************************************************************************ *************** 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 19:10:33 2020 Host name : nazare092.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 2.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 0.05882790 Isotope 1 1 : 0.00000000 0.00000000 -2.04117210 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 -2.0411720977 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0588279023 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 : 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.209724 0.000000 1.000000 0.000000 IC 1.209724 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 417763.88 MHz ( 13.935103 cm-1) @ Nuclear repulsion energy : 8.095238095238 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 -1.04109776 -2.64620638 -8.82679437 Time used in DERHAM is 0.13 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 2.07 seconds Total CPU time used in HERMIT: 2.41 seconds Total wall time used in HERMIT: 0.62 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 -104.884441 -10.692136 -8.073468 -2.533706 -0.692173 -0.270325 -0.222224 -0.090080 -0.017594 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 19:10:34 2020 Host name : nazare092.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 -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 0.82 seconds WALL time used in FORMSUP is 0.24 seconds @ 1 -459.961000269 1.77D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003065 @ MULPOP H 0.11; Cl -0.11; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.082002797 3.56D-01 -1.21D-01 5 2 2 0 Virial theorem: -V/T = 1.998256 @ MULPOP H 0.17; Cl -0.17; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.089855109 9.62D-02 -7.85D-03 5 2 2 0 Virial theorem: -V/T = 1.999518 @ MULPOP H 0.18; Cl -0.18; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.090692011 2.50D-02 -8.37D-04 5 2 2 0 Virial theorem: -V/T = 1.999199 @ MULPOP H 0.19; Cl -0.19; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.090785261 4.50D-03 -9.32D-05 5 2 2 0 Virial theorem: -V/T = 1.999228 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 6 -460.090788526 8.44D-04 -3.26D-06 5 2 2 0 Virial theorem: -V/T = 1.999231 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 7 -460.090788643 2.24D-04 -1.17D-07 5 2 2 0 Virial theorem: -V/T = 1.999232 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 8 -460.090788651 6.00D-05 -8.73D-09 5 2 2 0 Virial theorem: -V/T = 1.999232 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 9 -460.090788652 8.07D-06 -4.55D-10 5 2 2 0 Virial theorem: -V/T = 1.999232 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 10 -460.090788652 7.23D-07 -5.91D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.090788651715 7.23D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.83785907 -10.56889639 -8.03693702 -1.15446196 -0.65938994 0.11705453 0.24526850 0.27187980 0.44182642 0.51354110 0.72490332 0.93847894 1.05479054 1.11534012 1.47099894 1.51546364 1.57654425 1.62260847 2.17720746 2.28266610 2.43080448 2.43509666 2.71951034 3.19001123 3.93472451 2 B1 -8.03381495 -0.48118650 0.29807600 0.44308259 0.83467275 1.13926784 1.38752593 1.55324498 1.78464619 2.15329716 2.31502449 3.15315324 3.89152987 3.93221463 4.29269074 4.38275827 4.67541096 5.22622385 6.20933304 6.25930445 8.53949321 8.59231820 3 B2 -8.03381495 -0.48118650 0.29807600 0.44308259 0.83467275 1.13926784 1.38752593 1.55324498 1.78464619 2.15329716 2.31502449 3.15315324 3.89152987 3.93221463 4.29269074 4.38275827 4.67541096 5.22622385 6.20933304 6.25930445 8.53949321 8.59231820 4 A2 0.51354110 1.47099894 1.51546364 2.43509666 3.93472451 4.00731385 4.17645546 4.35319527 7.20789120 8.25511520 8.70834897 E(LUMO) : 0.11705453 au (symmetry 1) - E(HOMO) : -0.48118650 au (symmetry 2) ------------------------------------------ gap : 0.59824103 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.414 0.389 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.090788651715 @ Nuclear repulsion: 8.095238095238 @ Electronic energy: -468.186026746953 @ Final gradient norm: 0.000000723135 Date and time (Linux) : Wed Jan 22 19:10:34 2020 Host name : nazare092.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 -0.0019 -0.0053 0.5511 -0.7270 -0.2298 -0.1121 2 H :s 0.0003 0.0004 0.0024 -0.0337 0.0371 -0.2046 0.3893 3 H :s 0.0002 0.0005 0.0059 -0.2012 0.1799 -0.2110 -1.7441 4 H :s 0.0000 0.0009 0.0015 -0.1539 0.1798 -3.0017 0.3539 5 H :pz -0.0002 -0.0001 -0.0007 0.0086 -0.0049 -0.0476 -0.0312 6 H :pz 0.0008 -0.0001 0.0022 0.0077 -0.0162 0.1537 0.2489 7 H :pz 0.0001 -0.0002 0.0014 0.0089 0.0045 -0.5470 -0.0385 11 H :dxx 0.0000 0.0000 0.0000 0.0015 0.0015 -0.0556 0.1011 12 H :dyy 0.0000 0.0000 0.0000 0.0015 0.0015 -0.0556 0.1011 13 H :dzz 0.0001 -0.0001 0.0004 0.0031 -0.0007 -0.1071 0.1744 14 H :fxxz -0.0001 0.0000 -0.0001 0.0006 0.0007 -0.0197 -0.0071 15 H :fyyz -0.0001 0.0000 -0.0001 0.0006 0.0007 -0.0197 -0.0071 16 H :fzzz -0.0001 -0.0001 -0.0001 0.0011 -0.0002 -0.0272 -0.0066 17 Cl :s 1.0002 -0.0002 -0.0000 -0.0001 0.0003 0.0008 -0.0041 18 Cl :s 0.0022 -1.0047 0.0021 -0.0085 0.0107 0.0225 -0.0663 19 Cl :s 0.0057 -0.0153 -0.0069 0.8922 0.3619 0.2971 -0.0018 20 Cl :s 0.0011 0.0093 -0.0008 0.0268 -0.0292 -0.4138 1.3604 21 Cl :s -0.0036 -0.0163 -0.0015 -0.0538 0.0091 -0.2652 -0.8306 22 Cl :s -0.0014 0.0012 0.0018 -0.0628 0.2074 4.4133 -2.8133 23 Cl :pz -0.0032 -0.0039 0.9889 0.0113 -0.0154 0.1564 0.3534 24 Cl :pz -0.0105 -0.0235 -0.0350 -0.1464 0.7778 0.3204 1.3439 25 Cl :pz 0.0062 0.0156 0.0224 -0.0088 0.0128 -0.7471 -2.3438 26 Cl :pz 0.0062 0.0131 0.0268 0.0393 -0.0418 0.6610 5.4801 27 Cl :pz 0.0024 0.0055 0.0074 0.0301 -0.0788 -1.4621 -2.2728 28 Cl :dxx -0.0005 0.0031 0.0008 -0.0056 0.0146 -0.0021 0.0688 29 Cl :dyy -0.0005 0.0031 0.0008 -0.0056 0.0146 -0.0021 0.0688 30 Cl :dzz -0.0006 0.0009 -0.0008 0.0161 -0.0343 -0.0281 -0.0191 31 Cl :dxx 0.0000 -0.0019 -0.0001 0.0109 -0.0206 -0.0795 0.1561 32 Cl :dyy 0.0000 -0.0019 -0.0001 0.0109 -0.0206 -0.0795 0.1561 33 Cl :dzz 0.0000 0.0043 0.0030 -0.0096 0.0297 0.0504 0.1703 34 Cl :dxx -0.0000 0.0014 0.0001 0.0054 -0.0069 -0.4009 0.6105 35 Cl :dyy -0.0000 0.0014 0.0001 0.0054 -0.0069 -0.4009 0.6105 36 Cl :dzz -0.0001 0.0013 -0.0007 0.0115 -0.0432 -0.1417 0.6301 37 Cl :fxxz -0.0003 -0.0008 -0.0015 0.0014 -0.0026 -0.0031 -0.0338 38 Cl :fyyz -0.0003 -0.0008 -0.0015 0.0014 -0.0026 -0.0031 -0.0338 39 Cl :fzzz -0.0002 -0.0008 -0.0011 -0.0016 0.0020 -0.0104 -0.0069 40 Cl :fxxz -0.0001 -0.0003 -0.0011 -0.0003 -0.0022 -0.1379 -0.6836 41 Cl :fyyz -0.0001 -0.0003 -0.0011 -0.0003 -0.0022 -0.1379 -0.6836 42 Cl :fzzz -0.0001 -0.0002 -0.0009 -0.0034 0.0054 -0.1867 -0.6549 43 Cl :g500 -0.0000 0.0006 0.0001 -0.0009 0.0026 -0.0002 0.0172 44 Cl :g500 -0.0000 0.0012 0.0002 -0.0018 0.0052 -0.0004 0.0344 45 Cl :g500 -0.0001 0.0006 -0.0002 0.0016 -0.0030 -0.0135 0.0171 46 Cl :g500 -0.0000 0.0006 0.0001 -0.0009 0.0026 -0.0002 0.0172 47 Cl :g500 -0.0001 0.0006 -0.0002 0.0016 -0.0030 -0.0135 0.0171 Orbital 8 9 10 11 12 13 14 1 H :s 0.1852 -0.2546 -0.0000 -0.6801 0.3092 1.8573 -0.4757 2 H :s -0.2561 0.2450 -0.0000 -0.3838 0.7521 2.5100 -1.3924 3 H :s -0.4799 1.7982 -0.0000 3.3941 7.8804 -0.3776 -15.4421 4 H :s 1.3516 4.2553 -0.0000 -0.2376 -0.7255 -0.2040 -3.1147 5 H :pz -0.0439 0.1093 0.0000 -0.5311 -0.1583 -0.6234 0.0884 6 H :pz 0.0684 -0.3667 -0.0000 1.7561 0.9034 3.0661 -0.8849 7 H :pz -0.7064 1.5255 -0.0000 -1.3355 3.1991 0.5601 -7.9835 8 H :dxx -0.0034 0.0042 -0.0009 -0.0083 0.0034 0.0160 -0.0087 9 H :dyy -0.0034 0.0042 0.0009 -0.0083 0.0034 0.0160 -0.0087 10 H :dzz -0.0044 0.0040 -0.0000 -0.0209 0.0082 0.0504 -0.0066 11 H :dxx -0.0574 0.0503 0.0012 -0.1228 0.0681 0.5386 -0.0673 12 H :dyy -0.0574 0.0503 -0.0012 -0.1228 0.0681 0.5386 -0.0673 13 H :dzz -0.1224 0.1118 -0.0000 -0.3157 0.3399 0.8507 -0.7171 14 H :fxxz -0.0179 0.0385 -0.0002 -0.1913 -0.0539 -0.2165 0.0229 15 H :fyyz -0.0179 0.0385 0.0002 -0.1913 -0.0539 -0.2165 0.0229 16 H :fzzz -0.0212 0.0522 0.0000 -0.2143 -0.0402 -0.2109 -0.0205 17 Cl :s -0.0121 -0.0078 0.0000 -0.0044 0.0263 -0.0003 0.0182 18 Cl :s -0.2087 -0.1337 0.0000 -0.0825 0.4977 -0.0179 0.3660 19 Cl :s -0.4095 -0.0637 0.0000 -0.3066 1.8547 -0.1395 1.4313 20 Cl :s 4.0074 3.5110 -0.0000 2.2451 -9.0928 0.8024 -10.0403 21 Cl :s -0.0895 -0.7661 0.0000 -1.1999 4.7116 -3.2676 18.9258 22 Cl :s -13.3194 -15.4865 0.0000 -5.0769 14.4785 -0.2821 18.0361 23 Cl :pz 0.0288 -0.5608 0.0000 -0.1060 -0.1155 0.8833 0.1842 24 Cl :pz 0.4182 -2.4322 -0.0000 -0.2386 0.0344 2.8836 0.1557 25 Cl :pz -0.1831 2.9253 0.0000 1.1011 1.5691 -6.3009 -1.5742 26 Cl :pz -0.4006 -4.3631 -0.0000 -3.2594 0.7686 17.6387 -6.5736 27 Cl :pz 0.6638 3.9112 0.0000 1.4535 0.6835 -1.7033 -3.1559 28 Cl :dxx 0.0863 0.1015 -0.0681 0.1020 -0.2669 -0.0298 -0.1749 29 Cl :dyy 0.0863 0.1015 0.0681 0.1020 -0.2669 -0.0298 -0.1749 30 Cl :dzz 0.1765 0.0634 0.0000 -0.0914 -0.2106 0.0788 -0.2390 31 Cl :dxx 0.5583 0.4932 -0.0523 0.2544 -1.1774 0.2312 -1.4847 32 Cl :dyy 0.5583 0.4932 0.0523 0.2544 -1.1774 0.2312 -1.4847 33 Cl :dzz 0.5447 0.3656 -0.0000 0.6694 -1.5204 -0.3806 -0.7376 34 Cl :dxx 2.0547 2.1079 -0.4874 1.1932 -3.4341 0.3836 -3.0733 35 Cl :dyy 2.0547 2.1079 0.4874 1.1932 -3.4341 0.3836 -3.0733 36 Cl :dzz 2.4693 1.1552 0.0000 0.0914 -5.5107 -1.5840 0.8443 37 Cl :fxxz 0.0003 0.0233 -0.0006 0.0285 0.0255 -0.0685 -0.0099 38 Cl :fyyz 0.0003 0.0233 0.0006 0.0285 0.0255 -0.0685 -0.0099 39 Cl :fzzz -0.0118 0.0224 0.0000 -0.0260 0.0413 -0.0228 -0.0695 40 Cl :fxxz -0.0193 0.6615 0.0086 0.3563 0.3725 -1.9968 -0.1700 41 Cl :fyyz -0.0193 0.6615 -0.0086 0.3563 0.3725 -1.9968 -0.1700 42 Cl :fzzz -0.0866 0.7726 0.0000 0.4222 0.6896 -1.6078 -0.7112 43 Cl :g500 0.0262 0.0229 0.0084 0.0190 -0.0740 -0.0107 -0.0509 44 Cl :g500 0.0524 0.0458 -0.0000 0.0379 -0.1481 -0.0215 -0.1019 45 Cl :g500 0.0645 0.0606 0.0065 0.0089 -0.1198 0.0314 -0.1447 46 Cl :g500 0.0262 0.0229 -0.0084 0.0190 -0.0740 -0.0107 -0.0509 47 Cl :g500 0.0645 0.0606 -0.0065 0.0089 -0.1198 0.0314 -0.1447 48 Cl :g500 0.0468 0.0302 0.0000 -0.0065 -0.0738 -0.0113 -0.0434 Orbital 15 11 H :dxx -0.0320 12 H :dyy 0.0320 28 Cl :dxx -0.4568 29 Cl :dyy 0.4568 31 Cl :dxx 0.7980 32 Cl :dyy -0.7980 34 Cl :dxx 0.5167 35 Cl :dyy -0.5167 40 Cl :fxxz 0.0454 41 Cl :fyyz -0.0454 43 Cl :g500 -0.1485 45 Cl :g500 -0.1482 46 Cl :g500 0.1485 47 Cl :g500 0.1482 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0001 -0.0080 -0.0572 -0.4025 -0.6698 0.0135 -0.8060 2 H :px -0.0001 0.0045 0.2183 1.4259 2.4438 -0.0989 3.0490 3 H :px -0.0000 -0.0261 -0.0494 -0.8802 -2.6968 -0.5687 -0.2806 4 H :dxz 0.0000 -0.0014 0.0021 -0.0028 0.0205 -0.0037 -0.0137 5 H :dxz -0.0001 -0.0035 0.0365 -0.0223 -0.2281 -0.1988 0.0865 6 H :fxxx 0.0000 -0.0016 -0.0223 -0.1489 -0.2503 0.0091 -0.3081 7 H :fxyy 0.0000 -0.0016 -0.0223 -0.1489 -0.2503 0.0091 -0.3081 8 H :fxzz 0.0000 -0.0020 -0.0139 -0.1550 -0.2668 -0.0232 -0.3108 9 Cl :px 0.9975 0.0079 -1.1938 0.1457 0.0781 3.2563 0.0587 10 Cl :px -0.0108 -0.9461 -4.5937 0.5795 0.3990 10.4542 0.1475 11 Cl :px 0.0043 -0.0239 5.2511 -0.5833 -0.0348 -15.8754 -0.4251 12 Cl :px 0.0055 0.0252 -8.4699 0.9175 0.1054 26.6943 0.7520 13 Cl :px 0.0021 -0.0287 3.2681 -0.0195 0.5320 -4.7798 -0.0349 14 Cl :dxz -0.0027 0.0085 0.0132 0.1572 -0.0861 -0.0181 -0.7332 15 Cl :dxz 0.0072 -0.0066 -0.0156 -0.0372 -0.1159 -0.0238 1.2697 16 Cl :dxz -0.0001 0.0091 -0.0106 0.5196 -1.6178 -0.3479 1.0856 17 Cl :fxxx -0.0002 0.0007 0.0187 0.0017 0.0090 -0.0708 -0.0030 18 Cl :fxyy -0.0002 0.0007 0.0187 0.0017 0.0090 -0.0708 -0.0030 19 Cl :fxzz 0.0001 -0.0015 0.0085 -0.0066 -0.0013 -0.0496 -0.0030 20 Cl :fxxx -0.0001 -0.0031 1.1355 -0.1164 0.0308 -3.6345 -0.1397 21 Cl :fxyy -0.0001 -0.0031 1.1355 -0.1164 0.0308 -3.6345 -0.1397 22 Cl :fxzz -0.0002 -0.0074 1.1182 -0.1013 0.2007 -3.5434 -0.0627 23 Cl :g500 -0.0007 0.0013 0.0039 0.0062 0.0238 0.0025 -0.2393 24 Cl :g500 -0.0007 0.0013 0.0039 0.0062 0.0238 0.0025 -0.2393 25 Cl :g500 -0.0007 0.0016 0.0116 0.0073 -0.0062 -0.0298 -0.2306 Orbital 8 9 10 11 12 1 H :px 0.0000 -0.1258 -2.2337 -0.5576 -0.9190 2 H :px -0.0000 0.3593 8.6033 2.1505 3.9949 3 H :px -0.0000 -2.3728 -1.5676 -0.5816 2.1605 4 H :dxz 0.0000 0.0265 0.0361 0.0001 -0.1652 5 H :dxz -0.0000 -0.7138 -0.1985 -0.0785 2.6551 6 H :fxxx 0.0002 -0.0539 -0.8397 -0.2045 -0.3255 7 H :fxyy -0.0006 -0.0539 -0.8397 -0.2045 -0.3255 8 H :fxzz 0.0000 -0.1170 -0.8419 -0.2200 -0.2389 9 Cl :px -0.0000 0.1559 -0.1737 1.0073 0.7792 10 Cl :px -0.0000 0.4313 -0.8799 4.6355 2.5269 11 Cl :px 0.0000 -0.8361 1.9450 -11.4330 -3.1167 12 Cl :px 0.0000 2.3933 -5.3217 30.8813 1.6709 13 Cl :px 0.0000 0.1482 0.7551 -2.6401 -0.9536 14 Cl :dxz 0.0000 0.3178 0.4048 0.1363 0.5577 15 Cl :dxz -0.0000 -0.5728 -0.6234 -0.2601 -0.4176 16 Cl :dxz -0.0000 -1.7965 -0.1427 -0.1630 1.5174 17 Cl :fxxx 0.0217 0.0060 0.0191 -0.1869 -0.0205 18 Cl :fxyy -0.0650 0.0060 0.0191 -0.1869 -0.0205 19 Cl :fxzz -0.0000 -0.0139 0.0993 -0.1529 0.0144 20 Cl :fxxx -0.2168 -0.4080 0.8336 -4.1838 -0.3612 21 Cl :fxyy 0.6503 -0.4080 0.8336 -4.1838 -0.3612 22 Cl :fxzz -0.0000 0.9463 0.2165 -4.2544 -1.7381 23 Cl :g500 0.0011 0.1139 0.1208 0.0454 0.1479 24 Cl :g500 -0.0032 0.1139 0.1208 0.0454 0.1479 25 Cl :g500 0.0000 0.0174 0.1039 0.0317 0.2803 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0001 -0.0080 -0.0572 -0.4025 -0.6698 0.0135 -0.8060 2 H :py -0.0001 0.0045 0.2183 1.4259 2.4438 -0.0989 3.0490 3 H :py -0.0000 -0.0261 -0.0494 -0.8802 -2.6968 -0.5687 -0.2806 4 H :dyz 0.0000 -0.0014 0.0021 -0.0028 0.0205 -0.0037 -0.0137 5 H :dyz -0.0001 -0.0035 0.0365 -0.0223 -0.2281 -0.1988 0.0865 6 H :fxxy 0.0000 -0.0016 -0.0223 -0.1489 -0.2503 0.0091 -0.3081 7 H :fyyy 0.0000 -0.0016 -0.0223 -0.1489 -0.2503 0.0091 -0.3081 8 H :fyzz 0.0000 -0.0020 -0.0139 -0.1550 -0.2668 -0.0232 -0.3108 9 Cl :py 0.9975 0.0079 -1.1938 0.1457 0.0781 3.2563 0.0587 10 Cl :py -0.0108 -0.9461 -4.5937 0.5795 0.3990 10.4542 0.1475 11 Cl :py 0.0043 -0.0239 5.2511 -0.5833 -0.0348 -15.8754 -0.4251 12 Cl :py 0.0055 0.0252 -8.4699 0.9175 0.1054 26.6943 0.7520 13 Cl :py 0.0021 -0.0287 3.2681 -0.0195 0.5320 -4.7798 -0.0349 14 Cl :dyz -0.0027 0.0085 0.0132 0.1572 -0.0861 -0.0181 -0.7332 15 Cl :dyz 0.0072 -0.0066 -0.0156 -0.0372 -0.1159 -0.0238 1.2697 16 Cl :dyz -0.0001 0.0091 -0.0106 0.5196 -1.6178 -0.3479 1.0856 17 Cl :fxxy -0.0002 0.0007 0.0187 0.0017 0.0090 -0.0708 -0.0030 18 Cl :fyyy -0.0002 0.0007 0.0187 0.0017 0.0090 -0.0708 -0.0030 19 Cl :fyzz 0.0001 -0.0015 0.0085 -0.0066 -0.0013 -0.0496 -0.0030 20 Cl :fxxy -0.0001 -0.0031 1.1355 -0.1164 0.0308 -3.6345 -0.1397 21 Cl :fyyy -0.0001 -0.0031 1.1355 -0.1164 0.0308 -3.6345 -0.1397 22 Cl :fyzz -0.0002 -0.0074 1.1182 -0.1013 0.2007 -3.5434 -0.0627 23 Cl :g500 -0.0007 0.0013 0.0039 0.0062 0.0238 0.0025 -0.2393 24 Cl :g500 -0.0007 0.0013 0.0039 0.0062 0.0238 0.0025 -0.2393 25 Cl :g500 -0.0007 0.0016 0.0116 0.0073 -0.0062 -0.0298 -0.2306 Orbital 8 9 10 11 12 1 H :py -0.0000 -0.1258 -2.2337 -0.5576 -0.9190 2 H :py 0.0000 0.3593 8.6033 2.1505 3.9949 3 H :py -0.0000 -2.3728 -1.5676 -0.5816 2.1605 4 H :dyz 0.0000 0.0265 0.0361 0.0001 -0.1652 5 H :dyz -0.0000 -0.7138 -0.1985 -0.0785 2.6551 6 H :fxxy -0.0006 -0.0539 -0.8397 -0.2045 -0.3255 7 H :fyyy 0.0002 -0.0539 -0.8397 -0.2045 -0.3255 8 H :fyzz -0.0000 -0.1170 -0.8419 -0.2200 -0.2389 9 Cl :py -0.0000 0.1559 -0.1737 1.0073 0.7792 10 Cl :py -0.0000 0.4313 -0.8799 4.6355 2.5269 11 Cl :py -0.0000 -0.8361 1.9450 -11.4330 -3.1167 12 Cl :py 0.0000 2.3933 -5.3217 30.8813 1.6709 13 Cl :py 0.0000 0.1482 0.7551 -2.6401 -0.9536 14 Cl :dyz 0.0000 0.3178 0.4048 0.1363 0.5577 15 Cl :dyz -0.0000 -0.5728 -0.6234 -0.2601 -0.4176 16 Cl :dyz -0.0000 -1.7965 -0.1427 -0.1630 1.5174 17 Cl :fxxy -0.0650 0.0060 0.0191 -0.1869 -0.0205 18 Cl :fyyy 0.0217 0.0060 0.0191 -0.1869 -0.0205 19 Cl :fyzz -0.0000 -0.0139 0.0993 -0.1529 0.0144 20 Cl :fxxy 0.6503 -0.4080 0.8336 -4.1838 -0.3612 21 Cl :fyyy -0.2168 -0.4080 0.8336 -4.1838 -0.3612 22 Cl :fyzz -0.0000 0.9463 0.2165 -4.2544 -1.7381 23 Cl :g500 -0.0032 0.1139 0.1208 0.0454 0.1479 24 Cl :g500 0.0011 0.1139 0.1208 0.0454 0.1479 25 Cl :g500 0.0000 0.0174 0.1039 0.0317 0.2803 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy 0.0018 0.0091 0.0256 -0.1486 -0.0000 0.0006 -0.0685 2 H :dxy -0.0025 -0.0640 -0.1373 1.3102 0.0000 0.0067 0.3131 3 H :fxyz 0.0005 0.0025 0.0247 0.0111 0.0000 -0.0049 -0.1166 4 Cl :dxy 0.1361 -0.9136 0.1179 -0.0898 0.0000 -0.3744 0.0540 5 Cl :dxy 0.1046 1.5959 -0.1891 0.1580 -0.0000 -2.4791 0.1558 6 Cl :dxy 0.9748 1.0334 -0.0720 -0.3066 0.0000 -0.6123 -0.0315 7 Cl :fxyz 0.0011 -0.0032 -0.0961 -0.0462 0.0000 0.0269 0.9275 8 Cl :fxyz -0.0172 0.0908 0.9839 0.7609 -0.0000 -0.0103 -0.3810 9 Cl :g500 -0.0167 -0.2970 0.0359 -0.0277 -0.2887 0.4410 0.0379 10 Cl :g500 -0.0167 -0.2970 0.0359 -0.0277 0.2887 0.4410 0.0379 11 Cl :g500 -0.0130 -0.2963 0.0316 -0.0173 0.0000 0.3528 -0.4349 Orbital 8 9 10 1 H :dxy 0.0225 0.1431 -1.2516 2 H :dxy -0.5990 0.5116 0.8484 3 H :fxyz -0.0554 1.2261 0.2361 4 Cl :dxy 0.0006 -0.1558 -0.1461 5 Cl :dxy -0.2859 0.5995 0.4601 6 Cl :dxy 0.0914 -0.0210 -0.1552 7 Cl :fxyz 0.8156 0.3984 -0.0455 8 Cl :fxyz -0.7570 0.2735 0.2730 9 Cl :g500 -0.0494 -0.0325 -0.0428 10 Cl :g500 -0.0494 -0.0325 -0.0428 11 Cl :g500 0.6444 -0.5507 -0.1125 Total CPU time used in SIRIUS : 1.48 seconds Total wall time used in SIRIUS : 0.41 seconds Date and time (Linux) : Wed Jan 22 19:10:34 2020 Host name : nazare092.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster MP2 energy : -460.4464952338033186 Iter. 1: Coupled cluster CC2 energy : -460.4464604628466304 Iter. 2: Coupled cluster CC2 energy : -460.4476197235547943 Iter. 3: Coupled cluster CC2 energy : -460.4476969399277664 Iter. 4: Coupled cluster CC2 energy : -460.4476536060383864 Iter. 5: Coupled cluster CC2 energy : -460.4476558796141035 Iter. 6: Coupled cluster CC2 energy : -460.4476570673228366 Iter. 7: Coupled cluster CC2 energy : -460.4476568402309340 Iter. 8: Coupled cluster CC2 energy : -460.4476567873718977 Iter. 9: Coupled cluster CC2 energy : -460.4476567978683761 Iter. 10: Coupled cluster CC2 energy : -460.4476567994057632 CC2 energy converged to within 0.10D-07 is -460.447656799406 Final 2-norm of the CC vector function: 7.82654084D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0907886517 Total MP2 energy: -460.4464952338 Total CC2 energy: -460.4476567994 +--------------------------------------------+ ! 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: 108415 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.173 Start vector guessed from diagonal ... selected element no.285 Start vector guessed from diagonal ... selected element no.239 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5098231434 13.8729934329 2 0.5182323750 14.1018202668 3 0.5634059981 15.3310570811 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.937833656051907 @@ 1 2 -459.929424424383683 @@ 1 3 -459.884250801285134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6511 % Double Excitation Contribution : 3.3489 % ||T1||/||T2|| : 5.3722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.907255 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.040689 | | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.038917 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.046592 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.038917 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.046592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9122 Printed all single excitations greater than 0.196623 Printed all double excitations greater than 0.036600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5455 % Double Excitation Contribution : 2.4545 % ||T1||/||T2|| : 6.3041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.694141 | | 3 3 | 1 2 | 285 | | -0.694141 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047899 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197530 Printed all double excitations greater than 0.031334 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4928 % Double Excitation Contribution : 2.5072 % ||T1||/||T2|| : 6.2358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | 0.692215 | | 3 3 | 2 2 | 286 | | -0.692215 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.009919 | | 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.008767 | | 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.013019 | | 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | 0.007330 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.007143 | | 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.009935 | | 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.008685 | | 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.010189 | | 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | 0.012115 | | 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | -0.008236 | | 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.010346 | | 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.013077 | | 2 1 2 1 | 7 4 2 5 | 245 176 | 30066 | 0.006944 | | 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | 0.007590 | | 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | 0.008997 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.009919 | | 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.008767 | | 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.013019 | | 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | -0.007330 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.007143 | | 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.009935 | | 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.008685 | | 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | -0.010189 | | 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | -0.012115 | | 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | 0.008236 | | 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.010346 | | 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.013077 | | 3 1 3 1 | 7 4 2 5 | 291 176 | 42371 | -0.006944 | | 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | -0.007590 | | 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | -0.008997 | | 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.023779 | | 2 2 2 2 | 3 1 2 2 | 241 239 | 29159 | 0.007269 | | 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.014454 | | 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.010115 | | 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.024065 | | 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.014473 | | 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.008679 | | 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.018322 | | 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.006730 | | 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.010680 | | 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.017888 | | 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.017888 | | 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.009441 | | 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.009441 | | 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.023779 | | 3 3 3 3 | 3 1 2 2 | 287 285 | 41326 | -0.007269 | | 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.014454 | | 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.010115 | | 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.024065 | | 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.014473 | | 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.008679 | | 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.018322 | | 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.006730 | | 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.010680 | | 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008042 | | 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.025078 | | 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.010237 | | 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.008428 | | 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.006542 | | 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.009431 | | 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.009155 | | 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.010224 | | 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.015725 | | 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.007944 | | 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.009341 | | 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | 0.008227 | | 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.009177 | | 1 2 2 1 | 8 2 2 5 | 166 94 | 61067 | -0.006562 | | 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.027138 | | 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.012467 | | 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.012139 | | 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | 0.016179 | | 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.007499 | | 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.006469 | | 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.008879 | | 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.013348 | | 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | -0.018065 | | 4 1 3 2 | 1 8 2 2 | 213 166 | 70022 | 0.006897 | | 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.018547 | | 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008042 | | 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.025078 | | 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.010237 | | 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.008428 | | 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.027138 | | 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.012467 | | 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.012139 | | 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | -0.016179 | | 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.006542 | | 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.009431 | | 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.009155 | | 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.010224 | | 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.015725 | | 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.007944 | | 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.009341 | | 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | -0.008227 | | 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.009177 | | 1 3 3 1 | 8 2 2 5 | 188 94 | 89926 | 0.006562 | | 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.018547 | | 1 4 3 2 | 8 1 2 2 | 188 127 | 89959 | -0.006897 | | 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.007499 | | 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.006469 | | 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.008879 | | 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.013348 | | 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | 0.018065 | | 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.014338 | | 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.007904 | | 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | -0.007277 | | 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | -0.009207 | | 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.014338 | | 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.007904 | | 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | 0.007277 | | 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | 0.009207 | | 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.012612 | | 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.008850 | | 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.008850 | | 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.012612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197477 Printed all double excitations greater than 0.006334 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.173 Start vector guessed from diagonal ... selected element no.285 Start vector guessed from diagonal ... selected element no.239 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4610289950 12.5452371145 2 0.4856464448 13.2151120004 3 0.5057893244 13.7632276349 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.986627804418788 @@ 1 2 -459.962010354577615 @@ 1 3 -459.941867475028801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2059 % Double Excitation Contribution (+/-): 0.2310 % / 0.5631 % ||T1||/||T2|| : 11.1770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.765403 | | 1 1 | 2 5 | 174 | | 0.299010 | | 1 1 | 3 5 | 175 | | -0.344739 | | 1 1 | 4 5 | 176 | | 0.341485 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.005400 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.009770 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.005065 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.009250 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.014927 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011617 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.008952 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.005553 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.003954 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.004343 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007373 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.004789 | | 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.003583 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.005665 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.004993 | | 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | 0.004020 | | 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.004051 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.006481 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.005620 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.005135 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007266 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.009036 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.008286 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.005957 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.007636 | | 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.003950 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.004785 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.007181 | | 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | 0.004455 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.009336 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.016029 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.003619 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004641 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.006442 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (+) 28811 | -0.003667 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.006307 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004768 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.006397 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.006912 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.014475 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.017183 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.007980 | | 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | -0.003624 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007787 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.008368 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | 0.003974 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.005343 | | 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.003939 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.003767 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.005435 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.004996 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.007936 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.005798 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.003616 | | 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | 0.003598 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.009336 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.016029 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.003619 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004641 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.006442 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (+) 40886 | -0.003667 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.006307 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004768 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.006397 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.006912 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.014475 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.017183 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.007980 | | 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | -0.003624 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007787 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.008368 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | 0.003974 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.005343 | | 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.003939 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.003767 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.005435 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.004996 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.007936 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.005798 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.003616 | | 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | 0.003598 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004297 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.005560 | | 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.004074 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.004589 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.004436 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.003938 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.005307 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.004589 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.004996 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.005307 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.007212 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.007212 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004297 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.004589 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.004996 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.005307 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.005560 | | 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.004074 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.004589 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.004436 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.003938 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.005307 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.007212 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.007212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.003565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3691 % Double Excitation Contribution (+/-): 0.2565 % / 0.3744 % ||T1||/||T2|| : 12.5503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.683253 | | 3 3 | 1 2 | 285 | | 0.683253 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.029478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.199368 Printed all double excitations greater than 0.015886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2026 % Double Excitation Contribution (+/-): 0.2034 % / 0.5940 % ||T1||/||T2|| : 11.1536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.695655 | | 3 3 | 1 2 | 285 | | 0.695655 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.036275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199201 Printed all double excitations greater than 0.017860 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3433647013 9.3434288116 2 0.4335957976 11.7987418407 3 0.4827813025 13.1371475106 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.104292098091435 @@ 2 2 -460.014061001790196 @@ 2 3 -459.964875496947116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8129 % Double Excitation Contribution : 3.1871 % ||T1||/||T2|| : 5.5115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.929526 | | 1 2 | 4 2 | 162 | | 0.235707 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.063246 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.050350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.196787 Printed all double excitations greater than 0.035705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1027 % Double Excitation Contribution : 2.8973 % ||T1||/||T2|| : 5.7892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.236813 | | 1 2 | 2 2 | 160 | | -0.560097 | | 1 2 | 3 2 | 161 | | 0.740281 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.045982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.197081 Printed all double excitations greater than 0.034043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8633 % Double Excitation Contribution : 3.1367 % ||T1||/||T2|| : 5.5570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.777330 | | 1 2 | 3 2 | 161 | | 0.589733 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.046625 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.047965 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.040683 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.056251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196838 Printed all double excitations greater than 0.035422 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3251434296 8.8476027861 2 0.4047936711 11.0149961105 3 0.4745403802 12.9129006085 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.122513369808189 @@ 2 2 -460.042863128291060 @@ 2 3 -459.973116419217263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0962 % Double Excitation Contribution (+/-): 0.2389 % / 0.6649 % ||T1||/||T2|| : 10.4709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.884901 | | 1 2 | 2 2 | 160 | | 0.254913 | | 1 2 | 3 2 | 161 | | -0.213184 | | 1 2 | 4 2 | 162 | | 0.297927 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.027444 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.019499 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.022627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2272 % Double Excitation Contribution (+/-): 0.2041 % / 0.5687 % ||T1||/||T2|| : 11.3311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.360646 | | 1 2 | 2 2 | 160 | | -0.470029 | | 1 2 | 3 2 | 161 | | 0.765504 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004173 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.004641 | | 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.003718 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | 0.004287 | | 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.004014 | | 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | -0.005050 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | 0.003577 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.006113 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005619 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.009643 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.004435 