************************************************************************ *************** 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 18:59:59 2020 Host name : nazare065.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.02801329 Isotope 1 1 : 0.00000000 0.00000000 -0.97198671 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 -0.9719867132 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0280132868 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.274314 0.000000 1.000000 0.000000 IC 0.274314 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1842338.70 MHz ( 61.453804 cm-1) @ Nuclear repulsion energy : 17.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 48 25 25 11 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H s 4 5 H pz 7 6 H pz 10 7 H pz 13 8 H dxx 14 9 H dyy 17 10 H dzz 19 11 H dxx 20 12 H dyy 23 13 H dzz 25 14 H fxxz 28 15 H fyyz 33 16 H fzzz 35 17 Cl s 36 18 Cl s 37 19 Cl s 38 20 Cl s 39 21 Cl s 40 22 Cl s 41 23 Cl pz 44 24 Cl pz 47 25 Cl pz 50 26 Cl pz 53 27 Cl pz 56 28 Cl dxx 57 29 Cl dyy 60 30 Cl dzz 62 31 Cl dxx 63 32 Cl dyy 66 33 Cl dzz 68 34 Cl dxx 69 35 Cl dyy 72 36 Cl dzz 74 37 Cl fxxz 77 38 Cl fyyz 82 39 Cl fzzz 84 40 Cl fxxz 87 41 Cl fyyz 92 42 Cl fzzz 94 43 Cl g500 95 44 Cl g500 98 45 Cl g500 100 46 Cl g500 105 47 Cl g500 107 48 Cl g500 109 Symmetry B1 ( 2) 49 H px 5 50 H px 8 51 H px 11 52 H dxz 16 53 H dxz 22 54 H fxxx 26 55 H fxyy 29 56 H fxzz 31 57 Cl px 42 58 Cl px 45 59 Cl px 48 60 Cl px 51 61 Cl px 54 62 Cl dxz 59 63 Cl dxz 65 64 Cl dxz 71 65 Cl fxxx 75 66 Cl fxyy 78 67 Cl fxzz 80 68 Cl fxxx 85 69 Cl fxyy 88 70 Cl fxzz 90 71 Cl g500 97 72 Cl g500 102 73 Cl g500 104 Symmetry B2 ( 3) 74 H py 6 75 H py 9 76 H py 12 77 H dyz 18 78 H dyz 24 79 H fxxy 27 80 H fyyy 32 81 H fyzz 34 82 Cl py 43 83 Cl py 46 84 Cl py 49 85 Cl py 52 86 Cl py 55 87 Cl dyz 61 88 Cl dyz 67 89 Cl dyz 73 90 Cl fxxy 76 91 Cl fyyy 81 92 Cl fyzz 83 93 Cl fxxy 86 94 Cl fyyy 91 95 Cl fyzz 93 96 Cl g500 99 97 Cl g500 106 98 Cl g500 108 Symmetry A2 ( 4) 99 H dxy 15 100 H dxy 21 101 H fxyz 30 102 Cl dxy 58 103 Cl dxy 64 104 Cl dxy 70 105 Cl fxyz 79 106 Cl fxyz 89 107 Cl g500 96 108 Cl g500 101 109 Cl g500 103 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -0.49576084 -1.26009828 -4.20323542 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 1.85 seconds Total CPU time used in HERMIT: 2.16 seconds Total wall time used in HERMIT: 0.56 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 -104.886218 -10.749217 -8.079595 -2.675813 -0.598615 -0.234329 -0.222224 -0.024543 -0.005593 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 19:00:00 2020 Host name : nazare065.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.81 seconds WALL time used in FORMSUP is 0.23 seconds @ 1 -457.623482673 3.52D+00 -4.58D+02 5 2 2 0 Virial theorem: -V/T = 1.994693 @ MULPOP H 1.47; Cl -1.47; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -458.071159186 9.18D-01 -4.48D-01 5 2 2 0 Virial theorem: -V/T = 1.983773 @ MULPOP H 1.34; Cl -1.34; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -458.097849333 1.84D-01 -2.67D-02 5 2 2 0 Virial theorem: -V/T = 1.987007 @ MULPOP H 1.26; Cl -1.26; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -458.100766361 4.99D-02 -2.92D-03 5 2 2 0 Virial theorem: -V/T = 1.986631 @ MULPOP H 1.35; Cl -1.35; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -458.101056405 1.01D-02 -2.90D-04 5 2 2 0 Virial theorem: -V/T = 1.986658 @ MULPOP H 1.38; Cl -1.38; ----------------------------------------------------------------------------- @ 6 -458.101072519 2.53D-03 -1.61D-05 5 2 2 0 Virial theorem: -V/T = 1.986653 @ MULPOP H 1.38; Cl -1.38; ----------------------------------------------------------------------------- @ 7 -458.101073544 4.27D-04 -1.02D-06 5 