************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 18:38:50 2020 Host name : nazare086.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.700 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.07563587 Isotope 1 1 : 0.00000000 0.00000000 -2.62436413 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 -2.6243641256 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0756358744 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 : 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.999748 0.000000 1.000000 0.000000 IC 1.999748 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 252721.36 MHz ( 8.429877 cm-1) @ Nuclear repulsion energy : 6.296296296296 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 -1.33855426 -3.40226535 -11.34873562 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 2.09 seconds Total CPU time used in HERMIT: 2.45 seconds Total wall time used in HERMIT: 0.64 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 -104.884298 -10.685800 -8.072590 -2.455972 -0.688900 -0.296425 -0.222224 -0.149865 -0.020073 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 18:38:50 2020 Host name : nazare086.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.81 seconds WALL time used in FORMSUP is 0.23 seconds @ 1 -460.023055468 1.45D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.004024 @ MULPOP H 0.11; Cl -0.11; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.092502178 2.72D-01 -6.94D-02 5 2 2 0 Virial theorem: -V/T = 1.999488 @ MULPOP H 0.18; Cl -0.18; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.097550587 8.10D-02 -5.05D-03 5 2 2 0 Virial theorem: -V/T = 2.000740 @ MULPOP H 0.18; Cl -0.18; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.098148034 2.33D-02 -5.97D-04 5 2 2 0 Virial theorem: -V/T = 2.000376 @ MULPOP H 0.19; Cl -0.19; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.098251064 6.23D-03 -1.03D-04 5 2 2 0 Virial theorem: -V/T = 2.000417 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 6 -460.098258947 1.43D-03 -7.88D-06 5 2 2 0 Virial theorem: -V/T = 2.000421 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 7 -460.098259255 3.31D-04 -3.07D-07 5 2 2 0 Virial theorem: -V/T = 2.000424 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 8 -460.098259273 8.30D-05 -1.82D-08 5 2 2 0 Virial theorem: -V/T = 2.000423 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 9 -460.098259274 9.91D-06 -9.78D-10 5 2 2 0 Virial theorem: -V/T = 2.000424 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 10 -460.098259274 9.86D-07 -9.72D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.098259273837 9.86D-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 -104.85490756 -10.57722849 -8.04405252 -1.09249172 -0.59231043 0.07716875 0.24289916 0.25435431 0.38104044 0.51970736 0.67594725 0.93931890 1.01972078 1.10019388 1.47735420 1.48105937 1.50557888 1.51792000 2.13033674 2.24424896 2.25437943 2.44462300 2.57445668 3.11454690 3.53621912 2 B1 -8.04266569 -0.47300223 0.30082580 0.42997718 0.76417248 1.14056319 1.41918175 1.56056114 1.72294837 2.00157273 2.31218853 2.85696138 3.91402598 4.00996441 4.26868491 4.29775550 4.49894098 4.75028946 6.04035191 6.19533356 7.50589957 8.62008083 3 B2 -8.04266569 -0.47300223 0.30082580 0.42997718 0.76417248 1.14056319 1.41918175 1.56056114 1.72294837 2.00157273 2.31218853 2.85696138 3.91402598 4.00996441 4.26868491 4.29775550 4.49894098 4.75028946 6.04035191 6.19533356 7.50589957 8.62008083 4 A2 0.51970736 1.47735420 1.50557888 2.25437943 3.94228015 3.97744970 4.02020285 4.32753750 6.46056046 8.18267416 8.71466046 E(LUMO) : 0.07716875 au (symmetry 1) - E(HOMO) : -0.47300223 au (symmetry 2) ------------------------------------------ gap : 0.55017098 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.421 0.385 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.098259273837 @ Nuclear repulsion: 6.296296296296 @ Electronic energy: -466.394555570133 @ Final gradient norm: 0.000000986210 Date and time (Linux) : Wed Jan 22 18:38:51 2020 Host name : nazare086.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 0.0001 -0.0014 0.2848 0.6432 -0.5120 0.1639 2 H :s 0.0000 -0.0002 0.0003 -0.0102 -0.0217 -0.0454 -0.2459 3 H :s 0.0001 0.0001 0.0013 -0.0846 -0.0762 0.3932 1.9802 4 H :s 0.0000 0.0001 0.0004 -0.0731 -0.1160 -1.7926 -1.2292 5 H :pz -0.0001 -0.0003 -0.0002 0.0010 0.0052 -0.0444 -0.0433 6 H :pz 0.0003 0.0011 0.0006 0.0155 0.0058 0.1837 0.1604 7 H :pz 0.0000 0.0001 0.0003 0.0100 0.0198 -0.1340 -0.2045 10 H :dzz 0.0000 0.0000 -0.0000 0.0011 0.0011 -0.0021 -0.0110 11 H :dxx -0.0000 0.0000 -0.0001 0.0014 -0.0009 -0.0345 -0.1286 12 H :dyy -0.0000 0.0000 -0.0001 0.0014 -0.0009 -0.0345 -0.1286 13 H :dzz 0.0000 0.0001 0.0001 0.0038 0.0024 -0.0408 -0.1520 14 H :fxxz -0.0000 -0.0001 -0.0001 -0.0006 0.0007 -0.0193 -0.0158 15 H :fyyz -0.0000 -0.0001 -0.0001 -0.0006 0.0007 -0.0193 -0.0158 16 H :fzzz -0.0000 -0.0001 -0.0000 -0.0003 0.0010 -0.0181 -0.0212 17 Cl :s 1.0002 -0.0001 -0.0000 0.0001 -0.0002 0.0002 -0.0032 18 Cl :s 0.0024 -1.0036 0.0015 -0.0027 -0.0083 0.0104 -0.0590 19 Cl :s 0.0062 -0.0109 -0.0082 0.9449 -0.2577 0.2643 -0.1898 20 Cl :s 0.0012 0.0095 -0.0007 0.0210 0.0303 -0.1155 1.0279 21 Cl :s -0.0036 -0.0172 0.0007 -0.0387 -0.0173 -0.5300 -0.6756 22 Cl :s -0.0015 0.0009 0.0020 -0.0281 -0.1703 2.2262 -2.1369 23 Cl :pz -0.0027 -0.0052 0.9885 0.0050 0.0156 0.1296 -0.2229 24 Cl :pz -0.0087 -0.0282 -0.0367 -0.0486 -0.7206 0.0178 -0.5849 25 Cl :pz 0.0051 0.0180 0.0234 0.0038 -0.0048 -0.6063 1.1972 26 Cl :pz 0.0052 0.0174 0.0247 -0.0085 -0.0169 0.9656 -2.2977 27 Cl :pz 0.0020 0.0065 0.0077 0.0106 0.0497 -1.0365 0.9897 30 Cl :dzz -0.0006 0.0003 -0.0009 0.0052 0.0221 -0.0227 0.0948 31 Cl :dxx -0.0000 -0.0031 -0.0006 0.0042 0.0150 -0.0312 0.1628 32 Cl :dyy -0.0000 -0.0031 -0.0006 0.0042 0.0150 -0.0312 0.1628 33 Cl :dzz 0.0001 0.0043 0.0053 -0.0001 -0.0104 0.0040 0.0627 34 Cl :dxx -0.0001 0.0012 0.0002 0.0048 0.0079 -0.1984 0.3701 35 Cl :dyy -0.0001 0.0012 0.0002 0.0048 0.0079 -0.1984 0.3701 36 Cl :dzz -0.0001 0.0009 -0.0000 0.0073 0.0373 -0.1460 0.5382 37 Cl :fxxz -0.0002 -0.0010 -0.0016 0.0005 0.0020 -0.0037 0.0129 38 Cl :fyyz -0.0002 -0.0010 -0.0016 0.0005 0.0020 -0.0037 0.0129 40 Cl :fxxz -0.0001 -0.0005 -0.0009 0.0024 0.0059 -0.1298 0.2981 41 Cl :fyyz -0.0001 -0.0005 -0.0009 0.0024 0.0059 -0.1298 0.2981 42 Cl :fzzz -0.0001 -0.0004 -0.0009 0.0001 -0.0010 -0.1440 0.2752 45 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0016 -0.0046 0.0201 47 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0016 -0.0046 0.0201 48 Cl :g500 -0.0000 -0.0001 -0.0005 0.0013 0.0042 -0.0052 0.0252 Orbital 8 9 10 11 12 13 14 1 H :s 0.0718 -0.2481 0.0000 -0.3849 0.3328 -0.9644 -2.1243 2 H :s 0.0560 0.0126 -0.0000 -0.1976 -0.0142 -0.0219 -1.3724 3 H :s -0.6156 0.2153 0.0000 2.2003 1.8340 -3.8781 6.6546 4 H :s 0.7766 3.1336 0.0000 -0.4845 -0.4222 -2.2191 0.2262 5 H :pz -0.0378 0.1800 0.0000 -0.4980 0.0341 -0.4295 0.3110 6 H :pz 0.1317 -0.6133 -0.0000 1.8257 -0.1343 1.5291 -1.1771 7 H :pz -0.2404 0.7803 0.0000 -1.0603 1.2145 -4.2783 1.4268 8 H :dxx 0.0003 0.0050 0.0007 -0.0065 0.0055 -0.0152 -0.0196 9 H :dyy 0.0003 0.0050 -0.0007 -0.0065 0.0055 -0.0152 -0.0196 10 H :dzz 0.0023 -0.0036 -0.0000 -0.0110 -0.0020 0.0139 -0.0361 11 H :dxx 0.0227 0.0079 -0.0049 -0.1088 0.0046 0.0011 -0.5168 12 H :dyy 0.0227 0.0079 0.0049 -0.1088 0.0046 0.0011 -0.5168 13 H :dzz 0.0307 0.0298 -0.0000 -0.1232 0.0917 -0.3351 -0.4997 14 H :fxxz -0.0146 0.0722 0.0008 -0.1784 0.0141 -0.1637 0.1168 15 H :fyyz -0.0146 0.0722 -0.0008 -0.1784 0.0141 -0.1637 0.1168 16 H :fzzz -0.0111 0.0604 0.0000 -0.1923 0.0172 -0.1731 0.1036 17 Cl :s -0.0123 -0.0067 0.0000 -0.0034 0.0293 0.0121 -0.0038 18 Cl :s -0.2066 -0.1168 -0.0000 -0.0623 0.5586 0.2399 -0.0735 19 Cl :s -0.2937 -0.0878 -0.0000 -0.1901 2.0927 0.9752 -0.2107 20 Cl :s 4.1583 2.7790 -0.0000 1.6520 -10.9165 -5.9703 1.5747 21 Cl :s -1.8755 0.3328 0.0000 -1.0780 11.6940 6.2307 -2.3822 22 Cl :s -10.9228 -12.0270 0.0000 -3.3319 14.2256 13.3880 -2.5744 23 Cl :pz 0.3715 -0.7945 -0.0000 -0.4135 -0.3080 0.0985 -0.9556 24 Cl :pz 1.5745 -3.2474 -0.0000 -1.4140 -0.7083 -0.1279 -3.0739 25 Cl :pz -1.9590 3.6900 0.0000 2.1773 2.4327 -1.2887 5.5309 26 Cl :pz 3.6608 -6.1834 0.0000 -4.2026 -4.6804 1.0500 -9.8195 27 Cl :pz -1.1543 3.9506 0.0000 1.4112 0.7715 -2.3968 2.2551 28 Cl :dxx 0.1178 0.0680 -0.0682 0.0871 -0.2905 -0.1430 0.0729 29 Cl :dyy 0.1178 0.0680 0.0682 0.0871 -0.2905 -0.1430 0.0729 30 Cl :dzz 0.1157 0.0846 0.0000 -0.0582 -0.2636 -0.0616 -0.0127 31 Cl :dxx 0.5494 0.3952 -0.0528 0.2177 -1.4588 -0.8098 0.1455 32 Cl :dyy 0.5494 0.3952 0.0528 0.2177 -1.4588 -0.8098 0.1455 33 Cl :dzz 0.5723 0.3429 -0.0000 0.2155 -1.5081 -0.9651 0.3135 34 Cl :dxx 1.8638 1.7270 -0.4865 0.9291 -3.4568 -2.5103 0.3485 35 Cl :dyy 1.8638 1.7270 0.4865 0.9291 -3.4568 -2.5103 0.3485 36 Cl :dzz 2.0049 1.2869 -0.0000 0.0758 -4.2925 -0.2475 0.2475 37 Cl :fxxz -0.0174 0.0234 -0.0003 0.0158 0.0320 -0.0265 0.0475 38 Cl :fyyz -0.0174 0.0234 0.0003 0.0158 0.0320 -0.0265 0.0475 39 Cl :fzzz -0.0097 0.0077 -0.0000 0.0096 0.0210 -0.0061 0.0307 40 Cl :fxxz -0.4763 0.8023 0.0054 0.5138 0.6850 -0.3554 1.3533 41 Cl :fyyz -0.4763 0.8023 -0.0054 0.5138 0.6850 -0.3554 1.3533 42 Cl :fzzz -0.4944 0.8670 0.0000 0.5417 0.7951 -0.6539 1.4519 43 Cl :g500 0.0329 0.0165 0.0084 0.0120 -0.0832 -0.0357 0.0251 44 Cl :g500 0.0658 0.0330 -0.0000 0.0239 -0.1663 -0.0714 0.0503 45 Cl :g500 0.0620 0.0484 0.0070 0.0287 -0.1458 -0.0761 0.0056 46 Cl :g500 0.0329 0.0165 -0.0084 0.0120 -0.0832 -0.0357 0.0251 47 Cl :g500 0.0620 0.0484 -0.0070 0.0287 -0.1458 -0.0761 0.0056 48 Cl :g500 0.0280 0.0295 0.0000 0.0140 -0.0735 -0.0060 -0.0036 Orbital 15 11 H :dxx -0.0159 12 H :dyy 0.0159 28 Cl :dxx 0.4606 29 Cl :dyy -0.4606 31 Cl :dxx -0.8034 32 Cl :dyy 0.8034 34 Cl :dxx -0.5052 35 Cl :dyy 0.5052 40 Cl :fxxz 0.0394 41 Cl :fyyz -0.0394 43 Cl :g500 0.1491 45 Cl :g500 0.1501 46 Cl :g500 -0.1491 47 Cl :g500 -0.1501 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0000 -0.0051 0.0106 -0.4386 0.6940 -0.1080 0.6560 2 H :px 0.0001 0.0061 -0.0384 1.5737 -2.5503 0.4259 -2.4903 3 H :px 0.0001 -0.0224 0.0289 -0.9177 1.8624 -0.2296 0.3227 4 H :dxz 0.0000 -0.0006 -0.0002 -0.0023 -0.0071 0.0004 0.0161 5 H :dxz 0.0000 -0.0035 -0.0053 0.0055 0.0460 0.0082 -0.1210 6 H :fxxx -0.0000 -0.0013 0.0034 -0.1635 0.2584 -0.0397 0.2502 7 H :fxyy -0.0000 -0.0013 0.0034 -0.1635 0.2584 -0.0397 0.2502 8 H :fxzz -0.0000 -0.0017 0.0067 -0.1657 0.2629 -0.0515 0.2617 9 Cl :px 1.0007 0.0075 -1.2367 -0.0397 0.0085 3.3012 0.2188 10 Cl :px -0.0014 -0.9482 -4.7512 -0.1002 -0.0351 10.5969 0.7579 11 Cl :px -0.0024 -0.0263 5.3730 0.1765 -0.1926 -15.9432 -0.8741 12 Cl :px -0.0011 0.0239 -8.5123 -0.2537 0.4902 26.3127 1.1598 13 Cl :px -0.0000 -0.0339 3.2842 0.3746 -0.5605 -4.8456 -0.3339 14 Cl :dxz -0.0029 0.0044 0.0021 0.1283 0.1131 -0.0295 0.7410 15 Cl :dxz 0.0082 -0.0029 -0.0194 -0.0024 0.0658 0.0567 -1.3118 16 Cl :dxz -0.0001 0.0084 -0.0340 0.5193 1.1427 -0.0537 -0.9701 17 Cl :fxxx 0.0003 0.0008 0.0171 0.0027 -0.0061 -0.0668 -0.0041 18 Cl :fxyy 0.0003 0.0008 0.0171 0.0027 -0.0061 -0.0668 -0.0041 19 Cl :fxzz 0.0005 -0.0008 0.0150 -0.0091 0.0111 -0.0677 0.0129 20 Cl :fxxx 0.0002 -0.0031 1.1476 0.0325 -0.0621 -3.6141 -0.1137 21 Cl :fxyy 0.0002 -0.0031 1.1476 0.0325 -0.0621 -3.6141 -0.1137 22 Cl :fxzz 0.0000 -0.0077 1.1500 0.0470 -0.1026 -3.6238 -0.3668 23 Cl :g500 -0.0008 0.0006 0.0031 -0.0004 -0.0149 -0.0086 0.2489 24 Cl :g500 -0.0008 0.0006 0.0031 -0.0004 -0.0149 -0.0086 0.2489 25 Cl :g500 -0.0008 0.0008 0.0031 0.0059 -0.0106 -0.0092 0.2397 Orbital 8 9 10 11 12 1 H :px 0.0000 0.6900 -2.1423 -0.2124 -0.0230 2 H :px -0.0000 -2.6596 8.1651 0.8131 0.0511 3 H :px 0.0000 1.4395 -1.5331 -0.2527 -1.2704 4 H :dxz -0.0000 -0.0022 0.0192 0.0073 0.1549 5 H :dxz -0.0000 0.0827 -0.1220 -0.0348 -1.6206 6 H :fxxx -0.0009 0.2571 -0.8135 -0.0802 -0.0110 7 H :fxyy 0.0027 0.2571 -0.8135 -0.0802 -0.0110 8 H :fxzz 0.0000 0.2861 -0.7953 -0.0796 -0.0126 9 Cl :px -0.0000 -0.1291 -0.2976 0.9921 0.1867 10 Cl :px -0.0000 -0.3677 -1.0797 4.6199 0.6082 11 Cl :px 0.0000 0.3326 1.7340 -11.3704 -0.1250 12 Cl :px 0.0000 -0.0944 -3.3415 30.7975 -0.8149 13 Cl :px 0.0000 -0.2166 0.7041 -2.6822 0.0250 14 Cl :dxz -0.0000 -0.5243 0.1856 0.0334 -0.2795 15 Cl :dxz 0.0000 0.8350 -0.2469 -0.0622 0.4539 16 Cl :dxz 0.0000 1.1286 -0.1130 -0.0919 -1.0135 17 Cl :fxxx 0.0216 -0.0161 0.0048 -0.1844 0.0266 18 Cl :fxyy -0.0649 -0.0161 0.0048 -0.1844 0.0266 19 Cl :fxzz -0.0000 0.0481 0.0516 -0.1787 -0.0717 20 Cl :fxxx -0.2167 0.1613 0.5575 -4.1979 0.0209 21 Cl :fxyy 0.6501 0.1613 0.5575 -4.1979 0.0209 22 Cl :fxzz 0.0000 -0.6371 0.0644 -4.1753 0.8793 23 Cl :g500 0.0007 -0.1684 0.0475 0.0114 -0.0693 24 Cl :g500 -0.0022 -0.1684 0.0475 0.0114 -0.0693 25 Cl :g500 -0.0000 -0.1611 0.0362 0.0097 -0.0458 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0000 -0.0051 0.0106 -0.4386 0.6940 -0.1080 0.6560 2 H :py 0.0001 0.0061 -0.0384 1.5737 -2.5503 0.4259 -2.4903 3 H :py 0.0001 -0.0224 0.0289 -0.9177 1.8624 -0.2296 0.3227 4 H :dyz 0.0000 -0.0006 -0.0002 -0.0023 -0.0071 0.0004 0.0161 5 H :dyz 0.0000 -0.0035 -0.0053 0.0055 0.0460 0.0082 -0.1210 6 H :fxxy -0.0000 -0.0013 0.0034 -0.1635 0.2584 -0.0397 0.2502 7 H :fyyy -0.0000 -0.0013 0.0034 -0.1635 0.2584 -0.0397 0.2502 8 H :fyzz -0.0000 -0.0017 0.0067 -0.1657 0.2629 -0.0515 0.2617 9 Cl :py 1.0007 0.0075 -1.2367 -0.0397 0.0085 3.3012 0.2188 10 Cl :py -0.0014 -0.9482 -4.7512 -0.1002 -0.0351 10.5969 0.7579 11 Cl :py -0.0024 -0.0263 5.3730 0.1765 -0.1926 -15.9432 -0.8741 12 Cl :py -0.0011 0.0239 -8.5123 -0.2537 0.4902 26.3127 1.1598 13 Cl :py -0.0000 -0.0339 3.2842 0.3746 -0.5605 -4.8456 -0.3339 14 Cl :dyz -0.0029 0.0044 0.0021 0.1283 0.1131 -0.0295 0.7410 15 Cl :dyz 0.0082 -0.0029 -0.0194 -0.0024 0.0658 0.0567 -1.3118 16 Cl :dyz -0.0001 0.0084 -0.0340 0.5193 1.1427 -0.0537 -0.9701 17 Cl :fxxy 0.0003 0.0008 0.0171 0.0027 -0.0061 -0.0668 -0.0041 18 Cl :fyyy 0.0003 0.0008 0.0171 0.0027 -0.0061 -0.0668 -0.0041 19 Cl :fyzz 0.0005 -0.0008 0.0150 -0.0091 0.0111 -0.0677 0.0129 20 Cl :fxxy 0.0002 -0.0031 1.1476 0.0325 -0.0621 -3.6141 -0.1137 21 Cl :fyyy 0.0002 -0.0031 1.1476 0.0325 -0.0621 -3.6141 -0.1137 22 Cl :fyzz 0.0000 -0.0077 1.1500 0.0470 -0.1026 -3.6238 -0.3668 23 Cl :g500 -0.0008 0.0006 0.0031 -0.0004 -0.0149 -0.0086 0.2489 24 Cl :g500 -0.0008 0.0006 0.0031 -0.0004 -0.0149 -0.0086 0.2489 25 Cl :g500 -0.0008 0.0008 0.0031 0.0059 -0.0106 -0.0092 0.2397 Orbital 8 9 10 11 12 1 H :py 0.0000 0.6900 -2.1423 -0.2124 -0.0230 2 H :py -0.0000 -2.6596 8.1651 0.8131 0.0511 3 H :py 0.0000 1.4395 -1.5331 -0.2527 -1.2704 4 H :dyz -0.0000 -0.0022 0.0192 0.0073 0.1549 5 H :dyz 0.0000 0.0827 -0.1220 -0.0348 -1.6206 6 H :fxxy 0.0027 0.2571 -0.8135 -0.0802 -0.0110 7 H :fyyy -0.0009 0.2571 -0.8135 -0.0802 -0.0110 8 H :fyzz 0.0000 0.2861 -0.7953 -0.0796 -0.0126 9 Cl :py -0.0000 -0.1291 -0.2976 0.9921 0.1867 10 Cl :py -0.0000 -0.3677 -1.0797 4.6199 0.6082 11 Cl :py 0.0000 0.3326 1.7340 -11.3704 -0.1250 12 Cl :py 0.0000 -0.0944 -3.3415 30.7975 -0.8149 13 Cl :py 0.0000 -0.2166 0.7041 -2.6822 0.0250 14 Cl :dyz -0.0000 -0.5243 0.1856 0.0334 -0.2795 15 Cl :dyz 0.0000 0.8350 -0.2469 -0.0622 0.4539 16 Cl :dyz 0.0000 1.1286 -0.1130 -0.0919 -1.0135 17 Cl :fxxy -0.0649 -0.0161 0.0048 -0.1844 0.0266 18 Cl :fyyy 0.0216 -0.0161 0.0048 -0.1844 0.0266 19 Cl :fyzz -0.0000 0.0481 0.0516 -0.1787 -0.0717 20 Cl :fxxy 0.6501 0.1613 0.5575 -4.1979 0.0209 21 Cl :fyyy -0.2167 0.1613 0.5575 -4.1979 0.0209 22 Cl :fyzz 0.0000 -0.6371 0.0644 -4.1753 0.8793 23 Cl :g500 -0.0022 -0.1684 0.0475 0.0114 -0.0693 24 Cl :g500 0.0007 -0.1684 0.0475 0.0114 -0.0693 25 Cl :g500 -0.0000 -0.1611 0.0362 0.0097 -0.0458 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy -0.0013 -0.0063 0.0358 -0.1384 -0.0000 0.0322 -0.0113 2 H :dxy 0.0099 0.0319 -0.2423 1.1063 0.0000 -0.2322 0.1402 3 H :fxyz -0.0016 -0.0076 0.0101 -0.0075 0.0000 0.1507 -0.0540 4 Cl :dxy 0.1364 -0.9212 -0.0820 0.0306 0.0000 -0.2137 -0.3187 5 Cl :dxy 0.1056 1.6068 0.1592 -0.0625 -0.0000 -1.2025 -2.1578 6 Cl :dxy 0.9730 1.0105 0.1535 -0.2585 0.0000 -0.2616 -0.5604 7 Cl :fxyz 0.0006 0.0121 -0.0941 -0.0323 0.0000 -0.2536 0.1787 8 Cl :fxyz -0.0108 -0.0788 0.9594 0.5563 -0.0000 0.0853 -0.0576 9 Cl :g500 -0.0168 -0.2981 -0.0294 0.0084 -0.2887 0.1213 0.4268 10 Cl :g500 -0.0168 -0.2981 -0.0294 0.0084 0.2887 0.1213 0.4268 11 Cl :g500 -0.0141 -0.3002 -0.0318 0.0599 0.0000 0.7341 0.0563 Orbital 8 9 10 1 H :dxy 0.0051 0.0863 -1.2401 2 H :dxy -0.2070 0.1460 0.6973 3 H :fxyz 0.0074 1.0319 0.1289 4 Cl :dxy 0.0118 0.1001 -0.1969 5 Cl :dxy 0.0316 -0.1318 0.6898 6 Cl :dxy 0.0567 -0.0217 -0.1096 7 Cl :fxyz 1.2369 0.0008 -0.0525 8 Cl :fxyz -0.7501 0.2153 0.1623 9 Cl :g500 -0.0380 0.0418 -0.0575 10 Cl :g500 -0.0380 0.0418 -0.0575 11 Cl :g500 0.1713 -0.2635 -0.1313 Total CPU time used in SIRIUS : 1.49 seconds Total wall time used in SIRIUS : 0.40 seconds Date and time (Linux) : Wed Jan 22 18:38:51 2020 Host name : nazare086.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8549 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5772 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0441 Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0427 Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0427 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster MP2 energy : -460.3242292368624931 Iter. 1: Coupled cluster CC2 energy : -460.3241980449195125 Iter. 2: Coupled cluster CC2 energy : -460.3249488019249611 Iter. 3: Coupled cluster CC2 energy : -460.3250409063868460 Iter. 4: Coupled cluster CC2 energy : -460.3250338941265341 Iter. 5: Coupled cluster CC2 energy : -460.3250330866559921 Iter. 6: Coupled cluster CC2 energy : -460.3250333256007707 Iter. 7: Coupled cluster CC2 energy : -460.3250332446640414 Iter. 8: Coupled cluster CC2 energy : -460.3250332414245349 CC2 energy converged to within 0.10D-07 is -460.325033241425 Final 2-norm of the CC vector function: 1.36518758D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0982592738 Total MP2 energy: -460.3242292369 Total CC2 energy: -460.3250332414 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 44 Start vector guessed from diagonal ... selected element no. 87 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4181599918 11.3787121991 2 0.5071046257 13.7990188054 3 0.5480813046 14.9140509566 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.906873249589239 @@ 1 2 -459.817928615695564 @@ 1 3 -459.776951936869295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9290 % Double Excitation Contribution : 3.0710 % ||T1||/||T2|| : 5.6181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.925079 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 45 1 | 991 | 0.035389 | | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.045375 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.043499 | | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | 0.036428 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.036428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9293 Printed all single excitations greater than 0.196905 Printed all double excitations greater than 0.035048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2487 % Double Excitation Contribution : 2.7513 % ||T1||/||T2|| : 5.9453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.681932 | | 3 3 | 1 1 | 110 | | -0.681932 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.047223 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.047223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.197230 Printed all double excitations greater than 0.033174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3863 % Double Excitation Contribution : 3.6137 % ||T1||/||T2|| : 5.1646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.242881 | | 1 1 | 2 2 | 45 | | 0.470128 | | 1 1 | 3 2 | 46 | | 0.422117 | | 2 2 | 1 1 | 87 | | 0.453823 | | 2 2 | 2 1 | 88 | | -0.200211 | | 3 3 | 1 1 | 110 | | 0.453823 | | 3 3 | 2 1 | 111 | | -0.200211 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.043105 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.043105 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.051269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196353 Printed all double excitations greater than 0.038019 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 44 Start vector guessed from diagonal ... selected element no. 87 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3058786300 8.3233809220 2 0.4729592992 12.8698772066 3 0.4931497555 13.4192874693 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.019154611446481 @@ 1 2 -459.852073942211518 @@ 1 3 -459.831883485947742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4105 % Double Excitation Contribution (+/-): 0.1638 % / 0.4257 % ||T1||/||T2|| : 12.9858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.881284 | | 1 1 | 2 2 | 45 | | -0.358322 | | 1 1 | 4 2 | 47 | | 0.260384 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.017669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.015356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2586 % Double Excitation Contribution (+/-): 0.2875 % / 0.4538 % ||T1||/||T2|| : 11.5709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.659908 | | 2 2 | 2 1 | 88 | | -0.203942 | | 3 3 | 1 1 | 110 | | 0.659908 | | 3 3 | 2 1 | 111 | | -0.203942 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1056 % Double Excitation Contribution (+/-): 0.2406 % / 0.6538 % ||T1||/||T2|| : 10.5264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.671089 | | 3 3 | 1 1 | 110 | | 0.671089 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.034980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018915 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2536767698 6.9028960482 2 0.4274199095 11.6306873756 3 0.4719619787 12.8427387349 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.071356471622437 @@ 2 2 -459.897613331953323 @@ 2 3 -459.853071262723574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2301 % Double Excitation Contribution : 3.7699 % ||T1||/||T2|| : 5.0523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.927777 | | 1 2 | 2 1 | 48 | | -0.238897 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.074279 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | 0.039935 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.048062 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.039069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.196194 Printed all double excitations greater than 0.038832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2644 % Double Excitation Contribution : 3.7356 % ||T1||/||T2|| : 5.0764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.229420 | | 1 2 | 2 1 | 48 | | 0.859468 | | 1 2 | 3 1 | 49 | | 0.385332 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.044254 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.055325 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.065419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.196229 Printed all double excitations greater than 0.038655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5584 % Double Excitation Contribution : 3.4416 % ||T1||/||T2|| : 5.2968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.376996 | | 1 2 | 3 1 | 49 | | 0.897629 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.069236 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.051673 | | 1 1 2 1 | 36 21 1 2 | 82 64 | 6382 | -0.037144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196528 Printed all double excitations greater than 0.037103 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2317858461 6.3072137129 2 0.4084324977 11.1140136190 3 0.4628882785 12.5958307937 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.093247395315530 @@ 2 2 -459.916600743716572 @@ 2 3 -459.862144962883576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0118 % Double Excitation Contribution (+/-): 0.2227 % / 0.7655 % ||T1||/||T2|| : 10.0099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.921188 | | 1 2 | 2 1 | 48 | | -0.287607 | | 1 2 | 4 1 | 50 | | 0.221352 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.031051 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.025055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9482 % Double Excitation Contribution (+/-): 0.3027 % / 0.7491 % ||T1||/||T2|| : 9.6992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.260442 | | 1 2 | 2 1 | 48 | | 0.830090 | | 1 2 | 3 1 | 49 | | 0.442656 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.020864 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.025285 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.025185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198945 Printed all double excitations greater than 0.020512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8968 % Double Excitation Contribution (+/-): 0.3151 % / 0.7882 % ||T1||/||T2|| : 9.4681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.423242 | | 1 2 | 3 1 | 49 | | 0.882259 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.027924 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.025167 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.021275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021007 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2536767698 6.9028960482 2 0.4274199095 11.6306873756 3 0.4719619787 12.8427387349 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.071356471622437 @@ 3 2 -459.897613331953323 @@ 3 3 -459.853071262723574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2301 % Double Excitation Contribution : 3.7699 % ||T1||/||T2|| : 5.0523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.927777 | | 1 3 | 2 1 | 59 | | -0.238897 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.039069 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.048062 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.074279 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | 0.039935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.196194 Printed all double excitations greater than 0.038832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2644 % Double Excitation Contribution : 3.7356 % ||T1||/||T2|| : 5.0764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.229420 | | 1 3 | 2 1 | 59 | | 0.859468 | | 1 3 | 3 1 | 60 | | 0.385332 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.044254 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.055325 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.065419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.196229 Printed all double excitations greater than 0.038655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5584 % Double Excitation Contribution : 3.4416 % ||T1||/||T2|| : 5.2968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.376996 | | 1 3 | 3 1 | 60 | | 0.897629 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 36 2 2 | 34 79 | 7834 | -0.037144 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.051673 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.069236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196528 Printed all double excitations greater than 0.037103 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2317858461 6.3072137129 2 0.4084324977 11.1140136190 3 0.4628882785 12.5958307937 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.093247395315586 @@ 3 2 -459.916600743716629 @@ 3 3 -459.862144962883576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0118 % Double Excitation Contribution (+/-): 0.2227 % / 0.7655 % ||T1||/||T2|| : 10.0099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.921188 | | 1 3 | 2 1 | 59 | | -0.287607 | | 1 3 | 4 1 | 61 | | 0.221352 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.025055 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.031051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9482 % Double Excitation Contribution (+/-): 0.3027 % / 0.7491 % ||T1||/||T2|| : 9.6992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.260442 | | 1 3 | 2 1 | 59 | | 0.830090 | | 1 3 | 3 1 | 60 | | 0.442656 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.020864 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.025285 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.025185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198945 Printed all double excitations greater than 0.020512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8968 % Double Excitation Contribution (+/-): 0.3151 % / 0.7882 % ||T1||/||T2|| : 9.4681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.423242 | | 1 3 | 3 1 | 60 | | 0.882259 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.021275 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.025167 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.027924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021007 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5071045307 13.7990162194 2 0.5097625080 13.8713434602 3 0.5507084900 14.9855403093 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.817928710727529 @@ 4 2 -459.815270733453588 @@ 4 3 -459.774324751416486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7553 % Double Excitation Contribution : 3.2447 % ||T1||/||T2|| : 5.4607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.680200 | | 3 2 | 1 1 | 23 | | 0.680198 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.043897 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050310 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.043897 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.196729 Printed all double excitations greater than 0.036026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9065 % Double Excitation Contribution : 3.0935 % ||T1||/||T2|| : 5.5970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.673790 | | 3 2 | 1 1 | 23 | | 0.673792 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.041230 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.041230 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.041230 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.041230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.196882 Printed all double excitations greater than 0.035176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0794 % Double Excitation Contribution : 2.9206 % ||T1||/||T2|| : 5.7654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.669635 | | 3 2 | 2 1 | 24 | | -0.669649 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.008448 | | 3 2 1 1 | 2 1 2 1 | 25 1 | 25 | -0.007403 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | -0.008448 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010284 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.008653 | | 3 2 1 1 | 1 2 1 2 | 1 25 | 2401 | 0.007403 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010283 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.008653 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.009538 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.011990 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.027959 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.011248 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.012017 | | 4 2 2 1 | 9 2 1 2 | 55 25 | 2455 | 0.006841 | | 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | 0.007913 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.027959 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.012017 | | 1 2 3 1 | 1 2 1 2 | 58 25 | 2458 | -0.014817 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.014817 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.027958 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.012017 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.014817 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.009538 | | 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | -0.007913 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.011990 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.027958 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.011247 | | 3 1 1 2 | 2 20 2 1 | 25 66 | 6525 | -0.006840 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.012017 | | 3 1 1 2 | 2 23 2 1 | 25 69 | 6825 | -0.014816 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.013603 | | 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.010250 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.013602 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.013602 | | 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.010250 | | 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.010250 | | 4 1 2 2 | 5 23 1 1 | 51 69 | 6851 | 0.007198 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.007198 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.007198 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.013602 | | 1 1 3 2 | 1 16 1 1 | 58 62 | 6158 | -0.007198 | | 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.010250 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.014668 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.007495 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.011774 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.024512 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.012524 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.012619 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.007396 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.020552 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.009761 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.012580 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.020425 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | -0.012512 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.010794 | | 4 1 1 1 | 3 6 2 2 | 14 49 | 13278 | 0.007875 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.011933 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.007315 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.008471 | | 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | 0.008785 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.011662 | | 4 1 1 1 | 1 13 1 2 | 1 56 | 13741 | 0.008475 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.014668 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.007496 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.008421 | | 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | 0.008002 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.012401 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.017002 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.008871 | | 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | -0.009370 | | 3 1 2 1 | 9 3 1 2 | 31 46 | 13091 | -0.008422 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.011662 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.008422 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.011774 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.007644 | | 2 1 3 1 | 2 2 1 2 | 47 45 | 13039 | -0.007702 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.007857 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.014669 | | 2 1 3 1 | 6 2 1 2 | 51 45 | 13043 | -0.007384 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.007496 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.029730 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.009761 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014740 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.011662 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.007756 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.011662 | | 2 1 3 1 | 23 12 1 2 | 68 55 | 13740 | -0.007084 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.009190 | | 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | -0.008001 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.012401 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.007644 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.008871 | | 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | 0.009369 | | 4 2 1 2 | 7 5 1 1 | 7 91 | 16127 | -0.008421 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.009189 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.011774 | | 3 2 2 2 | 1 4 1 1 | 23 90 | 16075 | 0.007702 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.007856 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.014668 | | 3 2 2 2 | 5 4 1 1 | 27 90 | 16079 | 0.007384 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.007496 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.020552 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.009761 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.012579 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.011662 | | 3 2 2 2 | 13 7 1 1 | 35 93 | 16291 | -0.007874 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.011933 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.008470 | | 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | -0.008785 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.011662 | | 3 2 2 2 | 22 14 1 1 | 44 100 | 16776 | 0.007083 | | 3 2 2 2 | 23 14 1 1 | 45 100 | 16777 | -0.008475 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.011774 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.024511 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.012525 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.012619 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.017003 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.029729 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.009761 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014739 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.011661 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.007396 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.020425 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | 0.012512 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.010793 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.007755 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.007314 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.011662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.197058 Printed all double excitations greater than 0.006836 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4931491943 13.4192721990 2 0.5110907382 13.9074864427 3 0.5281300350 14.3711492955 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.831884047120923 @@ 4 2 -459.813942503247176 @@ 4 3 -459.796903206413788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1056 % Double Excitation Contribution (+/-): 0.2406 % / 0.6538 % ||T1||/||T2|| : 10.5263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.671089 | | 3 2 | 1 1 | 23 | | 0.671090 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.019051 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.019052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9714 % Double Excitation Contribution (+/-): 0.2543 % / 0.7743 % ||T1||/||T2|| : 9.8092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.683083 | | 3 2 | 1 1 | 23 | | -0.683082 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.024179 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2154 % Double Excitation Contribution (+/-): 0.2038 % / 0.5808 % ||T1||/||T2|| : 11.2452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.662953 | | 3 2 | 2 1 | 24 | | 0.662946 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004048 | | 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.004027 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.004048 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004989 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.004179 | | 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.004027 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004990 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.004179 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004218 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.008461 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.005022 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | -0.004156 | | 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | -0.004751 | | 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.004012 | | 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | -0.003645 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005749 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.012970 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.005814 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.006723 | | 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | 0.003645 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005750 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.012971 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.005814 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.006722 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | 0.004156 | | 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.004011 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004218 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.008461 | | 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | 0.004752 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.005021 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004511 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.007141 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.003655 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.006510 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.007141 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.004120 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.003654 | | 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.005042 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.005623 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.005042 | | 4 1 2 2 | 2 23 1 1 | 48 69 | (+) 6848 | 0.004317 | | 4 1 2 2 | 5 23 1 1 | 51 69 | (-) 6851 | -0.003570 | | 4 1 2 2 | 6 23 1 1 | 52 69 | (+) 6852 | -0.003621 | | 1 1 3 2 | 1 1 1 1 | 58 47 | (-) 4658 | 0.004716 | | 1 1 3 2 | 1 16 1 1 | 58 62 | (-) 6158 | 0.003569 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004511 | | 1 1 3 2 | 33 23 1 1 | 90 69 | (-) 6890 | 0.004716 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.005476 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.012695 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.011205 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.007150 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.005734 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.006018 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.009873 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.003979 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.003734 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.004165 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006057 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.005514 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.009284 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (+) 13213 | 0.003870 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.005694 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.004912 | | 4 1 1 1 | 3 6 2 2 | 14 49 | (-) 13278 | 0.003879 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.004457 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003575 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.003665 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.003980 | | 4 1 1 1 | 7 10 1 2 | 7 53 | (-) 13543 | 0.003744 | | 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | 0.004108 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.004346 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.007380 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.005896 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.007612 