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.005423 | | 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | -0.004087 | | 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.003957 | | 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.005212 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.007342 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.003779 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.009582 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.007639 | | 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.004657 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.006812 | | 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | 0.004016 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.004771 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.006353 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.009464 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.003755 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.005299 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | -0.003648 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005055 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.012575 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.010826 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.005340 | | 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | -0.004132 | | 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.003546 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.005761 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.004769 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.004484 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.012882 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.006623 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006496 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.003965 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.004089 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.007896 | | 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.005185 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.005747 | | 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | 0.004291 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | 0.006244 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | -0.004024 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.005123 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004126 | | 2 2 1 2 | 13 11 5 1 | 105 226 | (-) 50280 | -0.004317 | | 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | 0.003845 | | 2 2 1 2 | 11 12 4 1 | 80 227 | (+) 50478 | -0.003807 | | 2 2 1 2 | 12 13 1 1 | 12 228 | (+) 50633 | -0.003594 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.005704 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.005777 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006773 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.003914 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.005949 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.014729 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.006703 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.007059 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.011497 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.014859 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.006204 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.007149 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.006366 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.006716 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.009134 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.006478 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.005238 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.009297 | | 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | -0.004225 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.007740 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.004388 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.004692 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | 0.006553 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.014213 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004004 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005192 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.007872 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.003965 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006461 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004136 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.007343 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006465 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.012039 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.004383 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.006084 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.005253 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (-) 50326 | -0.003796 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.004123 | | 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.004936 | | 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | -0.004271 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.010622 | | 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.004415 | | 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | -0.003523 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.004626 | | 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004348 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004757 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.004686 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.004719 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006171 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.003725 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.004677 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006461 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004136 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.007343 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006465 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.012039 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.006084 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.003914 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.005949 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | -0.006244 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | -0.004813 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004213 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.004388 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.004383 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | 0.005590 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.003724 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.003965 | | 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.003798 | | 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | -0.003537 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | 0.006113 | | 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.003990 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004118 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.004977 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.003965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.199226 Printed all double excitations greater than 0.003516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0537 % Double Excitation Contribution (+/-): 0.2533 % / 0.6930 % ||T1||/||T2|| : 10.2311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.817677 | | 1 2 | 3 2 | 161 | | 0.542676 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.021421 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.023911 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.028604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019456 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3433647013 9.3434288116 2 0.4335957976 11.7987418407 3 0.4827813025 13.1371475106 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.104292098091378 @@ 3 2 -460.014061001790196 @@ 3 3 -459.964875496947116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8129 % Double Excitation Contribution : 3.1871 % ||T1||/||T2|| : 5.5115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.929526 | | 1 3 | 4 2 | 184 | | 0.235707 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.063246 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.050350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.196787 Printed all double excitations greater than 0.035705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1027 % Double Excitation Contribution : 2.8973 % ||T1||/||T2|| : 5.7892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.236813 | | 1 3 | 2 2 | 182 | | -0.560097 | | 1 3 | 3 2 | 183 | | 0.740281 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.045982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.197081 Printed all double excitations greater than 0.034043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8633 % Double Excitation Contribution : 3.1367 % ||T1||/||T2|| : 5.5570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.777330 | | 1 3 | 3 2 | 183 | | 0.589733 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.046625 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.056251 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.040683 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.047965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196838 Printed all double excitations greater than 0.035422 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3251434296 8.8476027861 2 0.4047936711 11.0149961105 3 0.4745403802 12.9129006085 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.122513369808132 @@ 3 2 -460.042863128291003 @@ 3 3 -459.973116419217206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0962 % Double Excitation Contribution (+/-): 0.2389 % / 0.6649 % ||T1||/||T2|| : 10.4709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.884901 | | 1 3 | 2 2 | 182 | | 0.254913 | | 1 3 | 3 2 | 183 | | -0.213184 | | 1 3 | 4 2 | 184 | | 0.297927 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.027444 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.022627 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.019499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2272 % Double Excitation Contribution (+/-): 0.2041 % / 0.5687 % ||T1||/||T2|| : 11.3311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.360646 | | 1 3 | 2 2 | 182 | | -0.470029 | | 1 3 | 3 2 | 183 | | 0.765504 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004173 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.004641 | | 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.003718 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006461 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004136 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.007343 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006465 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.012039 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.006084 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.003914 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.005949 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | 0.004287 | | 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | -0.005050 | | 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.004014 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | 0.003577 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.006113 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005619 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.009643 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.004435 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.005423 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | -0.004813 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004213 | | 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | -0.004087 | | 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.003957 | | 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.005212 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.014729 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.006703 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.007059 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.009464 | | 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.005299 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005055 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.010622 | | 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.004415 | | 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | -0.003523 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.004626 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.009297 | | 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | -0.004225 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.007740 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.004388 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.004692 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.012575 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.010826 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.005340 | | 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | -0.004132 | | 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.003546 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.005761 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.004769 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.004484 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.006084 | | 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004348 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004757 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | -0.004024 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.005123 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004126 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.004686 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.004719 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006171 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.003725 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.004677 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006773 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.007342 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.003779 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.009582 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.007639 | | 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.004657 | | 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | -0.004291 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.014859 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.007149 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.006716 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.006812 | | 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | 0.004016 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.004771 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.009134 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.006478 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.005238 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.014213 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.007872 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.003965 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.012882 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.006623 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006496 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.003965 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.004089 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.007896 | | 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.005185 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.005747 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006461 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004136 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.007343 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006465 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.012039 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.004383 | | 1 2 3 2 | 32 18 1 2 | 169 256 | (-) 57034 | -0.003796 | | 1 2 3 2 | 35 18 2 2 | 215 256 | (-) 57080 | -0.004317 | | 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | 0.003845 | | 1 2 3 2 | 7 19 1 2 | 144 257 | (+) 57232 | -0.003807 | | 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.004936 | | 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | -0.004271 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.005704 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.003914 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.005949 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.004388 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.004383 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.003965 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.011497 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.006353 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | -0.006553 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | -0.003537 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | 0.006244 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | -0.006113 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.005253 | | 4 1 1 2 | 1 32 4 2 | 34 190 | (+) 96278 | 0.003594 | | 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.003990 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004004 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004118 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | 0.005590 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | 0.006244 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.004977 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.006204 | | 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.003755 | | 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.004123 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.005777 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.006366 | | 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | 0.003648 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005192 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.003724 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.003965 | | 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.003798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.199226 Printed all double excitations greater than 0.003516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0537 % Double Excitation Contribution (+/-): 0.2533 % / 0.6930 % ||T1||/||T2|| : 10.2311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.817677 | | 1 3 | 3 2 | 183 | | 0.542676 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.023911 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.028604 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.021421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019456 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5182323468 14.1018194995 2 0.5217580964 14.1977600262 3 0.5595423825 15.2259227513 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.929424452580065 @@ 4 2 -459.925898702990821 @@ 4 3 -459.888114416929227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0356 % Double Excitation Contribution : 2.9644 % ||T1||/||T2|| : 5.7213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.692328 | | 3 2 | 1 2 | 79 | | 0.692321 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050727 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044819 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044819 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197013 Printed all double excitations greater than 0.034435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1867 % Double Excitation Contribution : 2.8133 % ||T1||/||T2|| : 5.8776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.691984 | | 3 2 | 1 2 | 79 | | 0.691986 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.042283 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.042283 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.042282 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.042282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197167 Printed all double excitations greater than 0.033546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4679 % Double Excitation Contribution : 2.5321 % ||T1||/||T2|| : 6.2042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | -0.690640 | | 3 2 | 2 2 | 80 | | 0.690645 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007612 | | 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007612 | | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010311 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.009399 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010311 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.009399 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.006403 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.009475 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.009232 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.010108 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.027235 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.008020 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.012526 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.027235 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.012526 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.008224 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.012141 | | 1 2 3 1 | 29 2 1 5 | 166 94 | 20905 | -0.006542 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.016099 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.012140 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.016098 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.027235 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.012140 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.012526 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.016099 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.006403 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.009475 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.008223 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.009232 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.010108 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.027235 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.012140 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.008020 | | 3 1 1 2 | 2 30 5 2 | 94 188 | 41795 | 0.006542 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.012526 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.016098 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.006407 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.013307 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007544 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007545 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.006407 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.006407 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.006408 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.013308 | | 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.007545 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.013307 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.013308 | | 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.007545 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.009172 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.006892 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.009918 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.010056 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.007251 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.007484 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.008861 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.009172 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.009763 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.011931 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.012876 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.015897 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010172 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.007469 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.012582 | | 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | 0.006976 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.011221 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.014287 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.007894 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.007251 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.025123 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.008701 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.010121 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.012265 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.012582 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.008484 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008718 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008284 | | 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | 0.006994 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.014288 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.007893 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.007250 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.009172 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.009743 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.008691 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.012823 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.014288 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.007203 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.007893 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.016167 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.008701 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.010550 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.012582 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010530 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008765 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.006589 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.012582 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.006892 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.009917 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.010055 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.007250 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.007484 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.008861 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.009172 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.010121 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.012265 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.012582 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.008484 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.009763 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.011931 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.012877 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010530 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008765 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.006588 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.012582 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.012582 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.011221 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.016167 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.008701 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008718 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008284 | | 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | -0.006976 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.009743 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.008692 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.012824 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.014288 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.007203 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.007893 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.010550 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.012582 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.025123 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.008701 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.015897 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010172 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.007469 | | 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | -0.006994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197452 Printed all double excitations greater than 0.006365 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5057892122 13.7632245831 2 0.5229029765 14.2289137974 3 0.5341279834 14.5343617742 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.941867587182230 @@ 4 2 -459.924753822929745 @@ 4 3 -459.913528815981806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2026 % Double Excitation Contribution (+/-): 0.2034 % / 0.5940 % ||T1||/||T2|| : 11.1537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.695655 | | 3 2 | 1 2 | 79 | | 0.695655 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019597 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199201 Printed all double excitations greater than 0.017860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0849 % Double Excitation Contribution (+/-): 0.2115 % / 0.7035 % ||T1||/||T2|| : 10.4059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.698753 | | 3 2 | 1 2 | 79 | | 0.698754 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024373 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.019132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3716 % Double Excitation Contribution (+/-): 0.1494 % / 0.4791 % ||T1||/||T2|| : 12.5749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.690936 | | 3 2 | 2 2 | 80 | | 0.690925 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003659 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003660 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005062 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004582 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005062 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004582 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.003544 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.003972 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.007638 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004531 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005212 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.012689 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.006083 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.004337 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.004891 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.003463 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.005277 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.007322 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005213 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.012690 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.003463 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.005277 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.006083 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.007322 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.003544 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.003973 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.007638 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.004338 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.004891 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004531 | | 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | 0.003518 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.004973 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003566 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004812 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003565 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.003242 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.004088 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.003242 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.006619 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.003727 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004812 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006837 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.006619 | | 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | -0.003518 | | 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | 0.003250 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.004490 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.003727 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.004973 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.003947 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.003205 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.007007 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | -0.004742 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.005954 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.004765 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.003568 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.003661 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.004027 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004334 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | 0.003353 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (+) 74165 | -0.003273 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.004528 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.004608 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.004517 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.005612 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.003913 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006099 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006149 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.004995 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.003726 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004230 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.012303 | | 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.003534 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.003604 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005617 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004350 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003782 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004336 | | 3 1 2 1 | 15 1 1 5 | 70 173 | (+) 75083 | -0.003210 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | -0.003193 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004086 | | 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.003465 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006478 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003375 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.004685 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.004249 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.006197 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006140 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007054 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.003474 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003920 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.007806 | | 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.003585 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004193 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004127 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005123 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006227 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004779 | | 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | -0.003551 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.003947 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.003205 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.007007 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | -0.004743 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.005955 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.004766 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.003569 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.003662 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.004028 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004334 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | 0.003353 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (+) 88287 | 0.003273 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.004528 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.003604 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005617 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004350 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.004608 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.004518 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.005612 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.003913 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006099 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004779 | | 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | -0.003551 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004230 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006478 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.007805 | | 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.003585 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003782 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004336 | | 3 3 2 3 | 2 8 2 1 | 80 269 | (+) 89205 | -0.003210 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | -0.003193 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004086 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.004685 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.004249 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.006198 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006140 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.007054 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.003474 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003920 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005124 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006227 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.012303 | | 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.003535 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004193 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006149 | | 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004127 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003375 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.004995 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.003726 | | 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.003465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.003171 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -460.4476567994057632 Iter. 1: Coupled cluster CCSD energy : -460.4569677153973544 Iter. 2: Coupled cluster CCSD energy : -460.4613657865366463 Iter. 3: Coupled cluster CCSD energy : -460.4613251956591853 Iter. 4: Coupled cluster CCSD energy : -460.4613007294709064 Iter. 5: Coupled cluster CCSD energy : -460.4613092967296666 Iter. 6: Coupled cluster CCSD energy : -460.4613089373319781 Iter. 7: Coupled cluster CCSD energy : -460.4613087459685516 Iter. 8: Coupled cluster CCSD energy : -460.4613088283704201 Iter. 9: Coupled cluster CCSD energy : -460.4613088154077900 Iter. 10: Coupled cluster CCSD energy : -460.4613088105275551 CCSD energy converged to within 0.10D-07 is -460.461308810528 Final 2-norm of the CC vector function: 2.14371579D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0907886517 Total RSTAR energy: -460.4476567994 Total CCSD energy: -460.4613088105 +--------------------------------------------+ ! 