766686 2 ^3B2 -459.9190715199 3 ^3B2 -459.8471837783 1 ^1A2 -459.8055637843 2 ^1A2 -459.8019722573 3 ^1A2 -459.7648526913 1 ^3A2 -459.8164825460 2 ^3A2 -459.8010640774 3 ^3A2 -459.7882388342 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 7549.143 1916.553 Date and time (Linux) : Wed Jan 22 19:06:45 2020 Host name : nazare074.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 5 minutes 53 seconds Total wall time used in DALTON: 31 minutes 58 seconds Date and time (Linux) : Wed Jan 22 19:06:45 2020 Host name : nazare074.cluster