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.007925 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | -0.003601 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004304 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.004483 | | 3 1 2 1 | 9 3 1 2 | 31 46 | (-) 13091 | -0.004121 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.005741 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.006142 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.003676 | | 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.003695 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.003710 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006257 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.007192 | | 2 1 3 1 | 6 2 1 2 | 51 45 | (-) 13043 | -0.003557 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.003697 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.014031 | | 2 1 3 1 | 19 3 1 2 | 64 46 | (-) 13124 | 0.003741 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006580 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004152 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.004346 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.005895 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.003676 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | -0.003601 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004305 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.004483 | | 4 2 1 2 | 7 5 1 1 | 7 91 | (-) 16127 | 0.004121 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.005471 | | 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.003695 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.003710 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006258 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.007193 | | 3 2 2 2 | 5 4 1 1 | 27 90 | (-) 16079 | -0.003557 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.003697 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.007380 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.009873 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.003979 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006058 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.005741 | | 3 2 2 2 | 13 7 1 1 | 35 93 | (-) 16291 | 0.003879 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.003732 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.004455 | | 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.004165 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.003981 | | 3 2 2 2 | 6 11 1 1 | 28 97 | (-) 16556 | 0.003744 | | 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | 0.004109 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.006134 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.012698 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.011208 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.007149 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.005735 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.006018 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.007613 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.007924 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.014031 | | 2 2 3 2 | 18 5 1 1 | 63 91 | (-) 16183 | 0.003741 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006580 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004152 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.005511 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.009279 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (+) 16249 | 0.003867 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.005692 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.004911 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003576 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.003665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.199214 Printed all double excitations greater than 0.003543 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -460.3250332414245349 Iter. 1: Coupled cluster CCSD energy : -460.3381716724557009 Iter. 2: Coupled cluster CCSD energy : -460.3432036389366999 Iter. 3: Coupled cluster CCSD energy : -460.3432455836190798 Iter. 4: Coupled cluster CCSD energy : -460.3432444032586659 Iter. 5: Coupled cluster CCSD energy : -460.3432484613132942 Iter. 6: Coupled cluster CCSD energy : -460.3432480821981585 Iter. 7: Coupled cluster CCSD energy : -460.3432484697606242 Iter. 8: Coupled cluster CCSD energy : -460.3432485278764830 Iter. 9: Coupled cluster CCSD energy : -460.3432484798961468 Iter. 10: Coupled cluster CCSD energy : -460.3432484588002467 Iter. 11: Coupled cluster CCSD energy : -460.3432484571541750 CCSD energy converged to within 0.10D-07 is -460.343248457154 Final 2-norm of the CC vector function: 1.91593331D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0982592738 Total RSTAR energy: -460.3250332414 Total CCSD energy: -460.3432484572 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4152848785 11.3004763852 2 0.5037241427 13.7070311821 3 0.5459105223 14.8549809674 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.927963578662684 @@ 1 2 -459.839524314482617 @@ 1 3 -459.797337934825180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3808 % Double Excitation Contribution : 4.6192 % ||T1||/||T2|| : 4.5441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.911678 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.063976 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.052460 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | 0.048000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9167 Printed all single excitations greater than 0.195326 Printed all double excitations greater than 0.042985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1961 % Double Excitation Contribution : 3.8039 % ||T1||/||T2|| : 5.0288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.676686 | | 3 3 | 1 1 | 110 | | -0.676686 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.052203 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.052203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.196159 Printed all double excitations greater than 0.039007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1121 % Double Excitation Contribution : 4.8879 % ||T1||/||T2|| : 4.4112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.240594 | | 1 1 | 2 2 | 45 | | 0.499673 | | 1 1 | 3 2 | 46 | | 0.443966 | | 2 2 | 1 1 | 87 | | 0.416676 | | 2 2 | 2 1 | 88 | | -0.206898 | | 3 3 | 1 1 | 110 | | 0.416676 | | 3 3 | 2 1 | 111 | | -0.206898 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | 947 | -0.012443 | | 1 1 1 1 | 2 1 2 1 | 45 1 | 991 | 0.016236 | | 1 1 1 1 | 4 1 2 1 | 47 1 | 1082 | -0.013145 | | 1 1 1 1 | 2 2 2 1 | 45 2 | 992 | 0.031560 | | 1 1 1 1 | 3 2 2 1 | 46 2 | 1037 | 0.016010 | | 1 1 1 1 | 6 2 2 1 | 49 2 | 1178 | -0.014091 | | 1 1 1 1 | 2 3 2 1 | 45 3 | 993 | 0.025995 | | 1 1 1 1 | 3 3 2 1 | 46 3 | 1038 | 0.015795 | | 1 1 1 1 | 2 6 2 1 | 45 6 | 996 | -0.012638 | | 1 1 1 1 | 3 6 2 1 | 46 6 | 1041 | -0.009188 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.035996 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.030504 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | 0.016677 | | 1 1 1 1 | 7 1 2 2 | 50 44 | 1269 | -0.009613 | | 1 1 1 1 | 8 1 2 2 | 51 44 | 1319 | -0.012365 | | 1 1 1 1 | 9 1 2 2 | 52 44 | 1370 | -0.020540 | | 1 1 1 1 | 11 1 2 2 | 54 44 | 1475 | -0.014060 | | 1 1 1 1 | 3 2 2 2 | 46 45 | 1080 | 0.012064 | | 1 1 1 1 | 4 2 2 2 | 47 45 | 1126 | 0.015127 | | 1 1 1 1 | 6 2 2 2 | 49 45 | 1221 | -0.011319 | | 1 1 1 1 | 3 3 2 2 | 46 46 | 1081 | -0.013683 | | 1 1 1 1 | 6 3 2 2 | 49 46 | 1222 | -0.009138 | | 1 1 1 1 | 9 3 2 2 | 52 46 | 1372 | -0.013398 | | 1 1 1 1 | 6 4 2 2 | 49 47 | 1223 | 0.014793 | | 2 1 2 1 | 1 1 1 1 | 87 1 | 3742 | 0.010252 | | 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | 0.023798 | | 2 1 2 1 | 3 2 1 1 | 89 2 | 3918 | 0.009964 | | 2 1 2 1 | 5 2 1 1 | 91 2 | 4097 | 0.012066 | | 2 1 2 1 | 2 3 1 1 | 88 3 | 3831 | 0.016075 | | 2 1 2 1 | 5 3 1 1 | 91 3 | 4098 | 0.011540 | | 2 1 2 1 | 1 4 1 1 | 87 4 | 3745 | 0.009833 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.041861 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.020397 | | 2 1 2 1 | 1 2 1 2 | 87 45 | 3786 | 0.018973 | | 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | -0.013472 | | 2 1 2 1 | 4 2 1 2 | 90 45 | 4050 | 0.010959 | | 2 1 2 1 | 7 2 1 2 | 93 45 | 4323 | 0.009098 | | 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.013471 | | 2 1 2 1 | 4 3 1 2 | 90 46 | 4051 | 0.013151 | | 2 1 2 1 | 1 4 1 2 | 87 47 | 3788 | 0.016013 | | 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | -0.014701 | | 3 1 3 1 | 1 1 1 1 | 110 1 | 5996 | 0.010252 | | 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | 0.023798 | | 3 1 3 1 | 3 2 1 1 | 112 2 | 6218 | 0.009964 | | 3 1 3 1 | 5 2 1 1 | 114 2 | 6443 | 0.012066 | | 3 1 3 1 | 2 3 1 1 | 111 3 | 6108 | 0.016075 | | 3 1 3 1 | 5 3 1 1 | 114 3 | 6444 | 0.011540 | | 3 1 3 1 | 1 4 1 1 | 110 4 | 5999 | 0.009833 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.041861 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.020397 | | 3 1 3 1 | 1 2 1 2 | 110 45 | 6040 | 0.018973 | | 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | -0.013472 | | 3 1 3 1 | 4 2 1 2 | 113 45 | 6373 | 0.010959 | | 3 1 3 1 | 7 2 1 2 | 116 45 | 6715 | 0.009098 | | 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | 0.013471 | | 3 1 3 1 | 4 3 1 2 | 113 46 | 6374 | 0.013151 | | 3 1 3 1 | 1 4 1 2 | 110 47 | 6042 | 0.016013 | | 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.014701 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.031091 | | 2 2 2 2 | 4 1 1 1 | 90 87 | 4092 | 0.010744 | | 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | -0.010613 | | 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | 0.009260 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.043572 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.031091 | | 3 3 3 3 | 4 1 1 1 | 113 110 | 6438 | 0.010744 | | 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.010613 | | 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.009260 | | 2 2 1 1 | 2 1 2 1 | 25 1 | 9079 | 0.014721 | | 2 2 1 1 | 2 1 2 2 | 25 24 | 9102 | -0.018889 | | 1 2 2 1 | 2 1 1 1 | 48 1 | 9907 | -0.009283 | | 1 2 2 1 | 5 1 1 1 | 51 1 | 10054 | -0.015200 | | 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | 0.013102 | | 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | 0.009668 | | 1 2 2 1 | 1 1 1 2 | 47 24 | 9883 | 0.012501 | | 1 2 2 1 | 2 1 1 2 | 48 24 | 9930 | 0.013001 | | 1 2 2 1 | 3 1 1 2 | 49 24 | 9978 | 0.010094 | | 1 2 2 1 | 4 1 1 2 | 50 24 | 10027 | 0.010096 | | 1 2 2 1 | 5 1 1 2 | 51 24 | 10077 | 0.018410 | | 1 2 2 1 | 6 1 1 2 | 52 24 | 10128 | -0.009206 | | 1 2 2 1 | 1 2 1 2 | 47 25 | 9884 | -0.016370 | | 1 2 2 1 | 2 3 1 2 | 48 26 | 9932 | -0.011758 | | 1 2 2 1 | 3 3 1 2 | 49 26 | 9980 | -0.010908 | | 4 2 3 1 | 1 1 1 1 | 90 1 | 12784 | 0.015200 | | 4 2 3 1 | 1 1 1 2 | 90 24 | 12807 | -0.018410 | | 1 1 2 2 | 2 1 1 1 | 48 47 | 9953 | 0.017572 | | 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | 0.016789 | | 1 1 2 2 | 6 1 1 1 | 52 47 | 10151 | -0.011236 | | 1 1 2 2 | 4 2 1 1 | 50 48 | 10051 | 0.013940 | | 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | 0.012856 | | 1 1 2 2 | 4 3 1 1 | 50 49 | 10052 | 0.008912 | | 1 1 2 2 | 5 3 1 1 | 51 49 | 10102 | 0.021315 | | 1 1 2 2 | 6 3 1 1 | 52 49 | 10153 | -0.009249 | | 1 1 2 2 | 10 5 1 1 | 56 51 | 10369 | 0.010114 | | 4 1 3 2 | 1 1 1 1 | 90 47 | 12830 | -0.016789 | | 4 1 3 2 | 1 2 1 1 | 90 48 | 12831 | -0.012856 | | 4 1 3 2 | 1 3 1 1 | 90 49 | 12832 | -0.021315 | | 4 4 3 3 | 2 1 1 1 | 91 90 | 12963 | 0.010114 | | 3 3 1 1 | 2 1 2 1 | 25 1 | 14129 | 0.014721 | | 3 3 1 1 | 2 1 2 2 | 25 24 | 14152 | -0.018889 | | 4 3 2 1 | 1 1 1 1 | 47 1 | 14910 | 0.015200 | | 4 3 2 1 | 1 1 1 2 | 47 24 | 14933 | -0.018410 | | 1 3 3 1 | 2 1 1 1 | 59 1 | 15540 | -0.009283 | | 1 3 3 1 | 5 1 1 1 | 62 1 | 15720 | 0.015200 | | 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | 0.013102 | | 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | 0.009668 | | 1 3 3 1 | 1 1 1 2 | 58 24 | 15505 | 0.012501 | | 1 3 3 1 | 2 1 1 2 | 59 24 | 15563 | 0.013001 | | 1 3 3 1 | 3 1 1 2 | 60 24 | 15622 | 0.010094 | | 1 3 3 1 | 4 1 1 2 | 61 24 | 15682 | 0.010096 | | 1 3 3 1 | 5 1 1 2 | 62 24 | 15743 | -0.018410 | | 1 3 3 1 | 6 1 1 2 | 63 24 | 15805 | -0.009206 | | 1 3 3 1 | 1 2 1 2 | 58 25 | 15506 | -0.016370 | | 1 3 3 1 | 2 3 1 2 | 59 26 | 15565 | -0.011758 | | 1 3 3 1 | 3 3 1 2 | 60 26 | 15624 | -0.010908 | | 4 4 2 2 | 2 1 1 1 | 48 47 | 15003 | 0.010114 | | 1 4 3 2 | 1 1 1 1 | 58 47 | 15528 | -0.016789 | | 1 4 3 2 | 2 1 1 1 | 59 47 | 15586 | -0.012856 | | 1 4 3 2 | 3 1 1 1 | 60 47 | 15645 | -0.021315 | | 1 1 3 3 | 2 1 1 1 | 59 58 | 15597 | 0.017572 | | 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | -0.016789 | | 1 1 3 3 | 6 1 1 1 | 63 58 | 15839 | -0.011236 | | 1 1 3 3 | 4 2 1 1 | 61 59 | 15717 | 0.013940 | | 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | -0.012856 | | 1 1 3 3 | 4 3 1 1 | 61 60 | 15718 | 0.008912 | | 1 1 3 3 | 5 3 1 1 | 62 60 | 15779 | -0.021315 | | 1 1 3 3 | 6 3 1 1 | 63 60 | 15841 | -0.009249 | | 1 1 3 3 | 10 5 1 1 | 67 62 | 16101 | 0.010114 | | 2 3 3 2 | 1 1 1 1 | 46 23 | 19936 | 0.009795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195051 Printed all double excitations greater than 0.008843 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3034254408 8.2566262499 2 0.4709602018 12.8154790000 3 0.4905896445 13.3496233049 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.039823016309924 @@ 1 2 -459.872288255308547 @@ 1 3 -459.852658812691743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1821 % Double Excitation Contribution (+/-): 0.1723 % / 0.6456 % ||T1||/||T2|| : 11.0122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.878790 | | 1 1 | 2 2 | 45 | | -0.360501 | | 1 1 | 4 2 | 47 | | 0.262443 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.021475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0609 % Double Excitation Contribution (+/-): 0.3079 % / 0.6313 % ||T1||/||T2|| : 10.2704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.651854 | | 2 2 | 2 1 | 88 | | -0.226972 | | 3 3 | 1 1 | 110 | | 0.651854 | | 3 3 | 2 1 | 111 | | -0.226972 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.029419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8825 % Double Excitation Contribution (+/-): 0.2203 % / 0.8972 % ||T1||/||T2|| : 9.4068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.667019 | | 2 2 | 2 1 | 88 | | 0.206239 | | 3 3 | 1 1 | 110 | | 0.667019 | | 3 3 | 2 1 | 111 | | -0.206239 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.037013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198879 Printed all double excitations greater than 0.021142 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2490994995 6.7783421883 2 0.4252691407 11.5721619799 3 0.4704190466 12.8007534157 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.094148957621258 @@ 2 2 -459.917979316464539 @@ 2 3 -459.872829410590441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0237 % Double Excitation Contribution : 5.9763 % ||T1||/||T2|| : 3.9664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.911178 | | 1 2 | 2 1 | 48 | | -0.251740 | | 1 2 | 4 1 | 50 | | 0.199533 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.104597 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.052638 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | 0.054542 | | 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | 0.051900 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.051117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.193932 Printed all double excitations greater than 0.048893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1618 % Double Excitation Contribution : 4.8382 % ||T1||/||T2|| : 4.4350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.246186 | | 1 2 | 2 1 | 48 | | 0.835243 | | 1 2 | 3 1 | 49 | | 0.412309 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.062713 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.067360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195102 Printed all double excitations greater than 0.043992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6834 % Double Excitation Contribution : 4.3166 % ||T1||/||T2|| : 4.7081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.400159 | | 1 2 | 3 1 | 49 | | 0.880314 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.073682 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.050880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195636 Printed all double excitations greater than 0.041553 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2289527384 6.2301209312 2 0.4066847926 11.0664561442 3 0.4618028687 12.5662952886 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.114295718728783 @@ 2 2 -459.936563664539051 @@ 2 3 -459.881445588486883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5893 % Double Excitation Contribution (+/-): 0.1888 % / 1.2219 % ||T1||/||T2|| : 8.3598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.914703 | | 1 2 | 2 1 | 48 | | -0.297452 | | 1 2 | 4 1 | 50 | | 0.225677 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.044154 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.024722 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.025565 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.027161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198584 Printed all double excitations greater than 0.023755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7501 % Double Excitation Contribution (+/-): 0.2637 % / 0.9862 % ||T1||/||T2|| : 8.8885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.268068 | | 1 2 | 2 1 | 48 | | 0.813225 | | 1 2 | 3 1 | 49 | | 0.465766 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.030894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7267 % Double Excitation Contribution (+/-): 0.2681 % / 1.0052 % ||T1||/||T2|| : 8.8054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.443091 | | 1 2 | 3 1 | 49 | | 0.868867 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.023862 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.030192 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.025721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022568 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2490994995 6.7783421883 2 0.4252691407 11.5721619799 3 0.4704190466 12.8007534157 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.094148957621201 @@ 3 2 -459.917979316464482 @@ 3 3 -459.872829410590384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0237 % Double Excitation Contribution : 5.9763 % ||T1||/||T2|| : 3.9664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.911178 | | 1 3 | 2 1 | 59 | | -0.251740 | | 1 3 | 4 1 | 61 | | 0.199533 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | 0.051900 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.051117 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.104597 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.052638 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | 0.054542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.193932 Printed all double excitations greater than 0.048893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1618 % Double Excitation Contribution : 4.8382 % ||T1||/||T2|| : 4.4350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.246186 | | 1 3 | 2 1 | 59 | | 0.835243 | | 1 3 | 3 1 | 60 | | 0.412309 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.062713 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.067360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195102 Printed all double excitations greater than 0.043992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6834 % Double Excitation Contribution : 4.3166 % ||T1||/||T2|| : 4.7081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.400159 | | 1 3 | 3 1 | 60 | | 0.880314 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.050880 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.073682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195636 Printed all double excitations greater than 0.041553 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2289527384 6.2301209312 2 0.4066847926 11.0664561442 3 0.4618028687 12.5662952886 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.114295718728727 @@ 3 2 -459.936563664538994 @@ 3 3 -459.881445588486827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5893 % Double Excitation Contribution (+/-): 0.1888 % / 1.2219 % ||T1||/||T2|| : 8.3598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.914703 | | 1 3 | 2 1 | 59 | | -0.297452 | | 1 3 | 4 1 | 61 | | 0.225677 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.027161 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.044154 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.024722 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.025565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198584 Printed all double excitations greater than 0.023755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7501 % Double Excitation Contribution (+/-): 0.2637 % / 0.9862 % ||T1||/||T2|| : 8.8885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.268068 | | 1 3 | 2 1 | 59 | | 0.813225 | | 1 3 | 3 1 | 60 | | 0.465766 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.030894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7267 % Double Excitation Contribution (+/-): 0.2681 % / 1.0052 % ||T1||/||T2|| : 8.8054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.443091 | | 1 3 | 3 1 | 60 | | 0.868867 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.023862 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.025721 