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: 108415 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 0.5063756552 13.7791825088 2 0.5151968530 14.0192195099 3 0.5585129720 15.1979110660 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.954933155305127 @@ 1 2 -459.946111957557264 @@ 1 3 -459.902795838575798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5201 % Double Excitation Contribution : 4.4799 % ||T1||/||T2|| : 4.6176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.897780 | | 1 1 | 4 5 | 176 | | 0.203407 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.046753 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.045009 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.045009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9239 Printed all single excitations greater than 0.195469 Printed all double excitations greater than 0.042331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6986 % Double Excitation Contribution : 3.3014 % ||T1||/||T2|| : 5.4120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.690616 | | 3 3 | 1 2 | 285 | | -0.690616 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.053486 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.053486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196671 Printed all double excitations greater than 0.036340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4676 % Double Excitation Contribution : 3.5324 % ||T1||/||T2|| : 5.2259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | 0.688124 | | 3 3 | 2 2 | 286 | | -0.688124 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.012613 | | 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.010971 | | 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.016640 | | 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | 0.008479 | | 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.010725 | | 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.008935 | | 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.009120 | | 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | 0.012171 | | 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | -0.008794 | | 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.010362 | | 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.014468 | | 2 1 2 1 | 7 4 2 5 | 245 176 | 30066 | 0.007594 | | 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | 0.010010 | | 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | 0.009420 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.012613 | | 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.010971 | | 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.016640 | | 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | -0.008479 | | 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.010725 | | 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.008935 | | 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | -0.009120 | | 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | -0.012171 | | 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | 0.008794 | | 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.010362 | | 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.014468 | | 3 1 3 1 | 7 4 2 5 | 291 176 | 42371 | -0.007594 | | 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | -0.010010 | | 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | -0.009420 | | 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.029224 | | 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.014846 | | 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.009873 | | 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.026733 | | 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.016906 | | 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.010632 | | 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.022510 | | 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.007783 | | 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.011495 | | 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.019767 | | 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.019767 | | 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.009610 | | 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.009610 | | 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.029224 | | 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.014846 | | 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.009873 | | 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.026733 | | 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.016906 | | 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.010632 | | 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.022510 | | 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.007783 | | 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.011495 | | 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008345 | | 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.029845 | | 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.012913 | | 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | 0.008909 | | 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.011081 | | 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.009540 | | 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.009573 | | 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.011731 | | 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.010695 | | 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.014195 | | 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.017240 | | 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.010082 | | 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.011442 | | 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | 0.009988 | | 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.009965 | | 1 2 2 1 | 6 2 2 5 | 164 94 | 60738 | 0.007910 | | 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.031383 | | 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.015931 | | 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.014350 | | 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | 0.019464 | | 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.007970 | | 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.009142 | | 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.007556 | | 1 1 2 2 | 5 3 2 2 | 163 161 | 60642 | -0.007567 | | 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.009883 | | 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.015197 | | 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | -0.021866 | | 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.021854 | | 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008345 | | 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.029845 | | 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.012913 | | 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | -0.008909 | | 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.011081 | | 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.009540 | | 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.031383 | | 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.015931 | | 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.014350 | | 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | -0.019464 | | 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.009573 | | 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.011731 | | 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.010695 | | 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.014195 | | 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.017240 | | 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.010082 | | 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.011442 | | 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | -0.009988 | | 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.009965 | | 1 3 3 1 | 6 2 2 5 | 186 94 | 89553 | -0.007910 | | 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.021854 | | 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.007970 | | 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.009142 | | 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.007556 | | 1 1 3 3 | 5 3 2 2 | 185 183 | 89457 | -0.007567 | | 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.009883 | | 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.015197 | | 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | 0.021866 | | 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.020280 | | 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.011954 | | 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | -0.011278 | | 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | -0.012962 | | 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.020280 | | 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.011954 | | 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | 0.011278 | | 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | 0.012962 | | 3 3 2 2 | 2 1 2 2 | 80 79 | 100469 | -0.008151 | | 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.017139 | | 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | 0.008627 | | 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | -0.008627 | | 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012173 | | 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012173 | | 2 2 3 3 | 2 1 2 2 | 126 125 | 105230 | 0.008151 | | 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.017139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196436 Printed all double excitations greater than 0.007518 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 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 0.4571764028 12.4404027475 2 0.4841757453 13.1750922295 3 0.5036350272 13.7046062272 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.004132407757027 @@ 1 2 -459.977133065264127 @@ 1 3 -459.957673783309986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9564 % Double Excitation Contribution (+/-): 0.2288 % / 0.8148 % ||T1||/||T2|| : 9.7376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.760773 | | 1 1 | 2 5 | 174 | | 0.301594 | | 1 1 | 3 5 | 175 | | -0.349772 | | 1 1 | 4 5 | 176 | | 0.346655 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.005011 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.010343 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.004445 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.010099 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.016817 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.010829 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.011070 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.006524 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.004956 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005235 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007271 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006267 | | 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004631 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.007053 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.006793 | | 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | 0.004831 | | 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.004276 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.008861 | | 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.004738 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.006874 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.005810 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007489 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.010364 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.008496 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.006325 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.009222 | | 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.004613 | | 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004845 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005646 | | 1 1 1 1 | 8 3 5 5 | 180 175 | (-) 16285 | 0.004212 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.008526 | | 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | 0.005013 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.007974 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.016705 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.004447 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004914 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008074 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.007698 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004667 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.007760 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004261 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008698 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.014717 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.017240 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.010920 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007725 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.008784 | | 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | -0.004097 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | 0.004174 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.005280 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.005364 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.005457 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005237 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.008003 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.005812 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.007974 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.016705 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.004447 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004914 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008074 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.007698 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004667 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.007760 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004261 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008698 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.014717 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.017240 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.010920 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007725 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.008784 | | 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | -0.004097 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | 0.004174 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.005280 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.005364 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.005457 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005237 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.008003 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.005812 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004793 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.007581 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.004103 | | 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005074 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.004310 | | 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.005401 | | 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | -0.004161 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005002 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.006521 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.005953 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.005737 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005002 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005237 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.005737 | | 1 1 2 2 | 2 1 2 2 | 160 159 | (-) 60157 | 0.004138 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.010226 | | 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | 0.004889 | | 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | -0.004259 | | 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005043 | | 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.004651 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.010226 | | 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | -0.004259 | | 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | 0.005043 | | 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.004651 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004793 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005002 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005237 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.005737 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.007581 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.004103 | | 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005074 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.004310 | | 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.005401 | | 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | -0.004161 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005002 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.006521 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.005953 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.005737 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.010226 | | 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.004651 | | 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | 0.004259 | | 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | -0.005043 | | 1 1 3 3 | 2 1 2 2 | 182 181 | (-) 88906 | 0.004138 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.010226 | | 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | 0.004889 | | 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | 0.004259 | | 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005043 | | 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.004651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.004086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2332 % Double Excitation Contribution (+/-): 0.2870 % / 0.4798 % ||T1||/||T2|| : 11.3763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.680548 | | 3 3 | 1 2 | 285 | | 0.680548 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.032016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0259 % Double Excitation Contribution (+/-): 0.1857 % / 0.7884 % ||T1||/||T2|| : 10.0825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.693926 | | 3 3 | 1 2 | 285 | | 0.693926 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.039524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199023 Printed all double excitations greater than 0.019740 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 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 0.3420556881 9.3078087505 2 0.4301957414 11.7062216034 3 0.4805676938 13.0769121561 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.119253122411578 @@ 2 2 -460.031113069175603 @@ 2 3 -459.980741116682452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0302 % Double Excitation Contribution : 3.9698 % ||T1||/||T2|| : 4.9183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.919294 | | 1 2 | 4 2 | 162 | | 0.243596 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.065239 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.047880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.195990 Printed all double excitations greater than 0.039849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1152 % Double Excitation Contribution : 3.8848 % ||T1||/||T2|| : 4.9741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.253868 | | 1 2 | 2 2 | 160 | | -0.538531 | | 1 2 | 3 2 | 161 | | 0.743637 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.054989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.196077 Printed all double excitations greater than 0.039420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0318 % Double Excitation Contribution : 3.9682 % ||T1||/||T2|| : 4.9194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.782887 | | 1 2 | 3 2 | 161 | | 0.573626 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.047343 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.051950 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.042842 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.061175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195992 Printed all double excitations greater than 0.039841 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 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 0.3236779843 8.8077259906 2 0.4023415541 10.9482706129 3 0.4726970154 12.8627401017 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.137630826246550 @@ 2 2 -460.058967256402354 @@ 2 3 -459.988611795101065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9357 % Double Excitation Contribution (+/-): 0.2124 % / 0.8519 % ||T1||/||T2|| : 9.6417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.876185 | | 1 2 | 2 2 | 160 | | 0.264456 | | 1 2 | 3 2 | 161 | | -0.223098 | | 1 2 | 4 2 | 162 | | 0.304796 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.029035 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.022058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0472 % Double Excitation Contribution (+/-): 0.1921 % / 0.7608 % ||T1||/||T2|| : 10.1957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.373139 | | 1 2 | 2 2 | 160 | | -0.456231 | | 1 2 | 3 2 | 161 | | 0.767610 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005367 | | 2 1 1 1 | 17 16 3 3 | 63 102 | (-) 22586 | 0.004002 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.005588 | | 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | -0.003969 | | 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.004246 | | 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004326 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | 0.004430 | | 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.004611 | | 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | -0.005065 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.006885 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005078 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.010960 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.006065 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | -0.004078 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006720 | | 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | -0.004589 | | 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.004561 | | 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.006261 | | 2 2 1 2 | 3 4 2 1 | 26 219 | (-) 48640 | 0.003919 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.006839 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.004217 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.009606 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.007781 | | 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.004764 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.008103 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006015 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.005298 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.009176 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.005247 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005120 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.011852 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.009746 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006098 | | 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.004408 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.007877 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.005126 | | 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004648 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.005557 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.015785 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008210 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.007509 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005621 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005311 | | 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | 0.004013 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.007542 | | 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.004105 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006035 | | 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.003911 | | 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | 0.004777 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | 0.007213 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.005982 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004636 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.005934 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.005835 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006880 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.004989 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007813 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.015204 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.006135 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.007956 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.011007 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.015366 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.005624 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.007046 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.006229 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.007348 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.009630 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.007450 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.005674 | | 1 2 2 2 | 42 5 1 1 | 157 220 | (-) 48994 | -0.004115 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.011470 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.010232 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.006353 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005704 | | 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004431 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | 0.005952 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.016110 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.003982 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004634 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.008743 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005621 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006876 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.003955 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.008364 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006171 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.014070 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.005965 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.007529 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.004935 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.004160 | | 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.004938 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.011550 | | 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.004332 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005090 | | 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004563 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004735 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.004556 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.005051 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.005987 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.005644 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006876 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.003955 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.008364 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006171 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.014070 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.007529 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.004989 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.007813 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | -0.007213 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | -0.005552 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004750 | | 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004052 | | 4 3 1 1 | 10 6 4 3 | 43 52 | (-) 76001 | 0.003919 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.006353 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.005965 | | 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004431 | | 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.004408 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | 0.006163 | | 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.003964 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004494 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005621 | | 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.004373 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | 0.006938 | | 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.004198 | | 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | 0.004015 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004655 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.005524 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.003904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8844 % Double Excitation Contribution (+/-): 0.2301 % / 0.8855 % ||T1||/||T2|| : 9.4146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.821347 | | 1 2 | 3 2 | 161 | | 0.533712 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.024774 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.030976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198881 Printed all double excitations greater than 0.021125 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 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 0.3420556881 9.3078087505 2 0.4301957414 11.7062216034 3 0.4805676938 13.0769121561 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.119253122412772 @@ 3 2 -460.031113069176740 @@ 3 3 -459.980741116683703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0302 % Double Excitation Contribution : 3.9698 % ||T1||/||T2|| : 4.9183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.919294 | | 1 3 | 4 2 | 184 | | 0.243596 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.065239 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.047880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.195990 Printed all double excitations greater than 0.039849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1152 % Double Excitation Contribution : 3.8848 % ||T1||/||T2|| : 4.9741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.253868 | | 1 3 | 2 2 | 182 | | -0.538531 | | 1 3 | 3 2 | 183 | | 0.743637 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.054989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.196077 Printed all double excitations greater than 0.039420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0318 % Double Excitation Contribution : 3.9682 % ||T1||/||T2|| : 4.9194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.782887 | | 1 3 | 3 2 | 183 | | 0.573626 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.047343 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.061175 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.042842 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.051950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195992 Printed all double excitations greater than 0.039841 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 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 0.3236779843 8.8077259906 2 0.4023415541 10.9482706129 3 0.4726970154 12.8627401016 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.137630826247516 @@ 3 2 -460.058967256403491 @@ 3 3 -459.988611795102258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9357 % Double Excitation Contribution (+/-): 0.2124 % / 0.8519 % ||T1||/||T2|| : 9.6417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.876185 | | 1 3 | 2 2 | 182 | | 0.264456 | | 1 3 | 3 2 | 183 | | -0.223098 | | 1 3 | 4 2 | 184 | | 0.304796 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.029035 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.022058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0472 % Double Excitation Contribution (+/-): 0.1921 % / 0.7608 % ||T1||/||T2|| : 10.1957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.373139 | | 1 3 | 2 2 | 182 | | -0.456231 | | 1 3 | 3 2 | 183 | | 0.767610 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005367 | | 3 1 1 1 | 17 16 3 3 | 63 102 | (-) 22586 | 0.004002 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.005588 | | 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | -0.003969 | | 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.004246 | | 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004326 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006876 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.003955 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.008364 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006171 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.014070 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.007529 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.004989 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.007813 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | 0.004430 | | 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | -0.005065 | | 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.004611 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.006885 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005078 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.010960 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.006065 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | -0.004078 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006720 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | -0.005552 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004750 | | 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004052 | | 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | -0.004589 | | 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.004561 | | 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.006261 | | 3 2 1 2 | 21 11 4 2 | 90 249 | (-) 55394 | -0.003919 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.015204 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.006135 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.007956 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.009176 | | 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.005247 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005120 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.011550 | | 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.004332 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005090 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.011470 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.010232 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.006353 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005704 | | 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004431 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.011852 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.009746 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006098 | | 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.004408 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.007877 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.005126 | | 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004648 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.005557 | | 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | 0.004013 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.007529 | | 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004563 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004735 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.005982 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004636 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.004556 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.005051 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.005987 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.005644 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006880 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.006839 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.004217 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.009606 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.007781 | | 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.004764 | | 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | -0.004777 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.015366 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.007046 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.007348 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.008103 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006015 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.009630 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.007450 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.005674 | | 1 2 3 2 | 41 12 2 2 | 221 250 | (-) 55748 | -0.004115 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.016110 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.008743 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005621 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.015785 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008210 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.007509 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005621 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005311 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.007542 | | 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.004105 