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.030192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022568 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5037239651 13.7070263490 2 0.5061880740 13.7740781654 3 0.5452950488 14.8382330798 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.839524492094483 @@ 4 2 -459.837060383106746 @@ 4 3 -459.797953408387457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6037 % Double Excitation Contribution : 4.3963 % ||T1||/||T2|| : 4.6633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.674599 | | 3 2 | 1 1 | 23 | | 0.674599 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.046750 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.057335 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.046750 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.057335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.195554 Printed all double excitations greater than 0.041935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7894 % Double Excitation Contribution : 4.2106 % ||T1||/||T2|| : 4.7696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.667170 | | 3 2 | 1 1 | 23 | | 0.667170 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.043693 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.043693 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.043693 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.043693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.195744 Printed all double excitations greater than 0.041040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7243 % Double Excitation Contribution : 4.2757 % ||T1||/||T2|| : 4.7316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.661257 | | 3 2 | 2 1 | 24 | | -0.661255 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.008584 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | -0.008584 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010145 | | 3 2 1 1 | 3 2 2 1 | 26 2 | 126 | -0.008377 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010620 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010145 | | 3 2 1 1 | 2 3 1 2 | 2 26 | 2502 | 0.008377 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010620 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.013325 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.014380 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.033606 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.014527 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.016267 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.008733 | | 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | 0.010761 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.033606 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.016267 | | 1 2 3 1 | 1 2 1 2 | 58 25 | 2458 | -0.017909 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.008733 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.017909 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.033606 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.008733 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.016267 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.017909 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.013325 | | 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | -0.010761 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.014380 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.033606 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.008733 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.014527 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.016267 | | 3 1 1 2 | 2 23 2 1 | 25 69 | 6825 | -0.017909 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.022935 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.010397 | | 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | 0.011631 | | 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.011272 | | 4 1 2 2 | 1 2 1 1 | 47 48 | 4747 | -0.008613 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.022935 | | 4 1 2 2 | 10 12 1 1 | 56 58 | 5756 | -0.008613 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.010398 | | 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | 0.011631 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.022935 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.010397 | | 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | 0.011631 | | 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.011272 | | 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.011272 | | 4 1 2 2 | 1 21 1 1 | 47 67 | 6647 | -0.008613 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.022935 | | 1 1 3 2 | 34 12 1 1 | 91 58 | 5791 | 0.008613 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.010398 | | 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | -0.011631 | | 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.011272 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.021342 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.011835 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.013637 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.024201 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.011858 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.012539 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.010381 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.020231 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.008493 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.012473 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.021673 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | -0.013285 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.011963 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.011537 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.008428 | | 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | 0.009571 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.016375 | | 4 1 1 1 | 1 13 1 2 | 1 56 | 13741 | 0.009108 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.021342 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.011835 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.011337 | | 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | 0.009394 | | 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.009592 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.016980 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.017889 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009035 | | 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | -0.011214 | | 3 1 2 1 | 9 3 1 2 | 31 46 | 13091 | -0.011337 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.016375 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.011337 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.013637 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.010939 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.010086 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.021342 | | 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | -0.009181 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.011835 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.036217 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.008493 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.017402 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.016375 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.016375 | | 2 1 3 1 | 23 12 1 2 | 68 55 | 13740 | -0.008388 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.010152 | | 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | -0.009394 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.016980 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.010940 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009036 | | 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | 0.011214 | | 4 2 1 2 | 7 5 1 1 | 7 91 | 16127 | -0.011337 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.010152 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.013637 | | 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.009592 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.010086 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.021342 | | 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | 0.009181 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.011835 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.020231 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.008493 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.012473 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.016375 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.011537 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.008428 | | 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | -0.009571 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.016375 | | 3 2 2 2 | 22 14 1 1 | 44 100 | 16776 | 0.008388 | | 3 2 2 2 | 23 14 1 1 | 45 100 | 16777 | -0.009108 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.013637 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.024201 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.011858 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.012539 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.017889 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.036217 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.008493 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.017402 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.016375 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.010381 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.021673 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | 0.013285 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.011963 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.016375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.195678 Printed all double excitations greater than 0.008271 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4905891929 13.3496110179 2 0.5071118402 13.7992151217 3 0.5244092659 14.2699020164 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.852659264230226 @@ 4 2 -459.836136616933288 @@ 4 3 -459.818839191302459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8825 % Double Excitation Contribution (+/-): 0.2202 % / 0.8973 % ||T1||/||T2|| : 9.4066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.667016 | | 2 3 | 2 1 | 47 | | -0.206244 | | 3 2 | 1 1 | 23 | | 0.667017 | | 3 2 | 2 1 | 24 | | -0.206244 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.009564 | | 3 2 1 1 | 3 1 2 1 | 26 1 | (-) 26 | -0.004811 | | 3 2 1 1 | 5 1 2 1 | 28 1 | (-) 28 | -0.005892 | | 3 2 1 1 | 1 2 2 1 | 24 2 | (-) 124 | 0.004776 | | 3 2 1 1 | 2 1 1 2 | 2 24 | (+) 2302 | -0.004788 | | 3 2 1 1 | 2 1 1 2 | 2 24 | (-) 2302 | -0.004776 | | 3 2 1 1 | 1 2 1 2 | 1 25 | (+) 2401 | 0.004788 | | 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.009564 | | 3 2 1 1 | 1 3 1 2 | 1 26 | (-) 2501 | 0.004811 | | 3 2 1 1 | 1 5 1 2 | 1 28 | (-) 2701 | 0.005892 | | 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | -0.005198 | | 4 2 2 1 | 2 1 1 1 | 48 1 | (-) 48 | 0.007091 | | 4 2 2 1 | 5 1 1 1 | 51 1 | (-) 51 | 0.011362 | | 4 2 2 1 | 6 1 1 1 | 52 1 | (-) 52 | -0.006259 | | 4 2 2 1 | 10 1 1 1 | 56 1 | (-) 56 | -0.006345 | | 4 2 2 1 | 11 1 1 1 | 57 1 | (-) 57 | 0.004301 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | -0.005086 | | 4 2 2 1 | 3 2 1 2 | 49 25 | (-) 2449 | -0.006404 | | 1 2 3 1 | 33 1 1 1 | 90 1 | (+) 90 | 0.007012 | | 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | -0.014524 | | 1 2 3 1 | 34 1 1 1 | 91 1 | (-) 91 | 0.008630 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.005382 | | 1 2 3 1 | 33 1 1 2 | 90 24 | (-) 2390 | 0.004413 | | 3 1 1 2 | 1 1 1 1 | 1 47 | (+) 4601 | 0.007012 | | 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | 0.014524 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.005382 | | 3 1 1 2 | 1 1 2 1 | 24 47 | (-) 4624 | -0.004413 | | 3 1 1 2 | 1 2 1 1 | 1 48 | (-) 4701 | -0.008630 | | 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | 0.005198 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | 0.005086 | | 3 1 1 2 | 1 13 1 1 | 1 59 | (-) 5801 | -0.007091 | | 3 1 1 2 | 2 14 2 1 | 25 60 | (-) 5925 | 0.006404 | | 3 1 1 2 | 1 16 1 1 | 1 62 | (-) 6101 | 0.011362 | | 3 1 1 2 | 1 17 1 1 | 1 63 | (-) 6201 | 0.006259 | | 3 1 1 2 | 1 21 1 1 | 1 67 | (-) 6601 | -0.006345 | | 3 1 1 2 | 1 22 1 1 | 1 68 | (-) 6701 | -0.004301 | | 4 1 2 2 | 3 1 1 1 | 49 47 | (-) 4649 | -0.005158 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.006378 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.004930 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | -0.010959 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.005733 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.006228 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.006378 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.005765 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.004930 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.009789 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | -0.010959 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (+) 6150 | -0.005351 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.005733 | | 1 1 3 2 | 33 14 1 1 | 90 60 | (-) 5990 | 0.005158 | | 4 1 1 1 | 2 2 1 2 | 2 45 | (-) 12994 | -0.010618 | | 4 1 1 1 | 4 2 1 2 | 4 45 | (-) 12996 | -0.005691 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.016371 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.010303 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.007472 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.004543 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.005173 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | 0.004288 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.006010 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | 0.004602 | | 3 1 2 1 | 2 1 1 2 | 24 44 | (+) 12948 | 0.011360 | | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.016297 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.009444 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.010849 | | 3 1 2 1 | 5 1 1 2 | 27 44 | (+) 12951 | 0.007771 | | 3 1 2 1 | 5 1 1 2 | 27 44 | (-) 12951 | -0.011494 | | 3 1 2 1 | 7 1 1 2 | 29 44 | (-) 12953 | 0.004792 | | 3 1 2 1 | 8 1 1 2 | 30 44 | (+) 12954 | -0.004536 | | 3 1 2 1 | 8 1 1 2 | 30 44 | (-) 12954 | 0.005468 | | 3 1 2 1 | 9 1 1 2 | 31 44 | (-) 12955 | -0.004695 | | 3 1 2 1 | 3 2 1 2 | 25 45 | (+) 13017 | 0.009221 | | 3 1 2 1 | 3 2 1 2 | 25 45 | (-) 13017 | -0.008892 | | 3 1 2 1 | 5 2 1 2 | 27 45 | (-) 13019 | 0.006610 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.004258 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.005664 | | 2 1 3 1 | 4 43 1 1 | 49 43 | (+) 12905 | 0.004304 | | 2 1 3 1 | 4 43 1 1 | 49 43 | (-) 12905 | -0.010436 | | 2 1 3 1 | 6 43 1 1 | 51 43 | (+) 12907 | 0.005460 | | 2 1 3 1 | 6 43 1 1 | 51 43 | (-) 12907 | -0.005499 | | 2 1 3 1 | 7 43 1 1 | 52 43 | (-) 12908 | -0.006998 | | 2 1 3 1 | 8 43 1 1 | 53 43 | (+) 12909 | 0.005041 | | 2 1 3 1 | 8 43 1 1 | 53 43 | (-) 12909 | 0.009761 | | 2 1 3 1 | 10 43 1 1 | 55 43 | (+) 12911 | 0.004942 | | 2 1 3 1 | 10 43 1 1 | 55 43 | (-) 12911 | -0.004477 | | 2 1 3 1 | 13 43 1 1 | 58 43 | (-) 12914 | -0.005356 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.020646 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.004295 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.009444 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.010849 | | 4 2 1 2 | 3 3 1 1 | 3 89 | (+) 15987 | 0.007771 | | 4 2 1 2 | 3 3 1 1 | 3 89 | (-) 15987 | -0.011494 | | 4 2 1 2 | 5 3 1 1 | 5 89 | (-) 15989 | 0.004792 | | 4 2 1 2 | 6 3 1 1 | 6 89 | (+) 15990 | -0.004536 | | 4 2 1 2 | 6 3 1 1 | 6 89 | (-) 15990 | 0.005468 | | 4 2 1 2 | 7 3 1 1 | 7 89 | (-) 15991 | -0.004695 | | 4 2 1 2 | 1 4 1 1 | 1 90 | (-) 16053 | -0.010618 | | 4 2 1 2 | 3 4 1 1 | 3 90 | (-) 16055 | -0.005691 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.004258 | | 3 2 2 2 | 3 2 1 1 | 25 88 | (+) 15941 | 0.004304 | | 3 2 2 2 | 3 2 1 1 | 25 88 | (-) 15941 | -0.010436 | | 3 2 2 2 | 5 2 1 1 | 27 88 | (+) 15943 | 0.005460 | | 3 2 2 2 | 5 2 1 1 | 27 88 | (-) 15943 | -0.005499 | | 3 2 2 2 | 6 2 1 1 | 28 88 | (-) 15944 | -0.006998 | | 3 2 2 2 | 7 2 1 1 | 29 88 | (+) 15945 | -0.005041 | | 3 2 2 2 | 7 2 1 1 | 29 88 | (-) 15945 | -0.009761 | | 3 2 2 2 | 9 2 1 1 | 31 88 | (+) 15947 | 0.004942 | | 3 2 2 2 | 9 2 1 1 | 31 88 | (-) 15947 | -0.004477 | | 3 2 2 2 | 12 2 1 1 | 34 88 | (-) 15950 | 0.005356 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.016371 | | 3 2 2 2 | 9 9 1 1 | 31 95 | (+) 16423 | -0.009221 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (+) 15984 | 0.011360 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | -0.016297 | | 2 2 3 2 | 1 3 1 1 | 46 89 | (-) 16030 | -0.008892 | | 2 2 3 2 | 3 3 1 1 | 48 89 | (-) 16032 | 0.006610 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.020646 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.010303 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.007472 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.004543 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.005173 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.005664 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.004295 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | 0.004288 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.006010 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | 0.004602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198879 Printed all double excitations greater than 0.004228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6877 % Double Excitation Contribution (+/-): 0.2309 % / 1.0814 % ||T1||/||T2|| : 8.6720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.680778 | | 3 2 | 1 1 | 23 | | -0.680778 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.027602 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.027602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.022911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9468 % Double Excitation Contribution (+/-): 0.1793 % / 0.8739 % ||T1||/||T2|| : 9.6927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.200864 | | 2 3 | 2 1 | 47 | | 0.658624 | | 3 2 | 1 1 | 23 | | 0.200864 | | 3 2 | 2 1 | 24 | | 0.658624 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004124 | | 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.004254 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.004124 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005435 | | 3 2 1 1 | 3 2 2 1 | 26 2 | (-) 126 | -0.004131 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005308 | | 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.004254 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005435 | | 3 2 1 1 | 2 3 1 2 | 2 26 | (-) 2502 | 0.004131 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005308 | | 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | -0.004788 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.005154 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009280 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.006441 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | -0.007906 | | 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | -0.005513 | | 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.006900 | | 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | -0.004321 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005625 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.016759 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008210 | | 1 2 3 1 | 33 3 1 1 | 90 3 | (-) 290 | -0.004302 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.008470 | | 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | 0.004321 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005625 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.016759 | | 3 1 1 2 | 3 1 1 1 | 3 47 | (-) 4603 | 0.004302 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008210 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.008470 | | 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | 0.004788 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | 0.007906 | | 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.006900 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.005154 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009280 | | 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | 0.005513 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.006441 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004591 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.012908 | | 4 1 2 2 | 10 12 1 1 | 56 58 | (-) 5756 | 0.004653 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.005454 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.006572 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.004726 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.012908 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.005454 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.005284 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.006572 | | 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.005726 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.005335 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.005726 | | 4 1 2 2 | 1 21 1 1 | 47 67 | (-) 6647 | 0.004653 | | 4 1 2 2 | 2 23 1 1 | 48 69 | (+) 6848 | 0.004655 | | 1 1 3 2 | 1 1 1 1 | 58 47 | (-) 4658 | 0.005230 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004591 | | 1 1 3 2 | 33 23 1 1 | 90 69 | (-) 6890 | 0.005230 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.006269 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.011417 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.011531 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.006482 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.005690 