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006035 | | 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.003911 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006876 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.003955 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.008364 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006171 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.014070 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.005965 | | 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.004938 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.005934 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.004989 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007813 | | 4 2 1 1 | 10 6 2 3 | 21 52 | (-) 75979 | 0.003919 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.006353 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.005965 | | 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004431 | | 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.004408 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005621 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.011007 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.005298 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | -0.005952 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | 0.007213 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | -0.006938 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.004935 | | 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.004198 | | 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | 0.004015 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.003982 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004655 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | 0.006163 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | 0.007213 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.005524 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.005624 | | 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.003964 | | 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.004160 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.005835 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.006229 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004634 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004494 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005621 | | 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.004373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.003904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8844 % Double Excitation Contribution (+/-): 0.2301 % / 0.8855 % ||T1||/||T2|| : 9.4146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.821347 | | 1 3 | 3 2 | 183 | | 0.533712 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.024774 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.030976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198881 Printed all double excitations greater than 0.021125 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 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 0.5151967405 14.0192164498 2 0.5186860230 14.1141646571 3 0.5536193110 15.0647477785 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.946112070013498 @@ 4 2 -459.942622787493235 @@ 4 3 -459.907689499497849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0692 % Double Excitation Contribution : 3.9308 % ||T1||/||T2|| : 4.9437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.688364 | | 3 2 | 1 2 | 79 | | 0.688364 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.058165 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.048461 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.048461 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.058165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196030 Printed all double excitations greater than 0.039653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2694 % Double Excitation Contribution : 3.7306 % ||T1||/||T2|| : 5.0799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.688084 | | 3 2 | 1 2 | 79 | | 0.688084 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.045713 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.045713 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.045713 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.045713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196234 Printed all double excitations greater than 0.038630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2769 % Double Excitation Contribution : 3.7231 % ||T1||/||T2|| : 5.0852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | -0.685590 | | 3 2 | 2 2 | 80 | | 0.685589 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009712 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010979 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009712 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010979 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.009169 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.011675 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010847 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.013815 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.032487 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.010141 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016303 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.032487 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016303 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.010203 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.015770 | | 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.007913 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.019614 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.015770 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.019614 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.032487 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.015770 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016303 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.019614 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.009169 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.011675 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.010203 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010847 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.013815 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.032487 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.015770 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.010141 | | 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.007913 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016303 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.019614 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.008495 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | 0.008486 | | 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.008054 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.015294 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.008495 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.008495 | | 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | 0.008486 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | -0.008486 | | 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.008054 | | 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.008054 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.008495 | | 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | 0.008486 | | 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.008054 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.015294 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.015294 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.015294 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012379 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.008020 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.009142 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.011677 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.009894 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.008944 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.012379 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.010702 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.012265 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.014446 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.016783 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010215 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.007735 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.017738 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.012654 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.020691 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012106 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.011677 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.008610 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.032666 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.008178 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.013645 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.014674 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.017738 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012254 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008591 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008902 | | 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | 0.007791 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.020691 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012106 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.011677 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012379 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.012595 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.011401 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.016764 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.020691 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.008383 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012106 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.016809 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.008178 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.010578 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.017738 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.008699 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.017738 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.008610 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.008020 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.009142 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.011677 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.009894 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.008944 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.012379 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.013645 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.014674 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.017738 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012254 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.010702 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.012265 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.014446 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.008699 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.017738 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.017738 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.012654 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.016809 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.008178 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008591 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008902 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.012595 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.011401 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.016764 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.020691 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.008383 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012106 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.010578 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.017738 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.032666 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.008178 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.016783 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010215 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.007735 | | 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | -0.007791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196242 Printed all double excitations greater than 0.007718 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 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 0.5036341735 13.7045829974 2 0.5192345432 14.1290906492 3 0.5299577168 14.4208830475 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.957674636991044 @@ 4 2 -459.942074267362102 @@ 4 3 -459.931351093706382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0258 % Double Excitation Contribution (+/-): 0.1857 % / 0.7885 % ||T1||/||T2|| : 10.0823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.693927 | | 3 2 | 1 2 | 79 | | 0.693927 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.021723 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.021723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199023 Printed all double excitations greater than 0.019740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8407 % Double Excitation Contribution (+/-): 0.1962 % / 0.9631 % ||T1||/||T2|| : 9.2336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.697199 | | 3 2 | 1 2 | 79 | | 0.697199 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.028005 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.028005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1492 % Double Excitation Contribution (+/-): 0.1441 % / 0.7067 % ||T1||/||T2|| : 10.7955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.689310 | | 3 2 | 2 2 | 80 | | 0.689310 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003727 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003727 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005334 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005578 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005334 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005578 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004385 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.004598 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.003695 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008264 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005549 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004911 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016309 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008269 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.004653 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.005635 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.007398 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009356 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004911 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016309 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.007398 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008269 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009356 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004385 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.004598 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.003695 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008264 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.004653 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.005635 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005549 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005430 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004941 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.004067 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.004544 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.004210 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.004526 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.004067 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.004988 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.004544 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.004210 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.004526 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.007923 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004048 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004941 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006511 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.007923 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.004805 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004048 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005430 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.003819 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.006714 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | -0.003979 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.005811 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.004421 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.006030 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.004933 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004588 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006264 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.005358 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.004074 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.006024 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.003821 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007184 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.005964 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005193 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004020 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004397 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.015828 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004695 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006690 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005920 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004201 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004024 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004560 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004664 | | 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004086 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005352 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.006383 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.005813 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.008438 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006254 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010698 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004236 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006057 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008633 | | 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.003858 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004279 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005384 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009044 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004366 | | 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003829 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.003819 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.006714 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | -0.003979 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.005811 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.004421 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.006030 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.004933 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004588 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006264 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004695 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006690 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005920 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004201 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.005358 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.004074 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.006024 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.003821 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007184 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004366 | | 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003829 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004397 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005352 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008633 | | 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.003858 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004024 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004560 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004664 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.006383 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.005813 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008438 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006254 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010698 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004236 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006057 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005384 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009044 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.015828 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004279 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.005964 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005193 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004020 | | 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.003689 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -460.4613088105275551 Iter. 1: Coupled cluster CC3 energy : -460.4717767742784531 Iter. 2: Coupled cluster CC3 energy : -460.4721417578799674 Iter. 3: Coupled cluster CC3 energy : -460.4722979349275533 Iter. 4: Coupled cluster CC3 energy : -460.4723022863332744 Iter. 5: Coupled cluster CC3 energy : -460.4722985107584350 Iter. 6: Coupled cluster CC3 energy : -460.4722987602290800 Iter. 7: Coupled cluster CC3 energy : -460.4722988329055511 Iter. 8: Coupled cluster CC3 energy : -460.4722988159583679 Iter. 9: Coupled cluster CC3 energy : -460.4722988164012918 CC3 energy converged to within 0.10D-07 is -460.472298816401 Final 2-norm of the CC vector function: 1.60432496D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0907886517 Total RSTAR energy: -460.4613088105 Total CC3 energy: -460.4722988164 +--------------------------------------------+ ! 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: 108415 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= 0.558513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5037044138 13.7064943312 2 0.5129659598 13.9585138182 3 0.5574370291 15.1686331723 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.968594402637223 @@ 1 2 -459.959332856623064 @@ 1 3 -459.914861787278994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3779 % Double Excitation Contribution : 5.6221 % ||T1||/||T2|| : 4.0972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.895022 | | 1 1 | 4 5 | 176 | | 0.201053 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.054485 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.047561 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.055568 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.055568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9235 Printed all single excitations greater than 0.194297 Printed all double excitations greater than 0.047422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0565 % Double Excitation Contribution : 3.9435 % ||T1||/||T2|| : 4.9354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.688387 | | 3 3 | 1 2 | 285 | | -0.688387 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060234 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.196017 Printed all double excitations greater than 0.039717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9399 % Double Excitation Contribution : 4.0601 % ||T1||/||T2|| : 4.8611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | 0.686358 | | 3 3 | 2 2 | 286 | | -0.686358 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.013981 | | 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.012186 | | 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.018114 | | 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | 0.008954 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.008976 | | 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.012079 | | 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.009442 | | 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.010981 | | 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | 0.013545 | | 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | -0.009232 | | 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.012031 | | 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.015887 | | 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | 0.010824 | | 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | 0.010140 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.013981 | | 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.012186 | | 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.018114 | | 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | -0.008954 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.008976 | | 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.012079 | | 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.009442 | | 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | -0.010981 | | 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | -0.013545 | | 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | 0.009232 | | 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.012031 | | 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.015887 | | 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | -0.010824 | | 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | -0.010140 | | 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.033173 | | 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.015158 | | 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.010957 | | 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.029012 | | 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.017898 | | 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.010949 | | 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.023213 | | 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.011724 | | 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.023598 | | 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.023598 | | 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.010461 | | 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.010461 | | 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.033173 | | 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.015158 | | 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.010957 | | 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.029012 | | 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.017898 | | 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.010949 | | 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.023213 | | 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.011724 | | 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008380 | | 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.032187 | | 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.013345 | | 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | 0.009274 | | 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.012041 | | 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.010350 | | 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.010410 | | 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.012807 | | 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.011944 | | 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.015275 | | 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.018458 | | 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.010644 | | 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.011794 | | 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | 0.011321 | | 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.011054 | | 1 2 2 1 | 6 2 2 5 | 164 94 | 60738 | 0.008317 | | 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.033969 | | 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.016626 | | 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.015947 | | 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | 0.020213 | | 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.009890 | | 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.011270 | | 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.008696 | | 1 1 2 2 | 5 3 2 2 | 163 161 | 60642 | -0.008774 | | 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.010759 | | 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.016063 | | 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | -0.022870 | | 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.022680 | | 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008380 | | 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.032187 | | 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.013345 | | 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | -0.009274 | | 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.012041 | | 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.010350 | | 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.033969 | | 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.016626 | | 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.015947 | | 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | -0.020213 | | 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.010410 | | 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.012807 | | 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.011944 | | 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.015275 | | 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.018458 | | 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.010644 | | 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.011794 | | 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | -0.011321 | | 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.011054 | | 1 3 3 1 | 6 2 2 5 | 186 94 | 89553 | -0.008317 | | 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.022680 | | 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.009890 | | 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.011270 | | 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.008696 | | 1 1 3 3 | 5 3 2 2 | 185 183 | 89457 | -0.008774 | | 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.010759 | | 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.016063 | | 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | 0.022870 | | 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.021869 | | 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.012520 | | 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | -0.012651 | | 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | -0.013348 | | 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.021869 | | 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.012520 | | 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | 0.012651 | | 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | 0.013348 | | 3 3 2 2 | 2 1 2 2 | 80 79 | 100469 | -0.008246 | | 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.017753 | | 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | 0.009944 | | 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | -0.009944 | | 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012622 | | 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012622 | | 2 2 3 3 | 2 1 2 2 | 126 125 | 105230 | 0.008246 | | 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.017753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195898 Printed all double excitations greater than 0.008060 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= 0.557437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503705 13.706504 2 0.512966 13.958527 3 0.557438 15.168657 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 -459.914860929774250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3779 % Double Excitation Contribution : 5.6221 % ||T1||/||T2|| : 4.0972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.895022 | | 1 1 | 4 5 | 176 | | 0.201053 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.054485 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.047561 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.055568 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.055568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9235 Printed all single excitations greater than 0.194297 Printed all double excitations greater than 0.047422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0565 % Double Excitation Contribution : 3.9435 % ||T1||/||T2|| : 4.9354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.688387 | | 3 3 | 1 2 | 285 | | -0.688387 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060234 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.196017 Printed all double excitations greater than 0.039717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9399 % Double Excitation Contribution : 4.0601 % ||T1||/||T2|| : 4.8611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | 0.686358 | | 3 3 | 2 2 | 286 | | -0.686358 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.013982 | | 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.012186 | | 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.018114 | | 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | 0.008954 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.008976 | | 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.012079 | | 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.009442 | | 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.010981 | | 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | 0.013545 | | 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | -0.009232 | | 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.012031 | | 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.015887 | | 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | 0.010824 | | 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | 0.010140 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.013982 | | 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.012186 | | 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.018114 | | 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | -0.008954 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.008976 | | 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.012079 | | 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.009442 | | 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | -0.010981 | | 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | -0.013545 | | 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | 0.009232 | | 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.012031 | | 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.015887 | | 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | -0.010824 | | 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | -0.010140 | | 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.033173 | | 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | 0.015158 | | 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.010957 | | 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.029012 | | 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.017898 | | 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.010949 | | 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.023213 | | 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.011724 | | 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.023598 | | 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.023598 | | 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.010461 | | 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.010461 | | 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.033173 | | 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | -0.015158 | | 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.010957 | | 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.029012 | | 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.017898 | | 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.010949 | | 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.023213 | | 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.011724 | | 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008380 | | 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.032187 | | 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.013345 | | 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | 0.009274 | | 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.012041 | | 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.010350 | | 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.010410 | | 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.012807 | | 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.011944 | | 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.015275 | | 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.018458 | | 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.010644 | | 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.011794 | | 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | 0.011321 | | 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.011054 | | 1 2 2 1 | 6 2 2 5 | 164 94 | 60738 | 0.008317 | | 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.033969 | | 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.016626 | | 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.015947 | | 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | 0.020213 | | 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.009890 | | 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.011270 | | 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.008696 | | 1 1 2 2 | 5 3 2 2 | 163 161 | 60642 | -0.008774 | | 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.010759 | | 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.016063 | | 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | -0.022870 | | 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.022680 | | 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008380 | | 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.032187 | | 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.013345 | | 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | -0.009274 | | 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.012041 | | 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.010350 | | 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.033969 | | 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.016626 | | 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.015947 | | 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | -0.020213 | | 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.010410 | | 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.012807 | | 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.011944 | | 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.015275 | | 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.018458 | | 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.010644 | | 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.011794 | | 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | -0.011321 | | 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.011054 | | 1 3 3 1 | 6 2 2 5 | 186 94 | 89553 | -0.008317 | | 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.022680 | | 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.009890 | | 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.011270 | | 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.008696 | | 1 1 3 3 | 5 3 2 2 | 185 183 | 89457 | -0.008774 | | 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.010759 | | 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.016063 | | 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | 0.022870 | | 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.021869 | | 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.012520 | | 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | -0.012651 | | 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | -0.013348 | | 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.021869 | | 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.012520 | | 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | 0.012651 | | 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | 0.013348 | | 3 3 2 2 | 2 1 2 2 | 80 79 | 100469 | -0.008246 | | 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.017753 | | 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | 0.009944 | | 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | -0.009944 | | 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012622 | | 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012622 | | 2 2 3 3 | 2 1 2 2 | 126 125 | 105230 | 0.008246 | | 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.017753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195898 Printed all double excitations greater than 0.008060 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= 0.512966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503759 13.707976 2 0.513022 13.960040 Converged root to diff. -0.000056 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.959276768209293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3997 % Double Excitation Contribution : 5.6003 % ||T1||/||T2|| : 4.1056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.895131 | | 1 1 | 4 5 | 176 | | 0.201092 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.054354 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.047460 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.055325 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.055325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9236 Printed all single excitations greater than 0.194319 Printed all double excitations greater than 0.047330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0679 % Double Excitation Contribution : 3.9321 % ||T1||/||T2|| : 4.9428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.688429 | | 3 3 | 1 2 | 285 | | -0.688429 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060101 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196028 Printed all double excitations greater than 0.039659 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.503759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503770 13.708288 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.968528481794010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4033 % Double Excitation Contribution : 5.5967 % ||T1||/||T2|| : 4.1070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.895152 | | 1 1 | 4 5 | 176 | | 0.201087 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.054329 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.047446 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.055292 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.055292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9236 Printed all single excitations greater than 0.194323 Printed all double excitations greater than 0.047315 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 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= 0.503635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4560730589 12.4103792338 2 0.4832939284 13.1510967713 3 0.5019698803 13.6592952740 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.016225757492123 @@ 1 2 -459.989004888029513 @@ 1 3 -459.970328936124190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7135 % Double Excitation Contribution (+/-): 0.2855 % / 1.0010 % ||T1||/||T2|| : 8.7595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.763176 | | 1 1 | 2 5 | 174 | | 0.299450 | | 1 1 | 3 5 | 175 | | -0.346038 | | 1 1 | 4 5 | 176 | | 0.344770 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.005292 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.011801 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.004888 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.011152 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.018690 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011903 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.012282 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.006902 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.005262 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005463 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007678 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006768 | | 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004942 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.007802 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007408 | | 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | 0.005189 | | 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.004646 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.009655 | | 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.005129 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.007523 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.006112 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007997 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.012217 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.009837 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.006823 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.009626 | | 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.004866 | | 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.005018 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.006235 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.009260 | | 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | 0.005312 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.008881 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.018644 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.004576 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004991 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008447 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008327 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005140 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.008448 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.009573 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.018028 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.020925 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.013012 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.008534 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009672 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | 0.004961 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.006137 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004639 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.005903 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006355 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005688 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.008882 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006564 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.008881 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.018644 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.004576 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004991 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008447 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008327 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005140 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.008448 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.009573 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.018028 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.020925 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.013012 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.008534 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009672 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | 0.004961 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.006137 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004639 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.005903 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006355 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005688 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.008882 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006564 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.005055 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.008435 | | 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005391 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.005169 | | 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.006341 | | 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | -0.004832 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005680 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007479 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006396 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.006240 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005680 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005688 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.006240 | | 1 1 2 2 | 2 1 2 2 | 160 159 | (-) 60157 | 0.004697 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.012580 | | 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | 0.005579 | | 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | -0.004709 | | 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005232 | | 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.005479 | | 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | -0.004939 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.012580 | | 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | -0.004709 | | 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | 0.005232 | | 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.005479 | | 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | 0.004939 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.005055 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005680 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005688 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.006240 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.008435 | | 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005391 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.005169 | | 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.006341 | | 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | -0.004832 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005680 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007479 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006396 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.006240 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.012580 | | 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.005479 | | 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | -0.004939 | | 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | 0.004709 | | 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | -0.005232 | | 1 1 3 3 | 2 1 2 2 | 182 181 | (-) 88906 | 0.004697 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.012580 | | 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | 0.005579 | | 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | 0.004709 | | 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005232 | | 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.005479 | | 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | 0.004939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.198709 Printed all double excitations greater than 0.004537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0832 % Double Excitation Contribution (+/-): 0.3628 % / 0.5540 % ||T1||/||T2|| : 10.3958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.680888 | | 3 3 | 1 2 | 285 | | 0.680888 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.038014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.199081 Printed all double excitations greater than 0.019150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8123 % Double Excitation Contribution (+/-): 0.2260 % / 0.9617 % ||T1||/||T2|| : 9.1211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.693886 | | 3 3 | 1 2 | 285 | | 0.693886 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021797 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= 0.501970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456072 12.410351 2 0.483293 13.151084 3 0.501969 13.659280 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.970329513153843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7135 % Double Excitation Contribution (+/-): 0.2855 % / 1.0010 % ||T1||/||T2|| : 8.7595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.763176 | | 1 1 | 2 5 | 174 | | 0.299450 | | 1 1 | 3 5 | 175 | | -0.346038 | | 1 1 | 4 5 | 176 | | 0.344770 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.005292 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.011801 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.004888 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.011152 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.018690 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011903 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.012282 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.006902 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.005262 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005463 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007678 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006768 | | 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004942 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.007802 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007408 | | 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | 0.005189 | | 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.004646 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.009655 | | 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.005129 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.007523 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.006112 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007997 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.012217 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.009837 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.006823 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.009626 | | 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.004866 | | 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.005018 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.006235 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.009260 | | 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | 0.005312 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.008881 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.018644 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.004576 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004991 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008447 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008327 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005140 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.008448 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.009573 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.018028 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.020925 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.013012 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.008534 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009672 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | 0.004961 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.006137 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004639 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.005903 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006355 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005688 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.008882 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006564 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.008881 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.018644 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.004576 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004991 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008447 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008327 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005140 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.008448 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.009573 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.018028 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.020925 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.013012 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.008534 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009672 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | 0.004961 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.006137 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004639 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.005903 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006355 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005688 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.008882 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006564 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.005055 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.008435 | | 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005391 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.005169 | | 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.006341 | | 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | -0.004832 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005680 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007479 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006396 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.006240 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005680 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005688 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.006240 | | 1 1 2 2 | 2 1 2 2 | 160 159 | (-) 60157 | 0.004697 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.012580 | | 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | 0.005579 | | 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | -0.004709 | | 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005232 | | 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.005479 | | 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | -0.004939 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.012580 | | 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | -0.004709 | | 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | 0.005232 | | 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.005479 | | 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | 0.004939 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.005055 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005680 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005688 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.006240 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.008435 | | 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005391 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.005169 | | 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.006341 | | 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | -0.004832 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005680 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007479 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006396 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.006240 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.012580 | | 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.005479 | | 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | -0.004939 | | 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | 0.004709 | | 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | -0.005232 | | 1 1 3 3 | 2 1 2 2 | 182 181 | (-) 88906 | 0.004697 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.012580 | | 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | 0.005579 | | 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | 0.004709 | | 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005232 | | 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.005479 | | 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | 0.004939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.198709 Printed all double excitations greater than 0.004537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0832 % Double Excitation Contribution (+/-): 0.3628 % / 0.5540 % ||T1||/||T2|| : 10.3958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.680888 | | 3 3 | 1 2 | 285 | | 0.680888 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.038014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.199081 Printed all double excitations greater than 0.019150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8123 % Double Excitation Contribution (+/-): 0.2260 % / 0.9617 % ||T1||/||T2|| : 9.1211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.693886 | | 3 3 | 1 2 | 285 | | 0.693886 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021797 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= 0.483293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456088 12.410792 2 0.483288 13.150947 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.989010386120015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7150 % Double Excitation Contribution (+/-): 0.2851 % / 0.9999 % ||T1||/||T2|| : 8.7649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.763205 | | 1 1 | 2 5 | 174 | | 0.299445 | | 1 1 | 3 5 | 175 | | -0.346021 | | 1 1 | 4 5 | 176 | | 0.344760 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.005289 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.011790 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.004885 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.011145 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.018678 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011895 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.012275 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.006901 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.005261 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005462 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007676 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006766 | | 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004941 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.007798 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007405 | | 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | 0.005186 | | 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.004644 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.009652 | | 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.005127 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.007519 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.006110 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007989 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.012206 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.009829 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.006820 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.009623 | | 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.004866 | | 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.005016 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.006231 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.009256 | | 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | 0.005310 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.008873 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.018631 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.004577 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004991 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008446 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008324 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005137 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.008444 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.009569 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.018002 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.020896 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.013000 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.008530 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009668 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | 0.004956 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.006132 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004633 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.005898 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006352 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005685 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.008876 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006559 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.008873 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.018631 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.004577 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004991 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008446 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008324 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005137 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.008444 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.009569 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.018002 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.020896 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.013000 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.008530 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009668 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | 0.004956 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.006132 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004633 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.005898 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006352 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005685 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.008876 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006559 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.005053 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.008430 | | 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005390 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.005165 | | 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.006336 | | 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | -0.004830 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005676 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007473 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006394 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.006236 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005676 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005685 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.006236 | | 1 1 2 2 | 2 1 2 2 | 160 159 | (-) 60157 | 0.004695 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.012570 | | 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | 0.005577 | | 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | -0.004709 | | 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005232 | | 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.005476 | | 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | -0.004936 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.012570 | | 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | -0.004709 | | 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | 0.005232 | | 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.005476 | | 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | 0.004936 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.005053 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005676 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005685 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.006236 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.008430 | | 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005390 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.005165 | | 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.006336 | | 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | -0.004830 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005676 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007473 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006394 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.006236 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.012570 | | 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.005476 | | 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | -0.004936 | | 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | 0.004709 | | 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | -0.005232 | | 1 1 3 3 | 2 1 2 2 | 182 181 | (-) 88906 | 0.004695 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.012570 | | 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | 0.005577 | | 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | 0.004709 | | 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005232 | | 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.005476 | | 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | 0.004936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.004534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0832 % Double Excitation Contribution (+/-): 0.3628 % / 0.5540 % ||T1||/||T2|| : 10.3958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.680887 | | 3 3 | 1 2 | 285 | | 0.680887 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.038014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.199081 Printed all double excitations greater than 0.019150 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456112 12.411448 Converged root to diff. -0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.016186483130298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7174 % Double Excitation Contribution (+/-): 0.2845 % / 0.9981 % ||T1||/||T2|| : 8.7732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.763243 | | 1 1 | 2 5 | 174 | | 0.299435 | | 1 1 | 3 5 | 175 | | -0.346006 | | 1 1 | 4 5 | 176 | | 0.344752 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | 0.005286 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.011775 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.004880 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.011135 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.018661 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.011885 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.012265 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.006899 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.005259 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005461 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.007674 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006762 | | 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004938 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.007791 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007400 | | 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | 0.005183 | | 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.004642 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.009646 | | 1 1 1 1 | 4 4 5 4 | 176 133 | (-) 15533 | -0.005124 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.007514 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.006108 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.007979 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.012189 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.009817 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.006817 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.009619 | | 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.004865 | | 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.005015 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.006226 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.009251 | | 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | 0.005308 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.008863 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.018612 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | 0.004576 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004991 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008445 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008318 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005133 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.008438 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.009562 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.017959 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.020850 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.012980 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.008524 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.009662 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (+) 28615 | 0.004947 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.006123 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004624 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.005892 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006345 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005681 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.008867 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006551 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.008863 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.018612 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | 0.004576 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004991 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008445 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008318 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005133 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.008438 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.009562 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.017959 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.020850 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.012980 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.008524 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.009662 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (+) 40644 | 0.004947 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.006123 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004624 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.005892 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006345 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005681 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.008867 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006551 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.005050 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.008423 | | 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005388 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.005157 | | 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.006328 | | 1 2 2 1 | 4 1 2 5 | 162 93 | (-) 60412 | -0.004825 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005670 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007464 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006390 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.006232 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005670 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005681 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.006232 | | 1 1 2 2 | 2 1 2 2 | 160 159 | (-) 60157 | 0.004689 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.012550 | | 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | 0.005572 | | 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | -0.004708 | | 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005231 | | 1 1 2 2 | 5 3 2 2 | 163 161 | (-) 60642 | 0.005470 | | 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | -0.004931 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.012550 | | 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | -0.004708 | | 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | 0.005231 | | 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | -0.005470 | | 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | 0.004931 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.005050 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005670 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005681 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.006232 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.008423 | | 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005388 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.005157 | | 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.006328 | | 1 3 3 1 | 4 1 2 5 | 184 93 | (-) 89183 | -0.004825 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005670 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007464 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006390 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.006232 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.012550 | | 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | 0.005470 | | 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | -0.004931 | | 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | 0.004708 | | 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | -0.005231 | | 1 1 3 3 | 2 1 2 2 | 182 181 | (-) 88906 | 0.004689 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.012550 | | 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | 0.005572 | | 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | 0.004708 | | 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005231 | | 1 1 3 3 | 5 3 2 2 | 185 183 | (-) 89457 | -0.005470 | | 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | 0.004931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.198713 Printed all double excitations greater than 0.004530 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 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= 0.480568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3394086295 9.2357786210 2 0.4282061239 11.6520813589 3 0.4779014496 13.0043599586 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.132890186918360 @@ 2 2 -460.044092692487311 @@ 2 3 -459.994397366837518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1464 % Double Excitation Contribution : 4.8536 % ||T1||/||T2|| : 4.4276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.914999 | | 1 2 | 4 2 | 162 | | 0.242952 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.075701 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.058659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.195086 Printed all double excitations greater than 0.044062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4106 % Double Excitation Contribution : 4.5894 % ||T1||/||T2|| : 4.5595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.248268 | | 1 2 | 2 2 | 160 | | -0.537010 | | 1 2 | 3 2 | 161 | | 0.742374 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.062452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.195357 Printed all double excitations greater than 0.042846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1563 % Double Excitation Contribution : 4.8437 % ||T1||/||T2|| : 4.4323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.780973 | | 1 2 | 3 2 | 161 | | 0.568726 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.056800 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.058689 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.049286 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.069558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195096 Printed all double excitations greater than 0.044017 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= 0.477901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339410 9.235817 2 0.428208 11.652139 3 0.477903 13.004400 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 -459.994395910968137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1464 % Double Excitation Contribution : 4.8536 % ||T1||/||T2|| : 4.4276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.915002 | | 1 2 | 4 2 | 162 | | 0.242950 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.075702 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.058659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.195086 Printed all double excitations greater than 0.044062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4106 % Double Excitation Contribution : 4.5894 % ||T1||/||T2|| : 4.5595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.248256 | | 1 2 | 2 2 | 160 | | -0.537016 | | 1 2 | 3 2 | 161 | | 0.742372 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.062451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.195357 Printed all double excitations greater than 0.042846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1563 % Double Excitation Contribution : 4.8437 % ||T1||/||T2|| : 4.4323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.780967 | | 1 2 | 3 2 | 161 | | 0.568734 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.056800 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.058689 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.049286 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.069557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195096 Printed all double excitations greater than 0.044017 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= 0.428208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339472 9.237511 2 0.428270 11.653823 Converged root to diff. -0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -460.044028679205780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1654 % Double Excitation Contribution : 4.8346 % ||T1||/||T2|| : 4.4367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.915145 | | 1 2 | 4 2 | 162 | | 0.242877 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.075433 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.058376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.195106 Printed all double excitations greater than 0.043975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4245 % Double Excitation Contribution : 4.5755 % ||T1||/||T2|| : 4.5668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.248225 | | 1 2 | 2 2 | 160 | | -0.537087 | | 1 2 | 3 2 | 161 | | 0.742429 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.062295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.195371 Printed all double excitations greater than 0.042781 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.339472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339578 9.240391 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.339578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339578 9.240389 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.132720740716820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1956 % Double Excitation Contribution : 4.8044 % ||T1||/||T2|| : 4.4513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.915348 | | 1 2 | 4 2 | 162 | | 0.242825 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.075010 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.057929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.195136 Printed all double excitations greater than 0.043838 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 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= 0.472697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3219541238 8.7608173608 2 0.4011721991 10.9164508443 3 0.4705821312 12.8051911735 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.150344692598367 @@ 2 2 -460.071126617292236 @@ 2 3 -460.001716685235692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6884 % Double Excitation Contribution (+/-): 0.2714 % / 1.0402 % ||T1||/||T2|| : 8.6742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.877321 | | 1 2 | 2 2 | 160 | | 0.261581 | | 1 2 | 3 2 | 161 | | -0.219317 | | 1 2 | 4 2 | 162 | | 0.303381 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.034037 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.027033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198684 Printed all double excitations greater than 0.022905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8529 % Double Excitation Contribution (+/-): 0.2393 % / 0.9078 % ||T1||/||T2|| : 9.2831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.366275 | | 1 2 | 2 2 | 160 | | -0.460119 | | 1 2 | 3 2 | 161 | | 0.767421 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005970 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.006225 | | 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | -0.004450 | | 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.004452 | | 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004649 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | 0.004497 | | 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.005244 | | 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | -0.005438 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.007395 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005430 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011793 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.006718 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006918 | | 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | -0.005069 | | 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.004891 | | 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.006654 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.008532 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.004770 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.011598 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.009130 | | 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.005103 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.008947 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006600 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.006608 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.011164 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.006077 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005594 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.014314 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.011554 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006909 | | 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.004968 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.008554 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.005510 | | 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004752 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.005751 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.017903 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008930 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.007947 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005809 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005473 | | 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | 0.004353 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.008780 | | 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.004720 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006848 | | 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | 0.005409 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | 0.008252 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | -0.004382 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.006566 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005050 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006338 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006384 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007474 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005188 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.008074 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.017768 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.007112 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008393 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.013767 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.018749 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.006828 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.008570 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.006801 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.007990 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.011217 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.008508 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006187 | | 1 2 2 2 | 42 5 1 1 | 157 220 | (-) 48994 | -0.004391 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.012720 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.011068 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.006918 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005974 | | 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004659 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | 0.007138 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.018921 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004508 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005015 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009427 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005809 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.007317 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.009073 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006618 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.015125 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.006405 | | 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004399 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.008310 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.005463 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.004610 | | 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.005405 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.013380 | | 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.004792 | | 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | -0.004420 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005447 | | 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004843 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004995 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.004974 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.005491 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006557 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.006081 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.007317 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.009073 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006618 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.015125 | | 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004399 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.008310 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005188 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.008074 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | -0.008252 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | -0.006345 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005141 | | 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004347 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.006918 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.006405 | | 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004659 | | 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.004968 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | 0.006876 | | 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.004447 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004785 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005809 | | 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.004560 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | 0.007811 | | 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.004805 | | 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | 0.004502 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005034 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.006206 | | 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | -0.004290 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198850 Printed all double excitations greater than 0.004284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6104 % Double Excitation Contribution (+/-): 0.2968 % / 1.0928 % ||T1||/||T2|| : 8.4240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.820488 | | 1 2 | 3 2 | 161 | | 0.532867 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.025649 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.029590 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.035767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198606 Printed all double excitations greater than 0.023576 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= 0.470582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321953 8.760780 2 0.401171 10.916430 3 0.470581 12.805151 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 -460.001718174177597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6884 % Double Excitation Contribution (+/-): 0.2714 % / 1.0402 % ||T1||/||T2|| : 8.6742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.877328 | | 1 2 | 2 2 | 160 | | 0.261572 | | 1 2 | 3 2 | 161 | | -0.219305 | | 1 2 | 4 2 | 162 | | 0.303380 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.034037 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.027033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198684 Printed all double excitations greater than 0.022905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8529 % Double Excitation Contribution (+/-): 0.2393 % / 0.9078 % ||T1||/||T2|| : 9.2832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.366258 | | 1 2 | 2 2 | 160 | | -0.460127 | | 1 2 | 3 2 | 161 | | 0.767423 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005970 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.006225 | | 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | -0.004450 | | 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.004452 | | 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004649 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | 0.004497 | | 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.005244 | | 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | -0.005438 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.007395 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005430 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011793 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.006718 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006918 | | 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | -0.005069 | | 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.004890 | | 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.006654 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.008531 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.004770 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.011597 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.009129 | | 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.005103 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.008947 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006601 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.006608 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.011164 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.006077 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005594 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.014314 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.011554 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006909 | | 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.004968 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.008554 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.005510 | | 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004752 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.005751 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.017903 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008930 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.007947 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005809 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005473 | | 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | 0.004353 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.008779 | | 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.004719 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006848 | | 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | 0.005409 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | 0.008252 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | -0.004382 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.006566 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005050 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006339 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006384 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007474 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005189 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.008074 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.017768 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.007112 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008393 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.013767 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.018749 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.006827 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.008570 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.006801 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.007990 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.011217 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.008508 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006187 | | 1 2 2 2 | 42 5 1 1 | 157 220 | (-) 48994 | -0.004391 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.012720 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.011068 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.006918 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005974 | | 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004659 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | 0.007138 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.018921 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004508 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005015 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009427 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005809 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.007317 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.009073 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006618 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.015125 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.006405 | | 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004399 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.008310 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.005463 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.004610 | | 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.005405 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.013381 | | 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.004792 | | 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | -0.004420 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005447 | | 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004843 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004995 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.004974 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.005491 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006557 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.006081 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.007317 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.009073 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006618 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.015125 | | 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004399 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.008310 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005189 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.008074 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | -0.008252 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | -0.006344 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005141 | | 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004347 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.006918 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.006405 | | 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004659 | | 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.004968 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | 0.006875 | | 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.004447 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004785 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005809 | | 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.004560 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | 0.007811 | | 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.004805 | | 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | 0.004502 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005034 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.006205 | | 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | -0.004290 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198850 Printed all double excitations greater than 0.004284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6104 % Double Excitation Contribution (+/-): 0.2968 % / 1.0928 % ||T1||/||T2|| : 8.4240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.820485 | | 1 2 | 3 2 | 161 | | 0.532873 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.025648 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.029590 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.035767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198606 Printed all double excitations greater than 0.023576 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= 0.401171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322024 8.762708 2 0.401235 10.918156 Converged root to diff. -0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -460.071063960236017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6955 % Double Excitation Contribution (+/-): 0.2696 % / 1.0349 % ||T1||/||T2|| : 8.6981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.877424 | | 1 2 | 2 2 | 160 | | 0.261526 | | 1 2 | 3 2 | 161 | | -0.219232 | | 1 2 | 4 2 | 162 | | 0.303310 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.033868 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.026862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198691 Printed all double excitations greater than 0.022843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8584 % Double Excitation Contribution (+/-): 0.2379 % / 0.9037 % ||T1||/||T2|| : 9.3056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.366208 | | 1 2 | 2 2 | 160 | | -0.460172 | | 1 2 | 3 2 | 161 | | 0.767453 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005958 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.006209 | | 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | -0.004443 | | 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.004450 | | 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004643 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | 0.004497 | | 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.005227 | | 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | -0.005426 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.007387 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005422 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011776 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.006705 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006916 | | 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | -0.005054 | | 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.004879 | | 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.006642 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.008463 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.004747 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.011535 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.009087 | | 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | -0.005095 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.008927 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006591 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.006567 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.011104 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.006050 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005587 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.014234 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.011496 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006884 | | 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.004958 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.008539 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.005502 | | 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004751 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.005750 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.017844 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008914 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.007940 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005806 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005471 | | 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | 0.004345 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.008745 | | 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.004703 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006829 | | 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | 0.005393 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | 0.008225 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | -0.004359 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.006551 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005042 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006329 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006371 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007462 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005187 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.008071 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.017662 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.007080 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008381 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.013654 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.018621 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.006786 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.008519 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.006786 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.007975 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.011173 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.008483 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006179 | | 1 2 2 2 | 42 5 1 1 | 157 220 | (-) 48994 | -0.004388 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.012689 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.011054 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.006907 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005971 | | 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004656 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | 0.007100 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.018838 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004496 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005008 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009415 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005806 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.007301 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.009062 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006609 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.015105 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.006399 | | 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004389 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.008294 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.005445 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.004600 | | 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | -0.005395 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.013330 | | 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.004774 | | 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | -0.004409 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005444 | | 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004836 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004991 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.004965 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.005482 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006544 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.006074 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.007301 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.009062 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006609 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.015105 | | 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004389 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.008294 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005187 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.008071 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | -0.008225 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | -0.006325 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005134 | | 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004342 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.006907 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.006399 | | 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004656 | | 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.004958 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | 0.006857 | | 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.004437 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004780 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005806 | | 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.004558 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | 0.007789 | | 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.004789 | | 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | 0.004495 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005027 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.006187 | | 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | -0.004283 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198855 Printed all double excitations greater than 0.004274 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322101 8.764807 Converged root to diff. -0.000077 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.150198088181128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7029 % Double Excitation Contribution (+/-): 0.2678 % / 1.0293 % ||T1||/||T2|| : 8.7231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.877511 | | 1 2 | 2 2 | 160 | | 0.261489 | | 1 2 | 3 2 | 161 | | -0.219142 | | 1 2 | 4 2 | 162 | | 0.303273 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.033695 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.026687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 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: 101465 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= 0.480568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3394086295 9.2357786210 2 0.4282061239 11.6520813589 3 0.4779014496 13.0043599586 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.132890186918246 @@ 3 2 -460.044092692487311 @@ 3 3 -459.994397366837802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1464 % Double Excitation Contribution : 4.8536 % ||T1||/||T2|| : 4.4276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.914999 | | 1 3 | 4 2 | 184 | | 0.242952 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.075701 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.058659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.195086 Printed all double excitations greater than 0.044062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4106 % Double Excitation Contribution : 4.5894 % ||T1||/||T2|| : 4.5595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.248268 | | 1 3 | 2 2 | 182 | | -0.537010 | | 1 3 | 3 2 | 183 | | 0.742374 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.062452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.195357 Printed all double excitations greater than 0.042846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1563 % Double Excitation Contribution : 4.8437 % ||T1||/||T2|| : 4.4323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.780973 | | 1 3 | 3 2 | 183 | | 0.568726 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.056800 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.069558 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.049286 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.058689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195096 Printed all double excitations greater than 0.044017 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= 0.477901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339410 9.235817 2 0.428208 11.652139 3 0.477903 13.004400 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 -459.994395910967853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1464 % Double Excitation Contribution : 4.8536 % ||T1||/||T2|| : 4.4276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.915002 | | 1 3 | 4 2 | 184 | | 0.242950 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.075702 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.058659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.195086 Printed all double excitations greater than 0.044062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4106 % Double Excitation Contribution : 4.5894 % ||T1||/||T2|| : 4.5595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.248256 | | 1 3 | 2 2 | 182 | | -0.537016 | | 1 3 | 3 2 | 183 | | 0.742372 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.062451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.195357 Printed all double excitations greater than 0.042846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1563 % Double Excitation Contribution : 4.8437 % ||T1||/||T2|| : 4.4323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.780967 | | 1 3 | 3 2 | 183 | | 0.568734 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.056800 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.069557 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.049286 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.058689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195096 Printed all double excitations greater than 0.044017 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= 0.428208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339472 9.237511 2 0.428270 11.653823 Converged root to diff. -0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -460.044028679205894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1654 % Double Excitation Contribution : 4.8346 % ||T1||/||T2|| : 4.4367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.915145 | | 1 3 | 4 2 | 184 | | 0.242877 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.075433 