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.006219 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.010313 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006313 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.004488 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.010311 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.006325 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.005645 | | 4 1 1 1 | 7 10 1 2 | 7 53 | (-) 13543 | 0.004179 | | 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | 0.004610 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.005322 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005722 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.008521 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.006918 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.008712 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004574 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.005552 | | 3 1 2 1 | 9 3 1 2 | 31 46 | (-) 13091 | -0.005615 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008298 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.007232 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.005484 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.004948 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006417 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.010982 | | 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | -0.004583 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.005849 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.016985 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007657 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005683 | | 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | -0.004350 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.005322 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.008521 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.005484 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004574 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.005552 | | 4 2 1 2 | 7 5 1 1 | 7 91 | (-) 16127 | 0.005615 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.006269 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.004948 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006417 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.010982 | | 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | -0.004583 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.005849 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005722 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.010313 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006313 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008298 | | 3 2 2 2 | 6 11 1 1 | 28 97 | (-) 16556 | 0.004179 | | 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | -0.004350 | | 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | 0.004610 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.007232 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.011417 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.011531 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.006482 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.005690 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.006219 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.006918 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.008712 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.016985 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007657 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005683 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.004488 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.010311 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.006325 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.005645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198944 Printed all double excitations greater than 0.004105 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -460.3432484571541750 Iter. 1: Coupled cluster CC3 energy : -460.3529616920935155 Iter. 2: Coupled cluster CC3 energy : -460.3534148062430518 Iter. 3: Coupled cluster CC3 energy : -460.3535803577605066 Iter. 4: Coupled cluster CC3 energy : -460.3535908966821353 Iter. 5: Coupled cluster CC3 energy : -460.3535880892085288 Iter. 6: Coupled cluster CC3 energy : -460.3535881608480054 Iter. 7: Coupled cluster CC3 energy : -460.3535883122074210 Iter. 8: Coupled cluster CC3 energy : -460.3535882502181380 Iter. 9: Coupled cluster CC3 energy : -460.3535882449459677 CC3 energy converged to within 0.10D-07 is -460.353588244946 Final 2-norm of the CC vector function: 4.69671667D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0982592738 Total RSTAR energy: -460.3432484572 Total CC3 energy: -460.3535882449 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.545911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4124478991 11.2232782478 2 0.5019189881 13.6579104269 3 0.5432946573 14.7837996593 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.941140345891085 @@ 1 2 -459.851669256865648 @@ 1 3 -459.810293587635954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4522 % Double Excitation Contribution : 5.5478 % ||T1||/||T2|| : 4.1262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.909633 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.074550 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.058220 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | 0.054273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9161 Printed all single excitations greater than 0.194373 Printed all double excitations greater than 0.047107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3964 % Double Excitation Contribution : 4.6036 % ||T1||/||T2|| : 4.5522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.674017 | | 3 3 | 1 1 | 110 | | -0.674017 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.058465 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.058465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.195342 Printed all double excitations greater than 0.042912 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7849 % Double Excitation Contribution : 6.2151 % ||T1||/||T2|| : 3.8846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.235176 | | 1 1 | 2 2 | 45 | | 0.480170 | | 1 1 | 3 2 | 46 | | 0.440112 | | 2 2 | 1 1 | 87 | | 0.429975 | | 3 3 | 1 1 | 110 | | 0.429975 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.052696 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.052696 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.054981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9262 Printed all single excitations greater than 0.193685 Printed all double excitations greater than 0.049860 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= 0.543295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412451 11.223365 2 0.501919 13.657921 3 0.543295 14.783809 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.810293235585959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4522 % Double Excitation Contribution : 5.5478 % ||T1||/||T2|| : 4.1262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.909632 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.074550 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.058220 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | 0.054273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9161 Printed all single excitations greater than 0.194373 Printed all double excitations greater than 0.047107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3964 % Double Excitation Contribution : 4.6036 % ||T1||/||T2|| : 4.5522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.674017 | | 3 3 | 1 1 | 110 | | -0.674017 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.058465 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.058465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.195342 Printed all double excitations greater than 0.042912 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7849 % Double Excitation Contribution : 6.2151 % ||T1||/||T2|| : 3.8846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.235162 | | 1 1 | 2 2 | 45 | | 0.480171 | | 1 1 | 3 2 | 46 | | 0.440112 | | 2 2 | 1 1 | 87 | | 0.429978 | | 3 3 | 1 1 | 110 | | 0.429978 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.052695 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.052695 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.054981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9262 Printed all single excitations greater than 0.193685 Printed all double excitations greater than 0.049860 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= 0.501919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412531 11.225545 2 0.501971 13.659320 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.851617443007228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4705 % Double Excitation Contribution : 5.5295 % ||T1||/||T2|| : 4.1334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.909703 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.074346 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.058111 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | 0.054179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9162 Printed all single excitations greater than 0.194392 Printed all double excitations greater than 0.047030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4133 % Double Excitation Contribution : 4.5867 % ||T1||/||T2|| : 4.5609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.674089 | | 3 3 | 1 1 | 110 | | -0.674089 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.058309 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.058309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.195359 Printed all double excitations greater than 0.042833 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.412531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412696 11.230026 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.412696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412696 11.230021 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.940892567055869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5064 % Double Excitation Contribution : 5.4936 % ||T1||/||T2|| : 4.1476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.909841 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.073934 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.057893 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | 0.053983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9163 Printed all single excitations greater than 0.194429 Printed all double excitations greater than 0.046877 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.490590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3036830452 8.2636360206 2 0.4702680323 12.7966441096 3 0.4893217472 13.3151220645 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.049905199761952 @@ 1 2 -459.883320212607714 @@ 1 3 -459.864266497778885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0391 % Double Excitation Contribution (+/-): 0.2059 % / 0.7550 % ||T1||/||T2|| : 10.1524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.878917 | | 1 1 | 2 2 | 45 | | -0.359414 | | 1 1 | 4 2 | 47 | | 0.261492 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.023668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8584 % Double Excitation Contribution (+/-): 0.3910 % / 0.7506 % ||T1||/||T2|| : 9.3057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.651943 | | 2 2 | 2 1 | 88 | | -0.224962 | | 3 3 | 1 1 | 110 | | 0.651943 | | 3 3 | 2 1 | 111 | | -0.224962 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.021617 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.021617 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.034606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198855 Printed all double excitations greater than 0.021369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6258 % Double Excitation Contribution (+/-): 0.2762 % / 1.0980 % ||T1||/||T2|| : 8.4717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.667995 | | 2 2 | 2 1 | 88 | | 0.200111 | | 3 3 | 1 1 | 110 | | 0.667995 | | 3 3 | 2 1 | 111 | | -0.200111 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.043386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198621 Printed all double excitations greater than 0.023445 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= 0.489322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303683 8.263629 2 0.470267 12.796620 3 0.489321 13.315094 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 -459.864267524553952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0391 % Double Excitation Contribution (+/-): 0.2059 % / 0.7550 % ||T1||/||T2|| : 10.1524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.878917 | | 1 1 | 2 2 | 45 | | -0.359414 | | 1 1 | 4 2 | 47 | | 0.261492 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.023668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8584 % Double Excitation Contribution (+/-): 0.3910 % / 0.7506 % ||T1||/||T2|| : 9.3057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.651943 | | 2 2 | 2 1 | 88 | | -0.224962 | | 3 3 | 1 1 | 110 | | 0.651943 | | 3 3 | 2 1 | 111 | | -0.224962 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.021617 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.021617 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.034606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198855 Printed all double excitations greater than 0.021369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6258 % Double Excitation Contribution (+/-): 0.2762 % / 1.0980 % ||T1||/||T2|| : 8.4717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.667995 | | 2 2 | 2 1 | 88 | | 0.200111 | | 3 3 | 1 1 | 110 | | 0.667995 | | 3 3 | 2 1 | 111 | | -0.200111 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.043386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198621 Printed all double excitations greater than 0.023445 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= 0.470267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303679 8.263523 2 0.470278 12.796928 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.883309793873707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0391 % Double Excitation Contribution (+/-): 0.2059 % / 0.7550 % ||T1||/||T2|| : 10.1524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.878916 | | 1 1 | 2 2 | 45 | | -0.359414 | | 1 1 | 4 2 | 47 | | 0.261492 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.023668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8600 % Double Excitation Contribution (+/-): 0.3903 % / 0.7497 % ||T1||/||T2|| : 9.3123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.651951 | | 2 2 | 2 1 | 88 | | -0.224965 | | 3 3 | 1 1 | 110 | | 0.651951 | | 3 3 | 2 1 | 111 | | -0.224965 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.021586 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.021586 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.034566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021354 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303825 8.267486 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303825 8.267487 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.049763684595860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0491 % Double Excitation Contribution (+/-): 0.2034 % / 0.7475 % ||T1||/||T2|| : 10.2059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.878948 | | 1 1 | 2 2 | 45 | | -0.359436 | | 1 1 | 4 2 | 47 | | 0.261506 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.023522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.019503 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.470419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2450162308 6.6672307951 2 0.4228539993 11.5064426409 3 0.4681720632 12.7396098890 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.108572014103061 @@ 2 2 -459.930734245601229 @@ 2 3 -459.885416181711662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5991 % Double Excitation Contribution : 7.4009 % ||T1||/||T2|| : 3.5372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.902747 | | 1 2 | 2 1 | 48 | | -0.254037 | | 1 2 | 4 1 | 50 | | 0.199742 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.125458 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.061557 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | 0.062381 | | 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | 0.056327 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.058388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.192457 Printed all double excitations greater than 0.054409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0080 % Double Excitation Contribution : 5.9920 % ||T1||/||T2|| : 3.9609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.248217 | | 1 2 | 2 1 | 48 | | 0.829979 | | 1 2 | 3 1 | 49 | | 0.408696 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.077614 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.078071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.193915 Printed all double excitations greater than 0.048957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6624 % Double Excitation Contribution : 5.3376 % ||T1||/||T2|| : 4.2113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.399425 | | 1 2 | 3 1 | 49 | | 0.875343 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.051669 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.083038 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.060260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.194589 Printed all double excitations greater than 0.046206 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= 0.468172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245020 6.667330 2 0.422854 11.506452 3 0.468172 12.739621 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.885415761150512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5991 % Double Excitation Contribution : 7.4009 % ||T1||/||T2|| : 3.5372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.902750 | | 1 2 | 2 1 | 48 | | -0.254028 | | 1 2 | 4 1 | 50 | | 0.199743 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.125458 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.061557 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | 0.062381 | | 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | 0.056327 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.058388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.192457 Printed all double excitations greater than 0.054409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0080 % Double Excitation Contribution : 5.9920 % ||T1||/||T2|| : 3.9609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.248205 | | 1 2 | 2 1 | 48 | | 0.829987 | | 1 2 | 3 1 | 49 | | 0.408686 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.077615 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.078071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.193915 Printed all double excitations greater than 0.048957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6624 % Double Excitation Contribution : 5.3376 % ||T1||/||T2|| : 4.2113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.399406 | | 1 2 | 3 1 | 49 | | 0.875352 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.051668 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.083039 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.060261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.194589 Printed all double excitations greater than 0.046206 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= 0.422854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245120 6.670055 2 0.422906 11.507865 Converged root to diff. -0.000052 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.930681958679202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6300 % Double Excitation Contribution : 7.3700 % ||T1||/||T2|| : 3.5452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.902956 | | 1 2 | 2 1 | 48 | | -0.253922 | | 1 2 | 4 1 | 50 | | 0.199719 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.124992 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.061388 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | 0.062240 | | 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | 0.056255 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.058171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.192489 Printed all double excitations greater than 0.054295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0348 % Double Excitation Contribution : 5.9652 % ||T1||/||T2|| : 3.9704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.248135 | | 1 2 | 2 1 | 48 | | 0.830170 | | 1 2 | 3 1 | 49 | | 0.408688 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.077292 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.077789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.193943 Printed all double excitations greater than 0.048847 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245491 6.680153 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245491 6.680138 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.108097668445396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7346 % Double Excitation Contribution : 7.2654 % ||T1||/||T2|| : 3.5726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.903647 | | 1 2 | 2 1 | 48 | | -0.253585 | | 1 2 | 4 1 | 50 | | 0.199643 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.123395 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.060802 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | 0.061743 | | 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | 0.055998 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.057474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.192598 Printed all double excitations greater than 0.053909 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.461803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2262676516 6.1570560022 2 0.4051702792 11.0252441384 3 0.4599120194 12.5148426614 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.127320593335980 @@ 2 2 -459.948417965723138 @@ 2 3 -459.893676225593140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2511 % Double Excitation Contribution (+/-): 0.2354 % / 1.5135 % ||T1||/||T2|| : 7.4952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.912378 | | 1 2 | 2 1 | 48 | | -0.298684 | | 1 2 | 4 1 | 50 | | 0.226544 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.053291 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.028757 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.029214 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198243 Printed all double excitations greater than 0.026449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4167 % Double Excitation Contribution (+/-): 0.3540 % / 1.2293 % ||T1||/||T2|| : 7.8841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.270013 | | 1 2 | 2 1 | 48 | | 0.812957 | | 1 2 | 3 1 | 49 | | 0.462838 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.027432 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.038027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3596 % Double Excitation Contribution (+/-): 0.3584 % / 1.2820 % ||T1||/||T2|| : 7.7434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.442713 | | 1 2 | 3 1 | 49 | | 0.867437 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.033621 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.034515 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.030390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198353 Printed all double excitations greater than 0.025616 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= 0.459912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226267 6.157034 2 0.405167 11.025167 3 0.459909 12.514771 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.893678873671547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2511 % Double Excitation Contribution (+/-): 0.2354 % / 1.5135 % ||T1||/||T2|| : 7.4952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.912381 | | 1 2 | 2 1 | 48 | | -0.298674 | | 1 2 | 4 1 | 50 | | 0.226545 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.053291 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.028757 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.029214 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198243 Printed all double excitations greater than 0.026449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4167 % Double Excitation Contribution (+/-): 0.3540 % / 1.2293 % ||T1||/||T2|| : 7.8841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.270003 | | 1 2 | 2 1 | 48 | | 0.812970 | | 1 2 | 3 1 | 49 | | 0.462822 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.027432 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.038028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3596 % Double Excitation Contribution (+/-): 0.3584 % / 1.2819 % ||T1||/||T2|| : 7.7435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.442692 | | 1 2 | 3 1 | 49 | | 0.867449 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.033620 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.034515 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.030390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198353 Printed all double excitations greater than 0.025616 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= 0.405167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226360 6.159566 2 0.405210 11.026334 Converged root to diff. -0.000043 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.948377911568286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2598 % Double Excitation Contribution (+/-): 0.2340 % / 1.5061 % ||T1||/||T2|| : 7.5144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.912478 | | 1 2 | 2 1 | 48 | | -0.298559 | | 1 2 | 4 1 | 50 | | 0.226499 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.053055 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.028681 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.029140 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198252 Printed all double excitations greater than 0.026383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4260 % Double Excitation Contribution (+/-): 0.3513 % / 1.2227 % ||T1||/||T2|| : 7.9078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.269917 | | 1 2 | 2 1 | 48 | | 0.813080 | | 1 2 | 3 1 | 49 | | 0.462786 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.027258 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.037847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198420 Printed all double excitations greater than 0.025092 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226647 6.167379 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226647 6.167381 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.126941172682450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2857 % Double Excitation Contribution (+/-): 0.2305 % / 1.4838 % ||T1||/||T2|| : 7.5718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.912734 | | 1 2 | 2 1 | 48 | | -0.298283 | | 1 2 | 4 1 | 50 | | 0.226390 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.052316 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.028406 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.028903 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.030971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198278 Printed all double excitations greater than 0.026187 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.470419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2450162308 6.6672307951 2 0.4228539993 11.5064426409 3 0.4681720632 12.7396098890 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.108572014103117 @@ 3 2 -459.930734245601286 @@ 3 3 -459.885416181711776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5991 % Double Excitation Contribution : 7.4009 % ||T1||/||T2|| : 3.5372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.902747 | | 1 3 | 2 1 | 59 | | -0.254037 | | 1 3 | 4 1 | 61 | | 0.199742 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | 0.056327 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.058388 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.125458 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.061557 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | 0.062381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.192457 Printed all double excitations greater than 0.054409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0080 % Double Excitation Contribution : 5.9920 % ||T1||/||T2|| : 3.9609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.248217 | | 1 3 | 2 1 | 59 | | 0.829979 | | 1 3 | 3 1 | 60 | | 0.408696 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.077614 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.078071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.193915 Printed all double excitations greater than 0.048957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6624 % Double Excitation Contribution : 5.3376 % ||T1||/||T2|| : 4.2113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.399425 | | 1 3 | 3 1 | 60 | | 0.875343 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.051669 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.060260 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.083038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.194589 Printed all double excitations greater than 0.046206 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= 0.468172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245020 6.667330 2 0.422854 11.506452 3 0.468172 12.739621 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.885415761150625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5991 % Double Excitation Contribution : 7.4009 % ||T1||/||T2|| : 3.5372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.902750 | | 1 3 | 2 1 | 59 | | -0.254028 | | 1 3 | 4 1 | 61 | | 0.199743 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | 0.056327 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.058388 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.125458 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.061557 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | 0.062381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.192457 Printed all double excitations greater than 0.054409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0080 % Double Excitation Contribution : 5.9920 % ||T1||/||T2|| : 3.9609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.248205 | | 1 3 | 2 1 | 59 | | 0.829987 | | 1 3 | 3 1 | 60 | | 0.408686 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.077615 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.078071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.193915 Printed all double excitations greater than 0.048957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6624 % Double Excitation Contribution : 5.3376 % ||T1||/||T2|| : 4.2113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.399406 | | 1 3 | 3 1 | 60 | | 0.875352 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.051668 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.060261 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.083039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.194589 Printed all double excitations greater than 0.046206 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= 0.422854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245120 6.670055 2 0.422906 11.507865 Converged root to diff. -0.000052 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.930681958679259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6300 % Double Excitation Contribution : 7.3700 % ||T1||/||T2|| : 3.5452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.902956 | | 1 3 | 2 1 | 59 | | -0.253922 | | 1 3 | 4 1 | 61 | | 0.199719 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | 0.056255 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.058171 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.124992 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.061388 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | 0.062240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.192489 Printed all double excitations greater than 0.054295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0348 % Double Excitation Contribution : 5.9652 % ||T1||/||T2|| : 3.9704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.248135 | | 1 3 | 2 1 | 59 | | 0.830170 | | 1 3 | 3 1 | 60 | | 0.408688 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.077292 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.077789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.193943 Printed all double excitations greater than 0.048847 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245491 6.680153 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245491 6.680138 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.108097668445509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7346 % Double Excitation Contribution : 7.2654 % ||T1||/||T2|| : 3.5726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.903647 | | 1 3 | 2 1 | 59 | | -0.253585 | | 1 3 | 4 1 | 61 | | 0.199643 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | 0.055998 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.057474 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.123395 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.060802 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | 0.061743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.192598 Printed all double excitations greater than 0.053909 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.461803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2262676516 6.1570560022 2 0.4051702792 11.0252441384 3 0.4599120194 12.5148426614 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.127320593336037 @@ 3 2 -459.948417965723195 @@ 3 3 -459.893676225593254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2511 % Double Excitation Contribution (+/-): 0.2354 % / 1.5135 % ||T1||/||T2|| : 7.4952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.912378 | | 1 3 | 2 1 | 59 | | -0.298684 | | 1 3 | 4 1 | 61 | | 0.226544 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031527 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.053291 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.028757 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.029214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198243 Printed all double excitations greater than 0.026449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4167 % Double Excitation Contribution (+/-): 0.3540 % / 1.2293 % ||T1||/||T2|| : 7.8841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.270013 | | 1 3 | 2 1 | 59 | | 0.812957 | | 1 3 | 3 1 | 60 | | 0.462838 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.027432 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.038027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3596 % Double Excitation Contribution (+/-): 0.3584 % / 1.2820 % ||T1||/||T2|| : 7.7434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.442713 | | 1 3 | 3 1 | 60 | | 0.867437 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.033621 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.030390 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.034515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198353 Printed all double excitations greater than 0.025616 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= 0.459912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226267 6.157034 2 0.405167 11.025167 3 0.459909 12.514771 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.893678873671661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2511 % Double Excitation Contribution (+/-): 0.2354 % / 1.5135 % ||T1||/||T2|| : 7.4952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.912381 | | 1 3 | 2 1 | 59 | | -0.298674 | | 1 3 | 4 1 | 61 | | 0.226545 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031527 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.053291 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.028757 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.029214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198243 Printed all double excitations greater than 0.026449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4167 % Double Excitation Contribution (+/-): 0.3540 % / 1.2293 % ||T1||/||T2|| : 7.8841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.270003 | | 1 3 | 2 1 | 59 | | 0.812970 | | 1 3 | 3 1 | 60 | | 0.462822 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.027432 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.038028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3596 % Double Excitation Contribution (+/-): 0.3584 % / 1.2819 % ||T1||/||T2|| : 7.7435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.442692 | | 1 3 | 3 1 | 60 | | 0.867449 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.033620 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.030390 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.034515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198353 Printed all double excitations greater than 0.025616 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= 0.405167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226360 6.159566 2 0.405210 11.026334 Converged root to diff. -0.000043 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.948377911568343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2598 % Double Excitation Contribution (+/-): 0.2340 % / 1.5061 % ||T1||/||T2|| : 7.5144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.912478 | | 1 3 | 2 1 | 59 | | -0.298559 | | 1 3 | 4 1 | 61 | | 0.226499 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031379 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.053055 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.028681 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.029140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198252 Printed all double excitations greater than 0.026383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4260 % Double Excitation Contribution (+/-): 0.3513 % / 1.2227 % ||T1||/||T2|| : 7.9078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.269917 | | 1 3 | 2 1 | 59 | | 0.813080 | | 1 3 | 3 1 | 60 | | 0.462786 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.027258 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.037847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198420 Printed all double excitations greater than 0.025092 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226647 6.167379 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226647 6.167381 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.126941172682507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2857 % Double Excitation Contribution (+/-): 0.2305 % / 1.4838 % ||T1||/||T2|| : 7.5718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.912734 | | 1 3 | 2 1 | 59 | | -0.298283 | | 1 3 | 4 1 | 61 | | 0.226390 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.030971 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.052316 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.028406 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.028903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198278 Printed all double excitations greater than 0.026187 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.545295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5019196198 13.6579276174 2 0.5043839747 13.7249861261 3 0.5439815514 14.8024909979 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.851668625128525 @@ 4 2 -459.849204270202620 @@ 4 3 -459.809606693559431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6651 % Double Excitation Contribution : 5.3349 % ||T1||/||T2|| : 4.2124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.671427 | | 3 2 | 1 1 | 23 | | 0.671427 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053909 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062568 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053909 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.194592 Printed all double excitations greater than 0.046195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8512 % Double Excitation Contribution : 5.1488 % ||T1||/||T2|| : 4.2921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.664207 | | 3 2 | 1 1 | 23 | | 0.664207 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.050830 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050830 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.050830 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.050830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.194783 Printed all double excitations greater than 0.045382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9143 % Double Excitation Contribution : 5.0857 % ||T1||/||T2|| : 4.3201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.658448 | | 3 2 | 2 1 | 24 | | -0.658446 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010572 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010812 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010572 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010812 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.014707 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.015934 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.035882 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.015189 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.016689 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.009603 | | 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | 0.010728 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.035882 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.016689 | | 1 2 3 1 | 1 2 1 2 | 58 25 | 2458 | -0.018594 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.009603 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.018594 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.035882 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.009603 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.016689 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.018594 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.014707 | | 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | -0.010728 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.015934 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.035882 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.009603 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.015189 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.016689 | | 3 1 1 2 | 2 23 2 1 | 25 69 | 6825 | -0.018594 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.028648 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.012931 | | 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | 0.013806 | | 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.012177 | | 4 1 2 2 | 1 2 1 1 | 47 48 | 4747 | -0.009153 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.028648 | | 4 1 2 2 | 10 12 1 1 | 56 58 | 5756 | -0.009153 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.012931 | | 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | 0.013806 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.028648 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.012931 | | 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | 0.013806 | | 