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.058376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.195106 Printed all double excitations greater than 0.043975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4245 % Double Excitation Contribution : 4.5755 % ||T1||/||T2|| : 4.5668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.248225 | | 1 3 | 2 2 | 182 | | -0.537087 | | 1 3 | 3 2 | 183 | | 0.742429 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.062295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.195371 Printed all double excitations greater than 0.042781 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.339472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339578 9.240391 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.339578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339578 9.240389 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.132720740716763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1956 % Double Excitation Contribution : 4.8044 % ||T1||/||T2|| : 4.4513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.915348 | | 1 3 | 4 2 | 184 | | 0.242825 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.075010 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.057929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.195136 Printed all double excitations greater than 0.043838 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 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= 0.472697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3219541238 8.7608173608 2 0.4011721991 10.9164508443 3 0.4705821312 12.8051911735 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.150344692598196 @@ 3 2 -460.071126617292180 @@ 3 3 -460.001716685235692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6884 % Double Excitation Contribution (+/-): 0.2714 % / 1.0402 % ||T1||/||T2|| : 8.6742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.877321 | | 1 3 | 2 2 | 182 | | 0.261581 | | 1 3 | 3 2 | 183 | | -0.219317 | | 1 3 | 4 2 | 184 | | 0.303381 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.034037 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.027033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198684 Printed all double excitations greater than 0.022905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8529 % Double Excitation Contribution (+/-): 0.2393 % / 0.9078 % ||T1||/||T2|| : 9.2831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.366275 | | 1 3 | 2 2 | 182 | | -0.460119 | | 1 3 | 3 2 | 183 | | 0.767421 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005970 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.006225 | | 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | -0.004450 | | 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.004452 | | 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004649 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.007317 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.009073 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006618 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.015125 | | 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004399 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.008310 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005188 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.008074 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | 0.004497 | | 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | -0.005438 | | 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.005244 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.007395 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005430 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011793 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.006718 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006918 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | -0.006345 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005141 | | 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004347 | | 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | -0.005069 | | 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.004891 | | 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.006654 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.017768 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.007112 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008393 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.011164 | | 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.006077 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005594 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.013380 | | 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.004792 | | 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | -0.004420 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005447 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.012720 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.011068 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.006918 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005974 | | 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004659 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.014314 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.011554 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006909 | | 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.004968 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.008554 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.005510 | | 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004752 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.005751 | | 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | 0.004353 | | 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004399 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.008310 | | 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004843 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004995 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | -0.004382 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.006566 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005050 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.004974 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.005491 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006557 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.006081 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007474 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.008532 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.004770 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.011598 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.009130 | | 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.005103 | | 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | -0.005409 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.018749 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.008570 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.007990 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.008947 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006600 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.011217 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.008508 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006187 | | 1 2 3 2 | 41 12 2 2 | 221 250 | (-) 55748 | -0.004391 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.018921 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009427 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005809 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.017903 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008930 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.007947 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005809 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005473 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.008780 | | 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.004720 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006848 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.007317 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.009073 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006618 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.015125 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.006405 | | 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.005405 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006338 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005188 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.008074 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.006918 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.006405 | | 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004659 | | 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.004968 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005809 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.013767 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.006608 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | -0.007138 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | 0.008252 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | -0.007811 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.005463 | | 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.004805 | | 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | 0.004502 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004508 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005034 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | 0.006876 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | 0.008252 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.006206 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.006828 | | 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.004447 | | 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.004610 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006384 | | 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | -0.004290 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.006801 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005015 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004785 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005809 | | 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.004560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198850 Printed all double excitations greater than 0.004284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6104 % Double Excitation Contribution (+/-): 0.2968 % / 1.0928 % ||T1||/||T2|| : 8.4240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.820488 | | 1 3 | 3 2 | 183 | | 0.532867 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.029590 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.035767 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.025649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198606 Printed all double excitations greater than 0.023576 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= 0.470582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321953 8.760780 2 0.401171 10.916430 3 0.470581 12.805151 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 -460.001718174177427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6884 % Double Excitation Contribution (+/-): 0.2714 % / 1.0402 % ||T1||/||T2|| : 8.6742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.877328 | | 1 3 | 2 2 | 182 | | 0.261572 | | 1 3 | 3 2 | 183 | | -0.219305 | | 1 3 | 4 2 | 184 | | 0.303380 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.034037 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.027033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198684 Printed all double excitations greater than 0.022905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8529 % Double Excitation Contribution (+/-): 0.2393 % / 0.9078 % ||T1||/||T2|| : 9.2832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.366258 | | 1 3 | 2 2 | 182 | | -0.460127 | | 1 3 | 3 2 | 183 | | 0.767423 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005970 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.006225 | | 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | -0.004450 | | 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.004452 | | 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004649 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.007317 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.009073 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006618 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.015125 | | 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004399 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.008310 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005189 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.008074 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | 0.004497 | | 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | -0.005438 | | 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.005244 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.007395 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005430 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011793 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.006718 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006918 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | -0.006344 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005141 | | 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004347 | | 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | -0.005069 | | 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.004890 | | 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.006654 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.017768 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.007112 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008393 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.011164 | | 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.006077 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005594 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.013381 | | 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.004792 | | 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | -0.004420 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005447 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.012720 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.011068 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.006918 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005974 | | 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004659 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.014314 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.011554 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006909 | | 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.004968 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.008554 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.005510 | | 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004752 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.005751 | | 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | 0.004353 | | 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004399 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.008310 | | 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004843 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004995 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | -0.004382 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.006566 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005050 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.004974 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.005491 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006557 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.006081 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007474 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.008531 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.004770 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.011597 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.009129 | | 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.005103 | | 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | -0.005409 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.018749 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.008570 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.007990 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.008947 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006601 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.011217 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.008508 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006187 | | 1 2 3 2 | 41 12 2 2 | 221 250 | (-) 55748 | -0.004391 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.018921 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009427 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005809 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.017903 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008930 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.007947 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005809 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005473 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.008779 | | 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.004719 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006848 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.007317 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.009073 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006618 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.015125 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.006405 | | 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.005405 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006339 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005189 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.008074 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.006918 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.006405 | | 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004659 | | 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.004968 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005809 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.013767 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.006608 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | -0.007138 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | 0.008252 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | -0.007811 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.005463 | | 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.004805 | | 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | 0.004502 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004508 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005034 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | 0.006875 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | 0.008252 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.006205 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.006827 | | 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.004447 | | 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.004610 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006384 | | 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | -0.004290 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.006801 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005015 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004785 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005809 | | 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.004560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198850 Printed all double excitations greater than 0.004284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6104 % Double Excitation Contribution (+/-): 0.2968 % / 1.0928 % ||T1||/||T2|| : 8.4240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.820485 | | 1 3 | 3 2 | 183 | | 0.532873 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.029590 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.035767 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.025648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198606 Printed all double excitations greater than 0.023576 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= 0.401171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322024 8.762708 2 0.401235 10.918156 Converged root to diff. -0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -460.071063960235961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6955 % Double Excitation Contribution (+/-): 0.2696 % / 1.0349 % ||T1||/||T2|| : 8.6981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.877424 | | 1 3 | 2 2 | 182 | | 0.261526 | | 1 3 | 3 2 | 183 | | -0.219232 | | 1 3 | 4 2 | 184 | | 0.303310 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.033868 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.026862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198691 Printed all double excitations greater than 0.022843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8584 % Double Excitation Contribution (+/-): 0.2379 % / 0.9037 % ||T1||/||T2|| : 9.3056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.366208 | | 1 3 | 2 2 | 182 | | -0.460172 | | 1 3 | 3 2 | 183 | | 0.767453 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005958 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.006209 | | 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | -0.004443 | | 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.004450 | | 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004643 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.007301 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.009062 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006609 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.015105 | | 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004389 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.008294 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005187 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.008071 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | 0.004497 | | 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | -0.005426 | | 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.005227 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.007387 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005422 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011776 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.006705 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006916 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | -0.006325 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005134 | | 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004342 | | 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | -0.005054 | | 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.004879 | | 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.006642 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.017662 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.007080 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008381 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.011104 | | 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.006050 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005587 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.013330 | | 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.004774 | | 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | -0.004409 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005444 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.012689 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.011054 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.006907 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005971 | | 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004656 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.014234 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.011496 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006884 | | 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.004958 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.008539 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.005502 | | 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004751 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.005750 | | 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | 0.004345 | | 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004389 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.008294 | | 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004836 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004991 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | -0.004359 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.006551 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005042 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.004965 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.005482 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006544 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.006074 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007462 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.008463 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.004747 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.011535 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.009087 | | 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | -0.005095 | | 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | -0.005393 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.018621 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.008519 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.007975 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.008927 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006591 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.011173 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.008483 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006179 | | 1 2 3 2 | 41 12 2 2 | 221 250 | (-) 55748 | -0.004388 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.018838 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009415 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005806 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.017844 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008914 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.007940 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005806 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005471 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.008745 | | 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.004703 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006829 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.007301 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.009062 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006609 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.015105 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.006399 | | 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | -0.005395 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006329 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005187 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.008071 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.006907 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.006399 | | 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004656 | | 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.004958 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005806 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.013654 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.006567 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | -0.007100 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | 0.008225 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | -0.007789 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.005445 | | 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.004789 | | 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | 0.004495 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004496 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005027 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | 0.006857 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | 0.008225 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.006187 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.006786 | | 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.004437 | | 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.004600 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006371 | | 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | -0.004283 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.006786 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005008 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004780 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005806 | | 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.004558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198855 Printed all double excitations greater than 0.004274 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322101 8.764807 Converged root to diff. -0.000077 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.150198088181014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7029 % Double Excitation Contribution (+/-): 0.2678 % / 1.0293 % ||T1||/||T2|| : 8.7231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.877511 | | 1 3 | 2 2 | 182 | | 0.261489 | | 1 3 | 3 2 | 183 | | -0.219142 | | 1 3 | 4 2 | 184 | | 0.303273 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.033695 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.026687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 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: 95005 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= 0.553619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5129719351 13.9586764150 2 0.5164968292 14.0545936620 3 0.5525298398 15.0351017570 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.959326881300683 @@ 4 2 -459.955801987224447 @@ 4 3 -459.919768976648129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2711 % Double Excitation Contribution : 4.7289 % ||T1||/||T2|| : 4.4885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.685567 | | 3 2 | 1 2 | 79 | | 0.685567 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063887 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056071 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056071 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195214 Printed all double excitations greater than 0.043492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4487 % Double Excitation Contribution : 4.5513 % ||T1||/||T2|| : 4.5795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.685271 | | 3 2 | 1 2 | 79 | | 0.685271 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053425 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053425 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053425 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195396 Printed all double excitations greater than 0.042668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7253 % Double Excitation Contribution : 4.2747 % ||T1||/||T2|| : 4.7322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | -0.683794 | | 3 2 | 2 2 | 80 | | 0.683794 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010108 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.011227 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010108 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.011227 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.009898 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.012700 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.012094 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.014797 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.034793 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.010695 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016887 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.034793 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016887 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.011474 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.017346 | | 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.008407 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.020406 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.017346 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.020406 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.034793 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.017346 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016887 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.020406 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.009898 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.012700 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.011474 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.012094 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.014797 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.034793 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.017346 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.010695 | | 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.008407 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016887 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.020406 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.008407 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.010002 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | 0.009942 | | 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.009380 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.016434 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | -0.008407 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.008407 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.010002 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.010002 | | 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | 0.009942 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | -0.009942 | | 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.009380 | | 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.009380 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | -0.008407 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.010002 | | 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | 0.009942 | | 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.009380 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.016434 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.016434 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.016434 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012788 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.009804 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.010804 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.012938 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.010724 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009651 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.012788 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.011967 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.013526 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.015747 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.018644 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010707 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018348 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013277 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.022224 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012619 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.012938 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.008380 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.036930 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.009814 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.015039 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.015529 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018348 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012720 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.009106 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009306 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.022224 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012619 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.012938 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012788 | | 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.008372 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.013816 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.012479 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.018052 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.022224 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.008774 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012619 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.020178 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.009814 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.011511 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018348 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.009648 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018348 | | 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.008372 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.008380 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.009804 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.010804 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.012938 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.010724 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009651 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.012788 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.015039 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.015529 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018348 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012720 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.011967 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.013526 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.015747 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.009648 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018348 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018348 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013277 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.020178 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.009814 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.009106 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009306 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.013816 