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.012177 | | 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.012177 | | 4 1 2 2 | 1 21 1 1 | 47 67 | 6647 | -0.009153 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.028648 | | 1 1 3 2 | 34 12 1 1 | 91 58 | 5791 | 0.009153 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.012931 | | 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | -0.013806 | | 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.012177 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.022820 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.012251 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.015838 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.030641 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.014874 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.014641 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.010858 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.024260 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.010740 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.013359 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.024204 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | -0.014707 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.013029 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.013140 | | 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | 0.010274 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.016882 | | 4 1 1 1 | 1 13 1 2 | 1 56 | 13741 | 0.009543 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.022820 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.012251 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.011625 | | 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | 0.010826 | | 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.011197 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.018388 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.020787 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009763 | | 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | -0.012044 | | 3 1 2 1 | 9 3 1 2 | 31 46 | 13091 | -0.011625 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.016882 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.011625 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.015838 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.011893 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.010755 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.022820 | | 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | -0.009697 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.012251 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.041076 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.010740 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.009492 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.018197 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.016882 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.016882 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.010656 | | 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | -0.010826 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.018388 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.011893 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009763 | | 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | 0.012044 | | 4 2 1 2 | 7 5 1 1 | 7 91 | 16127 | -0.011625 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.010656 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.015838 | | 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.011197 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.010755 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.022820 | | 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | 0.009697 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.012251 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.024260 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.010740 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.013359 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.016882 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.013140 | | 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | -0.010274 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.016882 | | 3 2 2 2 | 23 14 1 1 | 45 100 | 16777 | -0.009543 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.015838 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.030641 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.014874 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.014641 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.020787 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.041076 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.010740 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.009492 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.018197 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.016882 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.010858 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.024204 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | 0.014707 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.013029 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.016882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.194848 Printed all double excitations greater than 0.009021 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= 0.543982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.501920 13.657946 2 0.504384 13.724998 3 0.543982 14.802509 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 -459.809606039531843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6651 % Double Excitation Contribution : 5.3349 % ||T1||/||T2|| : 4.2124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.671427 | | 3 2 | 1 1 | 23 | | 0.671427 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053909 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062568 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053909 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.194592 Printed all double excitations greater than 0.046195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8512 % Double Excitation Contribution : 5.1488 % ||T1||/||T2|| : 4.2921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.664207 | | 3 2 | 1 1 | 23 | | 0.664207 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.050830 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050830 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.050830 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.050830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.194783 Printed all double excitations greater than 0.045382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9143 % Double Excitation Contribution : 5.0857 % ||T1||/||T2|| : 4.3201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.658448 | | 3 2 | 2 1 | 24 | | -0.658446 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010572 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010812 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010572 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010812 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.014707 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.015934 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.035882 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.015189 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.016689 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.009603 | | 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | 0.010728 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.035882 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.016689 | | 1 2 3 1 | 1 2 1 2 | 58 25 | 2458 | -0.018594 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.009603 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.018594 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.035882 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.009603 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.016689 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.018594 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.014707 | | 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | -0.010728 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.015934 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.035882 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.009603 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.015189 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.016689 | | 3 1 1 2 | 2 23 2 1 | 25 69 | 6825 | -0.018594 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.028648 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.012931 | | 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | 0.013806 | | 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.012177 | | 4 1 2 2 | 1 2 1 1 | 47 48 | 4747 | -0.009153 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.028648 | | 4 1 2 2 | 10 12 1 1 | 56 58 | 5756 | -0.009153 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.012931 | | 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | 0.013806 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.028648 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.012931 | | 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | 0.013806 | | 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.012177 | | 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.012177 | | 4 1 2 2 | 1 21 1 1 | 47 67 | 6647 | -0.009153 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.028648 | | 1 1 3 2 | 34 12 1 1 | 91 58 | 5791 | 0.009153 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.012931 | | 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | -0.013806 | | 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.012177 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.022820 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.012251 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.015838 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.030641 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.014874 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.014641 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.010858 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.024260 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.010740 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.013359 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.024204 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | -0.014707 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.013029 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.013140 | | 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | 0.010274 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.016882 | | 4 1 1 1 | 1 13 1 2 | 1 56 | 13741 | 0.009543 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.022820 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.012251 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.011625 | | 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | 0.010826 | | 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.011197 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.018388 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.020787 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009763 | | 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | -0.012044 | | 3 1 2 1 | 9 3 1 2 | 31 46 | 13091 | -0.011625 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.016882 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.011625 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.015838 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.011893 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.010755 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.022820 | | 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | -0.009697 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.012251 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.041076 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.010740 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.009492 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.018197 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.016882 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.016882 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.010656 | | 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | -0.010826 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.018388 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.011893 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009763 | | 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | 0.012044 | | 4 2 1 2 | 7 5 1 1 | 7 91 | 16127 | -0.011625 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.010656 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.015838 | | 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.011197 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.010755 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.022820 | | 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | 0.009697 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.012251 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.024260 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.010740 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.013359 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.016882 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.013140 | | 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | -0.010274 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.016882 | | 3 2 2 2 | 23 14 1 1 | 45 100 | 16777 | -0.009543 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.015838 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.030642 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.014874 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.014641 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.020787 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.041076 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.010740 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.009492 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.018197 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.016882 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.010858 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.024204 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | 0.014707 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.013029 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.016882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.194848 Printed all double excitations greater than 0.009021 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= 0.504384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.501967 13.659214 2 0.504423 13.726055 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.849164987378174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6841 % Double Excitation Contribution : 5.3159 % ||T1||/||T2|| : 4.2204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.671507 | | 3 2 | 1 1 | 23 | | 0.671507 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053754 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062438 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053754 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.194611 Printed all double excitations greater than 0.046113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8685 % Double Excitation Contribution : 5.1315 % ||T1||/||T2|| : 4.2997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.664272 | | 3 2 | 1 1 | 23 | | 0.664272 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.050688 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050688 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.050688 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.050688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.194801 Printed all double excitations greater than 0.045306 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.501967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.501970 13.659298 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 -459.851618275261785 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 : 94.6850 % Double Excitation Contribution : 5.3150 % ||T1||/||T2|| : 4.2207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.671516 | | 3 2 | 1 1 | 23 | | 0.671516 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053755 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062436 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053755 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.194612 Printed all double excitations greater than 0.046109 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.524409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4892936995 13.3143588499 2 0.5056487783 13.7594031816 3 0.5236893673 14.2503125803 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.864294545397286 @@ 4 2 -459.847939466644959 @@ 4 3 -459.829898877646031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6218 % Double Excitation Contribution (+/-): 0.2771 % / 1.1011 % ||T1||/||T2|| : 8.4592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.667983 | | 2 3 | 2 1 | 47 | | -0.200097 | | 3 2 | 1 1 | 23 | | 0.667983 | | 3 2 | 2 1 | 24 | | -0.200097 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024330 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198617 Printed all double excitations greater than 0.023479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3720 % Double Excitation Contribution (+/-): 0.2976 % / 1.3305 % ||T1||/||T2|| : 7.7732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.679759 | | 3 2 | 1 1 | 23 | | -0.679759 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030491 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.198365 Printed all double excitations greater than 0.025519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7242 % Double Excitation Contribution (+/-): 0.2244 % / 1.0514 % ||T1||/||T2|| : 8.7967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.199859 | | 2 3 | 2 1 | 47 | | 0.658322 | | 3 2 | 1 1 | 23 | | 0.199859 | | 3 2 | 2 1 | 24 | | 0.658322 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.004609 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005609 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005415 | | 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.004609 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005609 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005415 | | 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | -0.005073 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.005609 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009984 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.006628 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | -0.009508 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.004690 | | 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | -0.005856 | | 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.007553 | | 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | -0.004579 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.006010 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.017941 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008454 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.004534 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.008782 | | 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | 0.004579 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.006010 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.017941 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.004534 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008454 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.008782 | | 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | 0.005073 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | 0.009508 | | 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.007553 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.005609 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.004690 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009984 | | 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | 0.005856 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.006628 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004832 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.016532 | | 4 1 2 2 | 10 12 1 1 | 56 58 | (-) 5756 | 0.005047 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.006939 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.007900 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.005269 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.016532 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.006939 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.006261 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.007900 | | 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.006231 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.005876 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.006231 | | 4 1 2 2 | 1 21 1 1 | 47 67 | (-) 6647 | 0.005047 | | 4 1 2 2 | 2 23 1 1 | 48 69 | (+) 6848 | 0.004990 | | 1 1 3 2 | 1 1 1 1 | 58 47 | (-) 4658 | 0.005465 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004832 | | 1 1 3 2 | 33 23 1 1 | 90 69 | (-) 6890 | 0.005465 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.007302 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.013981 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.014454 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.007753 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.007061 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.007214 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.012273 