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.012479 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018052 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.022224 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.008774 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012619 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.011511 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018348 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.036930 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.009814 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.018644 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.195679 Printed all double excitations greater than 0.008270 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= 0.552530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512973 13.958699 2 0.516497 14.054611 3 0.552531 15.035125 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 -459.919768119826585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2711 % Double Excitation Contribution : 4.7289 % ||T1||/||T2|| : 4.4885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.685567 | | 3 2 | 1 2 | 79 | | 0.685567 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063887 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056071 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056071 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195214 Printed all double excitations greater than 0.043492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4487 % Double Excitation Contribution : 4.5513 % ||T1||/||T2|| : 4.5795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.685271 | | 3 2 | 1 2 | 79 | | 0.685271 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053425 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053425 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053425 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195396 Printed all double excitations greater than 0.042668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7253 % Double Excitation Contribution : 4.2747 % ||T1||/||T2|| : 4.7322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | -0.683794 | | 3 2 | 2 2 | 80 | | 0.683794 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010108 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.011227 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010108 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.011227 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.009898 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.012700 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.012094 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.014797 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.034793 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.010695 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016887 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.034793 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016887 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.011474 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.017346 | | 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.008407 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.020406 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.017346 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.020406 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.034793 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.017346 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016887 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.020406 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.009898 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.012700 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.011474 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.012094 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.014797 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.034793 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.017346 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.010695 | | 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.008407 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016887 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.020406 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.008406 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.010002 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | 0.009942 | | 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.009380 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.016434 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | -0.008406 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.008406 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.010002 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.010002 | | 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | 0.009942 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | -0.009942 | | 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.009380 | | 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.009380 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | -0.008406 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.010002 | | 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | 0.009942 | | 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.009380 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.016434 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.016434 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.016434 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012788 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.009804 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.010804 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.012938 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.010724 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009651 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.012788 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.011967 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.013526 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.015747 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.018644 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010707 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018348 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013277 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.022224 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012619 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.012938 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.008380 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.036930 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.009814 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.015039 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.015529 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018348 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012720 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.009106 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009306 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.022224 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012619 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.012938 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012788 | | 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.008372 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.013816 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.012479 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.018052 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.022224 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.008774 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012619 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.020178 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.009814 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.011511 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018348 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.009648 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018348 | | 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.008372 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.008380 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.009804 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.010804 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.012938 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.010724 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009651 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.012788 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.015039 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.015529 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018348 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012720 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.011967 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.013526 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.015747 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.009648 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018348 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018348 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013277 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.020178 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.009814 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.009106 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009306 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.013816 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.012479 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018052 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.022224 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.008774 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012619 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.011511 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018348 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.036930 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.009814 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.018644 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.195679 Printed all double excitations greater than 0.008270 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= 0.516497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513017 13.959912 2 0.516535 14.055636 Converged root to diff. -0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.955763670853685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2831 % Double Excitation Contribution : 4.7169 % ||T1||/||T2|| : 4.4945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.685610 | | 3 2 | 1 2 | 79 | | 0.685610 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063787 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055947 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055947 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195226 Printed all double excitations greater than 0.043437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4603 % Double Excitation Contribution : 4.5397 % ||T1||/||T2|| : 4.5856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.685314 | | 3 2 | 1 2 | 79 | | 0.685314 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053306 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053306 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053306 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195408 Printed all double excitations greater than 0.042613 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.513017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513020 13.959984 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 -459.959278817959671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2831 % Double Excitation Contribution : 4.7169 % ||T1||/||T2|| : 4.4945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.685610 | | 3 2 | 1 2 | 79 | | 0.685610 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063787 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055947 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055947 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195226 Printed all double excitations greater than 0.043437 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 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= 0.529958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5019450750 13.6586202878 2 0.5174223926 14.0797795241 3 0.5295996112 14.4111384969 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.970353741412850 @@ 4 2 -459.954876423793110 @@ 4 3 -459.942699205233225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8101 % Double Excitation Contribution (+/-): 0.2264 % / 0.9635 % ||T1||/||T2|| : 9.1125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.693880 | | 3 2 | 1 2 | 79 | | 0.693880 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025644 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021817 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 : 98.5875 % Double Excitation Contribution (+/-): 0.2446 % / 1.1680 % ||T1||/||T2|| : 8.3543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.696342 | | 3 2 | 1 2 | 79 | | 0.696342 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031113 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198582 Printed all double excitations greater than 0.023770 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0126 % Double Excitation Contribution (+/-): 0.1714 % / 0.8161 % ||T1||/||T2|| : 10.0136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.689193 | | 3 2 | 2 2 | 80 | | 0.689193 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005502 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005707 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005502 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005707 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004692 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.005015 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008867 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005754 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005222 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.017494 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008589 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005217 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.006022 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.008175 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009722 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005222 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.017494 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.008175 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008589 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009722 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004692 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.005015 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008867 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005217 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.006022 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005754 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005684 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005219 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.005065 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.005438 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.005044 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.005324 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.005065 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005941 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.005438 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.005044 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.005324 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.008569 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004232 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005219 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.007171 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.008569 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005150 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004232 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005684 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.004579 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.007855 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | -0.004794 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006611 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.005171 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.006710 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005334 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004938 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006492 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.005982 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.004629 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.006625 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.004298 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007823 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006705 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005437 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004171 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004655 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.018024 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005249 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007143 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006165 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004404 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004293 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004819 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004863 | | 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004275 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006504 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.007009 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.006356 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009100 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006704 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011581 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004448 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006349 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.010193 | | 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004398 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004745 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005809 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009380 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004779 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.004579 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.007855 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | -0.004794 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006611 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.005171 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.006710 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005334 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004938 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006492 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005249 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007143 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006165 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004404 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.005982 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.004629 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.006625 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.004298 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007823 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004779 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004655 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006504 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.010193 | | 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004398 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004293 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004819 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004863 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.007009 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.006356 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009100 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006704 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011581 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004448 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006349 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005809 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009380 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.018024 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004745 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006705 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005437 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004171 | | 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.003975 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= 0.529600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.501945 13.658617 2 0.517422 14.079775 3 0.529600 14.411139 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 -459.942699184329229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8101 % Double Excitation Contribution (+/-): 0.2264 % / 0.9635 % ||T1||/||T2|| : 9.1125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.693880 | | 3 2 | 1 2 | 79 | | 0.693880 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025644 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021817 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 : 98.5875 % Double Excitation Contribution (+/-): 0.2446 % / 1.1680 % ||T1||/||T2|| : 8.3543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.696342 | | 3 2 | 1 2 | 79 | | 0.696342 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031113 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198582 Printed all double excitations greater than 0.023770 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0126 % Double Excitation Contribution (+/-): 0.1714 % / 0.8161 % ||T1||/||T2|| : 10.0136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.689193 | | 3 2 | 2 2 | 80 | | 0.689193 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005502 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005707 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005502 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005707 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004692 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.005015 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008867 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005754 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005222 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.017494 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008589 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005217 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.006022 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.008175 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009722 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005222 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.017494 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.008175 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008589 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009722 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004692 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.005015 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008867 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005217 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.006022 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005754 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005684 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005219 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.005065 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.005438 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.005044 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.005324 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.005065 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005941 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.005438 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.005044 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.005324 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.008569 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004232 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005219 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.007171 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.008569 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005150 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004232 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005684 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.004579 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.007855 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | -0.004794 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006611 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.005171 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.006710 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005334 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004938 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006492 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.005982 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.004629 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.006625 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.004298 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007823 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006705 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005437 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004171 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004655 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.018024 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005249 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007143 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006165 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004404 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004293 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004819 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004863 | | 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004275 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006504 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.007009 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.006356 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009100 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006704 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011581 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004448 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006349 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.010193 | | 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004398 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004745 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005809 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009380 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004779 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.004579 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.007855 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | -0.004794 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006611 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.005171 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.006710 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005334 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004938 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006492 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005249 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007143 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006165 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004404 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.005982 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.004629 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.006625 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.004298 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007823 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004779 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004655 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006504 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.010193 | | 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004398 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004293 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004819 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004863 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.007009 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.006356 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009100 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006704 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011581 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004448 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006349 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005809 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009380 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.018024 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004745 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006705 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005437 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004171 | | 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.003975 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= 0.517422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.501941 13.658497 2 0.517437 14.080188 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.954861423267630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8101 % Double Excitation Contribution (+/-): 0.2264 % / 0.9635 % ||T1||/||T2|| : 9.1125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.693880 | | 3 2 | 1 2 | 79 | | 0.693880 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025644 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5888 % Double Excitation Contribution (+/-): 0.2443 % / 1.1670 % ||T1||/||T2|| : 8.3582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.696349 | | 3 2 | 1 2 | 79 | | 0.696349 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031094 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198584 Printed all double excitations greater than 0.023759 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.501941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.501972 13.659348 Converged root to diff. -0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.970327013318183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8122 % Double Excitation Contribution (+/-): 0.2259 % / 0.9618 % ||T1||/||T2|| : 9.1210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.693888 | | 3 2 | 1 2 | 79 | | 0.693888 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025604 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021797 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0907886517 Total MP2 energy: -460.4464952338 Total CC2 energy: -460.4476567994 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5098231 | 13.87299 | 111893.245 | 96.65 | | ^1A1 | 2 | 0.5182324 | 14.10182 | 113738.858 | 97.55 | | ^1A1 | 3 | 0.5634060 | 15.33106 | 123653.323 | 97.49 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4610290 | 12.54524 | 101184.168 | 99.21 | | ^3A1 | 2 | 0.4856464 | 13.21511 | 106587.073 | 99.37 | | ^3A1 | 3 | 0.5057893 | 13.76323 | 111007.924 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3433647 | 9.34343 | 75359.841 | 96.81 | | ^1B1 | 2 | 0.4335958 | 11.79874 | 95163.277 | 97.10 | | ^1B1 | 3 | 0.4827813 | 13.13715 | 105958.247 | 96.86 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3251434 | 8.84760 | 71360.734 | 99.10 | | ^3B1 | 2 | 0.4047937 | 11.01500 | 88841.941 | 99.23 | | ^3B1 | 3 | 0.4745404 | 12.91290 | 104149.574 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3433647 | 9.34343 | 75359.841 | 96.81 | | ^1B2 | 2 | 0.4335958 | 11.79874 | 95163.277 | 97.10 | | ^1B2 | 3 | 0.4827813 | 13.13715 | 105958.247 | 96.86 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3251434 | 8.84760 | 71360.734 | 99.10 | | ^3B2 | 2 | 0.4047937 | 11.01500 | 88841.941 | 99.23 | | ^3B2 | 3 | 0.4745404 | 12.91290 | 104149.574 | 99.05 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5182323 | 14.10182 | 113738.852 | 97.04 | | ^1A2 | 2 | 0.5217581 | 14.19776 | 114512.665 | 97.19 | | ^1A2 | 3 | 0.5595424 | 15.22592 | 122805.357 | 97.47 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5057892 | 13.76322 | 111007.900 | 99.20 | | ^3A2 | 2 | 0.5229030 | 14.22891 | 114763.937 | 99.08 | | ^3A2 | 3 | 0.5341280 | 14.53436 | 117227.541 | 99.37 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9378336561 2 ^1A1 -459.9294244244 3 ^1A1 -459.8842508013 1 ^3A1 -459.9866278044 2 ^3A1 -459.9620103546 3 ^3A1 -459.9418674750 1 ^1B1 -460.1042920981 2 ^1B1 -460.0140610018 3 ^1B1 -459.9648754969 1 ^3B1 -460.1225133698 2 ^3B1 -460.0428631283 3 ^3B1 -459.9731164192 1 ^1B2 -460.1042920981 2 ^1B2 -460.0140610018 3 ^1B2 -459.9648754969 1 ^3B2 -460.1225133698 2 ^3B2 -460.0428631283 3 ^3B2 -459.9731164192 1 ^1A2 -459.9294244526 2 ^1A2 -459.9258987030 3 ^1A2 -459.8881144169 1 ^3A2 -459.9418675872 2 ^3A2 -459.9247538229 3 ^3A2 -459.9135288160 Total SCF energy: -460.0907886517 Total RSTAR energy: -460.4476567994 Total CCSD energy: -460.4613088105 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5063757 | 13.77918 | 111136.609 | 95.52 | | ^1A1 | 2 | 0.5151969 | 14.01922 | 113072.638 | 96.70 | | ^1A1 | 3 | 0.5585130 | 15.19791 | 122579.428 | 96.47 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4571764 | 12.44040 | 100338.622 | 98.96 | | ^3A1 | 2 | 0.4841757 | 13.17509 | 106264.292 | 99.23 | | ^3A1 | 3 | 0.5036350 | 13.70461 | 110535.111 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3420557 | 9.30781 | 75072.545 | 96.03 | | ^1B1 | 2 | 0.4301957 | 11.70622 | 94417.051 | 96.12 | | ^1B1 | 3 | 0.4805677 | 13.07691 | 105472.416 | 96.03 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3236780 | 8.80773 | 71039.106 | 98.94 | | ^3B1 | 2 | 0.4023416 | 10.94827 | 88303.763 | 99.05 | | ^3B1 | 3 | 0.4726970 | 12.86274 | 103745.002 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3420557 | 9.30781 | 75072.545 | 96.03 | | ^1B2 | 2 | 0.4301957 | 11.70622 | 94417.051 | 96.12 | | ^1B2 | 3 | 0.4805677 | 13.07691 | 105472.416 | 96.03 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3236780 | 8.80773 | 71039.106 | 98.94 | | ^3B2 | 2 | 0.4023416 | 10.94827 | 88303.763 | 99.05 | | ^3B2 | 3 | 0.4726970 | 12.86274 | 103745.002 | 98.88 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5151967 | 14.01922 | 113072.614 | 96.07 | | ^1A2 | 2 | 0.5186860 | 14.11416 | 113838.423 | 96.27 | | ^1A2 | 3 | 0.5536193 | 15.06475 | 121505.393 | 96.28 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5036342 | 13.70458 | 110534.924 | 99.03 | | ^3A2 | 2 | 0.5192345 | 14.12909 | 113958.809 | 98.84 | | ^3A2 | 3 | 0.5299577 | 14.42088 | 116312.273 | 99.15 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9549331553 2 ^1A1 -459.9461119576 3 ^1A1 -459.9027958386 1 ^3A1 -460.0041324078 2 ^3A1 -459.9771330653 3 ^3A1 -459.9576737833 1 ^1B1 -460.1192531224 2 ^1B1 -460.0311130692 3 ^1B1 -459.9807411167 1 ^3B1 -460.1376308262 2 ^3B1 -460.0589672564 3 ^3B1 -459.9886117951 1 ^1B2 -460.1192531224 2 ^1B2 -460.0311130692 3 ^1B2 -459.9807411167 1 ^3B2 -460.1376308262 2 ^3B2 -460.0589672564 3 ^3B2 -459.9886117951 1 ^1A2 -459.9461120700 2 ^1A2 -459.9426227875 3 ^1A2 -459.9076894995 1 ^3A2 -459.9576746370 2 ^3A2 -459.9420742674 3 ^3A2 -459.9313510937 Total SCF energy: -460.0907886517 Total RSTAR energy: -460.4613088105 Total CC3 energy: -460.4722988164 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5037703 | 13.70829 | 110564.807 | 94.40 | | ^1A1 | 2 | 0.5130220 | 13.96004 | 112595.324 | 96.07 | | ^1A1 | 3 | 0.5574379 | 15.16866 | 122343.474 | 95.94 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4561123 | 12.41145 | 100105.085 | 98.72 | | ^3A1 | 2 | 0.4832884 | 13.15095 | 106069.549 | 99.08 | | ^3A1 | 3 | 0.5019693 | 13.65928 | 110169.527 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3395781 | 9.24039 | 74528.772 | 95.20 | | ^1B1 | 2 | 0.4282701 | 11.65382 | 93994.430 | 95.42 | | ^1B1 | 3 | 0.4779029 | 13.00440 | 104887.563 | 95.16 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3221007 | 8.76481 | 70692.938 | 98.70 | | ^3B1 | 2 | 0.4012349 | 10.91816 | 88060.871 | 98.86 | | ^3B1 | 3 | 0.4705806 | 12.80515 | 103280.512 | 98.61 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3395781 | 9.24039 | 74528.772 | 95.20 | | ^1B2 | 2 | 0.4282701 | 11.65382 | 93994.430 | 95.42 | | ^1B2 | 3 | 0.4779029 | 13.00440 | 104887.563 | 95.16 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3221007 | 8.76481 | 70692.938 | 98.70 | | ^3B2 | 2 | 0.4012349 | 10.91816 | 88060.871 | 98.86 | | ^3B2 | 3 | 0.4705806 | 12.80515 | 103280.512 | 98.61 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5130200 | 13.95998 | 112594.874 | 95.28 | | ^1A2 | 2 | 0.5165351 | 14.05564 | 113366.360 | 95.46 | | ^1A2 | 3 | 0.5525307 | 15.03513 | 121266.470 | 95.73 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5019718 | 13.65935 | 110170.075 | 98.81 | | ^3A2 | 2 | 0.5174374 | 14.08019 | 113564.380 | 98.59 | | ^3A2 | 3 | 0.5295996 | 14.41114 | 116233.683 | 99.01 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9685284818 2 ^1A1 -459.9592767682 3 ^1A1 -459.9148609298 1 ^3A1 -460.0161864831 2 ^3A1 -459.9890103861 3 ^3A1 -459.9703295132 1 ^1B1 -460.1327207407 2 ^1B1 -460.0440286792 3 ^1B1 -459.9943959110 1 ^3B1 -460.1501980882 2 ^3B1 -460.0710639602 3 ^3B1 -460.0017181742 1 ^1B2 -460.1327207407 2 ^1B2 -460.0440286792 3 ^1B2 -459.9943959110 1 ^3B2 -460.1501980882 2 ^3B2 -460.0710639602 3 ^3B2 -460.0017181742 1 ^1A2 -459.9592788180 2 ^1A2 -459.9557636709 3 ^1A2 -459.9197681198 1 ^3A2 -459.9703270133 2 ^3A2 -459.9548614233 3 ^3A2 -459.9426991843 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 43102.247 32601.110 Date and time (Linux) : Thu Jan 23 04:13:55 2020 Host name : nazare092.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 11 hours 58 minutes 26 seconds Total wall time used in DALTON: 9 hours 3 minutes 22 seconds Date and time (Linux) : Thu Jan 23 04:13:55 2020 Host name : nazare092.cluster