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004755 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006732 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.005636 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.011499 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.007000 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.006146 | | 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | 0.004815 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.006080 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006910 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.009282 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.007921 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.010065 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004919 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.005953 | | 3 1 2 1 | 9 3 1 2 | 31 46 | (-) 13091 | -0.005782 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008588 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.008391 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.005989 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.005298 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006873 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.011842 | | 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | -0.004861 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.006088 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.019339 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.008059 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005918 | | 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | -0.004557 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.006080 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.009282 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.005989 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004919 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.005953 | | 4 2 1 2 | 7 5 1 1 | 7 91 | (-) 16127 | 0.005782 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.007302 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.005298 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006873 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.011842 | | 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | -0.004861 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.006088 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006910 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.012273 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004755 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006732 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008588 | | 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | -0.004557 | | 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | 0.004815 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.008391 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.013981 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.014454 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.007753 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.007061 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.007214 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.007921 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.010065 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.019339 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.008059 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005918 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.005636 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.011499 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.007000 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.006146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198720 Printed all double excitations greater than 0.004518 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= 0.523689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489293 13.314342 2 0.505648 13.759384 3 0.523689 14.250302 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 -459.829899248472998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6218 % Double Excitation Contribution (+/-): 0.2771 % / 1.1011 % ||T1||/||T2|| : 8.4592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.667982 | | 2 3 | 2 1 | 47 | | -0.200098 | | 3 2 | 1 1 | 23 | | 0.667982 | | 3 2 | 2 1 | 24 | | -0.200098 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024330 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198617 Printed all double excitations greater than 0.023479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3720 % Double Excitation Contribution (+/-): 0.2976 % / 1.3305 % ||T1||/||T2|| : 7.7732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.679759 | | 3 2 | 1 1 | 23 | | -0.679759 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030491 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.198365 Printed all double excitations greater than 0.025519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7242 % Double Excitation Contribution (+/-): 0.2244 % / 1.0514 % ||T1||/||T2|| : 8.7967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.199858 | | 2 3 | 2 1 | 47 | | 0.658323 | | 3 2 | 1 1 | 23 | | 0.199858 | | 3 2 | 2 1 | 24 | | 0.658323 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.004609 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005609 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005415 | | 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.004609 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005609 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005415 | | 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | -0.005073 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.005609 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009984 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.006628 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | -0.009508 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.004690 | | 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | -0.005856 | | 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.007553 | | 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | -0.004579 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.006010 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.017941 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008454 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.004534 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.008782 | | 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | 0.004579 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.006010 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.017941 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.004534 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008454 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.008782 | | 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | 0.005073 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | 0.009508 | | 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.007553 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.005609 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.004690 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009984 | | 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | 0.005856 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.006628 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004832 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.016532 | | 4 1 2 2 | 10 12 1 1 | 56 58 | (-) 5756 | 0.005047 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.006939 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.007900 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.005269 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.016532 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.006939 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.006261 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.007900 | | 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.006231 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.005876 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.006231 | | 4 1 2 2 | 1 21 1 1 | 47 67 | (-) 6647 | 0.005047 | | 4 1 2 2 | 2 23 1 1 | 48 69 | (+) 6848 | 0.004990 | | 1 1 3 2 | 1 1 1 1 | 58 47 | (-) 4658 | 0.005465 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004832 | | 1 1 3 2 | 33 23 1 1 | 90 69 | (-) 6890 | 0.005465 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.007302 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.013981 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.014454 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.007753 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.007061 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.007214 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.012273 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004755 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006732 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.005636 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.011499 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.007000 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.006146 | | 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | 0.004815 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.006080 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006910 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.009282 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.007921 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.010065 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004919 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.005953 | | 3 1 2 1 | 9 3 1 2 | 31 46 | (-) 13091 | -0.005782 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008588 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.008391 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.005989 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.005298 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006873 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.011842 | | 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | -0.004861 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.006088 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.019339 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.008059 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005918 | | 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | -0.004557 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.006080 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.009282 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.005989 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004919 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.005953 | | 4 2 1 2 | 7 5 1 1 | 7 91 | (-) 16127 | 0.005782 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.007302 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.005298 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006873 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.011842 | | 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | -0.004861 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.006088 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006910 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.012273 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004755 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006732 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008588 | | 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | -0.004557 | | 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | 0.004815 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.008391 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.013981 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.014454 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.007753 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.007061 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.007214 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.007921 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.010065 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.019339 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.008059 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005918 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.005636 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.011499 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.007000 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.006146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198720 Printed all double excitations greater than 0.004518 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= 0.505648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489309 13.314772 2 0.505668 13.759922 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.847920407387164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6238 % Double Excitation Contribution (+/-): 0.2766 % / 1.0996 % ||T1||/||T2|| : 8.4654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.667990 | | 2 3 | 2 1 | 47 | | -0.200103 | | 3 2 | 1 1 | 23 | | 0.667989 | | 3 2 | 2 1 | 24 | | -0.200103 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024303 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198619 Printed all double excitations greater than 0.023462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3746 % Double Excitation Contribution (+/-): 0.2970 % / 1.3284 % ||T1||/||T2|| : 7.7796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.679773 | | 3 2 | 1 1 | 23 | | -0.679773 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030463 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.198368 Printed all double excitations greater than 0.025499 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.489309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489295 13.314407 Converged root to diff. 0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.864292786866258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6238 % Double Excitation Contribution (+/-): 0.2766 % / 1.0996 % ||T1||/||T2|| : 8.4654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.667990 | | 2 3 | 2 1 | 47 | | -0.200103 | | 3 2 | 1 1 | 23 | | 0.667989 | | 3 2 | 2 1 | 24 | | -0.200103 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024303 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198619 Printed all double excitations greater than 0.023462 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0982592738 Total MP2 energy: -460.3242292369 Total CC2 energy: -460.3250332414 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4181600 | 11.37871 | 91775.509 | 96.93 | | ^1A1 | 2 | 0.5071046 | 13.79902 | 111296.600 | 97.25 | | ^1A1 | 3 | 0.5480813 | 14.91405 | 120289.941 | 96.39 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3058786 | 8.32338 | 67132.599 | 99.41 | | ^3A1 | 2 | 0.4729593 | 12.86988 | 103802.567 | 99.26 | | ^3A1 | 3 | 0.4931498 | 13.41929 | 108233.860 | 99.11 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2536768 | 6.90290 | 55675.615 | 96.23 | | ^1B1 | 2 | 0.4274199 | 11.63069 | 93807.826 | 96.26 | | ^1B1 | 3 | 0.4719620 | 12.84274 | 103583.680 | 96.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2317858 | 6.30721 | 50871.113 | 99.01 | | ^3B1 | 2 | 0.4084325 | 11.11401 | 89640.571 | 98.95 | | ^3B1 | 3 | 0.4628883 | 12.59583 | 101592.233 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2536768 | 6.90290 | 55675.615 | 96.23 | | ^1B2 | 2 | 0.4274199 | 11.63069 | 93807.826 | 96.26 | | ^1B2 | 3 | 0.4719620 | 12.84274 | 103583.680 | 96.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2317858 | 6.30721 | 50871.113 | 99.01 | | ^3B2 | 2 | 0.4084325 | 11.11401 | 89640.571 | 98.95 | | ^3B2 | 3 | 0.4628883 | 12.59583 | 101592.233 | 98.90 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5071045 | 13.79902 | 111296.579 | 96.76 | | ^1A2 | 2 | 0.5097625 | 13.87134 | 111879.937 | 96.91 | | ^1A2 | 3 | 0.5507085 | 14.98554 | 120866.542 | 97.08 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4931492 | 13.41927 | 108233.737 | 99.11 | | ^3A2 | 2 | 0.5110907 | 13.90749 | 112171.450 | 98.97 | | ^3A2 | 3 | 0.5281300 | 14.37115 | 115911.144 | 99.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9068732496 2 ^1A1 -459.8179286157 3 ^1A1 -459.7769519369 1 ^3A1 -460.0191546114 2 ^3A1 -459.8520739422 3 ^3A1 -459.8318834859 1 ^1B1 -460.0713564716 2 ^1B1 -459.8976133320 3 ^1B1 -459.8530712627 1 ^3B1 -460.0932473953 2 ^3B1 -459.9166007437 3 ^3B1 -459.8621449629 1 ^1B2 -460.0713564716 2 ^1B2 -459.8976133320 3 ^1B2 -459.8530712627 1 ^3B2 -460.0932473953 2 ^3B2 -459.9166007437 3 ^3B2 -459.8621449629 1 ^1A2 -459.8179287107 2 ^1A2 -459.8152707335 3 ^1A2 -459.7743247514 1 ^3A2 -459.8318840471 2 ^3A2 -459.8139425032 3 ^3A2 -459.7969032064 Total SCF energy: -460.0982592738 Total RSTAR energy: -460.3250332414 Total CCSD energy: -460.3432484572 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4152849 | 11.30048 | 91144.495 | 95.38 | | ^1A1 | 2 | 0.5037241 | 13.70703 | 110554.670 | 96.20 | | ^1A1 | 3 | 0.5459105 | 14.85498 | 119813.510 | 95.11 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3034254 | 8.25663 | 66594.186 | 99.18 | | ^3A1 | 2 | 0.4709602 | 12.81548 | 103363.816 | 99.06 | | ^3A1 | 3 | 0.4905896 | 13.34962 | 107671.980 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2490995 | 6.77834 | 54671.020 | 94.02 | | ^1B1 | 2 | 0.4252691 | 11.57216 | 93335.787 | 95.16 | | ^1B1 | 3 | 0.4704190 | 12.80075 | 103245.046 | 95.68 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2289527 | 6.23012 | 50249.317 | 98.59 | | ^3B1 | 2 | 0.4066848 | 11.06646 | 89256.994 | 98.75 | | ^3B1 | 3 | 0.4618029 | 12.56630 | 101354.013 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2490995 | 6.77834 | 54671.020 | 94.02 | | ^1B2 | 2 | 0.4252691 | 11.57216 | 93335.787 | 95.16 | | ^1B2 | 3 | 0.4704190 | 12.80075 | 103245.046 | 95.68 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2289527 | 6.23012 | 50249.317 | 98.59 | | ^3B2 | 2 | 0.4066848 | 11.06646 | 89256.994 | 98.75 | | ^3B2 | 3 | 0.4618029 | 12.56630 | 101354.013 | 98.73 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5037240 | 13.70703 | 110554.631 | 95.60 | | ^1A2 | 2 | 0.5061881 | 13.77408 | 111095.440 | 95.79 | | ^1A2 | 3 | 0.5452950 | 14.83823 | 119678.429 | 95.72 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4905892 | 13.34961 | 107671.881 | 98.88 | | ^3A2 | 2 | 0.5071118 | 13.79922 | 111298.183 | 98.69 | | ^3A2 | 3 | 0.5244093 | 14.26990 | 115094.529 | 98.95 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9279635787 2 ^1A1 -459.8395243145 3 ^1A1 -459.7973379348 1 ^3A1 -460.0398230163 2 ^3A1 -459.8722882553 3 ^3A1 -459.8526588127 1 ^1B1 -460.0941489576 2 ^1B1 -459.9179793165 3 ^1B1 -459.8728294106 1 ^3B1 -460.1142957187 2 ^3B1 -459.9365636645 3 ^3B1 -459.8814455885 1 ^1B2 -460.0941489576 2 ^1B2 -459.9179793165 3 ^1B2 -459.8728294106 1 ^3B2 -460.1142957187 2 ^3B2 -459.9365636645 3 ^3B2 -459.8814455885 1 ^1A2 -459.8395244921 2 ^1A2 -459.8370603831 3 ^1A2 -459.7979534084 1 ^3A2 -459.8526592642 2 ^3A2 -459.8361366169 3 ^3A2 -459.8188391913 Total SCF energy: -460.0982592738 Total RSTAR energy: -460.3432484572 Total CC3 energy: -460.3535882449 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4126957 | 11.23002 | 90576.231 | 94.51 | | ^1A1 | 2 | 0.5019708 | 13.65932 | 110169.856 | 95.41 | | ^1A1 | 3 | 0.5432950 | 14.78381 | 119239.471 | 93.78 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3038246 | 8.26749 | 66681.783 | 99.05 | | ^3A1 | 2 | 0.4702785 | 12.79693 | 103214.189 | 98.86 | | ^3A1 | 3 | 0.4893207 | 13.31509 | 107393.484 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2454906 | 6.68014 | 53878.953 | 92.73 | | ^1B1 | 2 | 0.4229063 | 11.50787 | 92817.200 | 94.03 | | ^1B1 | 3 | 0.4681725 | 12.73962 | 102751.982 | 94.66 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2266471 | 6.16738 | 49743.282 | 98.29 | | ^3B1 | 2 | 0.4052103 | 11.02633 | 88933.388 | 98.43 | | ^3B1 | 3 | 0.4599094 | 12.51477 | 100938.439 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2454906 | 6.68014 | 53878.953 | 92.73 | | ^1B2 | 2 | 0.4229063 | 11.50787 | 92817.200 | 94.03 | | ^1B2 | 3 | 0.4681725 | 12.73962 | 102751.982 | 94.66 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2266471 | 6.16738 | 49743.282 | 98.29 | | ^3B2 | 2 | 0.4052103 | 11.02633 | 88933.388 | 98.43 | | ^3B2 | 3 | 0.4599094 | 12.51477 | 100938.439 | 98.36 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5019700 | 13.65930 | 110169.673 | 94.68 | | ^1A2 | 2 | 0.5044233 | 13.72606 | 110708.107 | 94.87 | | ^1A2 | 3 | 0.5439822 | 14.80251 | 119390.293 | 94.91 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4892955 | 13.31441 | 107387.939 | 98.62 | | ^3A2 | 2 | 0.5056678 | 13.75992 | 110981.261 | 98.37 | | ^3A2 | 3 | 0.5236890 | 14.25030 | 114936.448 | 98.72 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9408925671 2 ^1A1 -459.8516174430 3 ^1A1 -459.8102932356 1 ^3A1 -460.0497636846 2 ^3A1 -459.8833097939 3 ^3A1 -459.8642675246 1 ^1B1 -460.1080976684 2 ^1B1 -459.9306819587 3 ^1B1 -459.8854157612 1 ^3B1 -460.1269411727 2 ^3B1 -459.9483779116 3 ^3B1 -459.8936788737 1 ^1B2 -460.1080976684 2 ^1B2 -459.9306819587 3 ^1B2 -459.8854157612 1 ^3B2 -460.1269411727 2 ^3B2 -459.9483779116 3 ^3B2 -459.8936788737 1 ^1A2 -459.8516182753 2 ^1A2 -459.8491649874 3 ^1A2 -459.8096060395 1 ^3A2 -459.8642927869 2 ^3A2 -459.8479204074 3 ^3A2 -459.8298992485 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 8994.083 2709.053 Date and time (Linux) : Wed Jan 22 19:24:00 2020 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 29 minutes 58 seconds Total wall time used in DALTON: 45 minutes 10 seconds Date and time (Linux) : Wed Jan 22 19:24:00 2020 Host name : nazare086.cluster