2 2 0 Virial theorem: -V/T = 1.986656 @ MULPOP H 1.38; Cl -1.38; ----------------------------------------------------------------------------- @ 8 -458.101073563 9.83D-05 -1.99D-08 5 2 2 0 Virial theorem: -V/T = 1.986654 @ MULPOP H 1.38; Cl -1.38; ----------------------------------------------------------------------------- @ 9 -458.101073564 7.74D-06 -8.89D-10 5 2 2 0 Virial theorem: -V/T = 1.986654 @ MULPOP H 1.38; Cl -1.38; ----------------------------------------------------------------------------- @ 10 -458.101073564 7.66D-07 -6.71D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -458.101073564385 7.66D-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 -104.84289967 -10.66948693 -8.18081159 -1.32457010 -0.71258907 0.11191707 0.21744744 0.34652158 0.50601035 0.53218117 0.71900462 0.89143793 0.98296297 1.30947500 1.44104312 1.47391648 1.64522113 1.83128070 2.18795360 2.26176653 2.69476769 2.73793360 3.04656933 3.92350590 3.96972308 2 B1 -8.09188406 -0.50484834 0.28257171 0.47425282 0.91727064 1.06134264 1.31721825 1.54625964 1.89918011 2.28651773 2.53665206 3.45623985 3.85745843 4.15167172 4.27035349 4.71993942 5.26742200 6.17182877 7.19352405 7.64553709 8.48886074 9.51277907 3 B2 -8.09188406 -0.50484834 0.28257171 0.47425282 0.91727064 1.06134264 1.31721825 1.54625964 1.89918011 2.28651773 2.53665206 3.45623985 3.85745843 4.15167172 4.27035349 4.71993942 5.26742200 6.17182877 7.19352405 7.64553709 8.48886074 9.51277907 4 A2 0.50601035 1.44104312 1.47391648 2.69476769 3.92350590 3.96972308 4.11313032 4.96509963 7.44118751 8.69053534 10.26870658 E(LUMO) : 0.11191707 au (symmetry 1) - E(HOMO) : -0.50484834 au (symmetry 2) ------------------------------------------ gap : 0.61676541 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.360 0.368 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -458.101073564385 @ Nuclear repulsion: 17.000000000000 @ Electronic energy: -475.101073564385 @ Final gradient norm: 0.000000766228 Date and time (Linux) : Wed Jan 22 19:00:00 2020 Host name : nazare065.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 -0.0006 -0.1770 -0.3034 1.3387 0.9649 0.1682 0.4388 2 H :s 0.0038 0.2216 0.3325 -0.2957 -0.1154 2.8316 8.2343 3 H :s 0.0008 0.2249 0.3541 -0.8897 -0.4462 8.5912 36.9364 4 H :s 0.0002 0.0528 0.0880 -0.3944 -0.3295 -6.6091 1.4906 5 H :pz -0.0003 -0.0397 -0.0661 0.0657 0.0556 -0.1309 0.0495 6 H :pz 0.0016 0.1331 0.2049 -0.1194 -0.0931 1.2045 1.5772 7 H :pz -0.0000 0.0316 0.0486 -0.0578 -0.0401 1.0835 6.2111 8 H :dxx -0.0000 0.0016 0.0034 -0.0066 -0.0074 -0.0194 -0.0070 9 H :dyy -0.0000 0.0016 0.0034 -0.0066 -0.0074 -0.0194 -0.0070 10 H :dzz -0.0000 -0.0060 -0.0099 0.0093 0.0078 0.0202 -0.0057 11 H :dxx 0.0002 0.0106 0.0169 -0.0211 -0.0189 0.0938 0.3992 12 H :dyy 0.0002 0.0106 0.0169 -0.0211 -0.0189 0.0938 0.3992 13 H :dzz 0.0002 0.0181 0.0285 -0.0216 -0.0203 0.1121 0.5659 14 H :fxxz -0.0001 -0.0072 -0.0114 0.0102 0.0089 -0.0803 0.0297 15 H :fyyz -0.0001 -0.0072 -0.0114 0.0102 0.0089 -0.0803 0.0297 16 H :fzzz -0.0001 -0.0094 -0.0150 0.0141 0.0128 -0.0700 0.0141 17 Cl :s 1.0000 -0.0003 0.0003 -0.0008 -0.0007 0.0027 -0.0030 18 Cl :s 0.0001 -1.0106 0.0445 -0.0284 -0.0172 0.0535 -0.0637 19 Cl :s -0.0002 -0.0442 -0.0142 0.9167 -0.3825 0.3762 -0.2742 20 Cl :s -0.0014 -0.1159 -0.1826 0.0207 -0.0550 -2.5450 1.2533 21 Cl :s -0.0021 -0.1260 -0.1605 0.1359 -0.0004 -11.2501 -40.0637 22 Cl :s -0.0002 0.0159 0.0241 -0.1598 -0.0712 16.0956 -1.0097 23 Cl :pz -0.0068 -0.0008 0.9506 -0.0102 0.0133 0.0808 0.0630 24 Cl :pz -0.0224 -0.1307 -0.1355 -0.6316 -1.0123 0.2232 -0.0762 25 Cl :pz 0.0148 0.1298 0.1452 0.0973 0.0307 -0.1217 3.6344 26 Cl :pz 0.0127 0.1140 0.1244 0.2922 0.3812 7.5686 11.2257 27 Cl :pz 0.0051 0.0314 0.0325 0.1296 0.1192 -1.7218 3.0984 28 Cl :dxx -0.0001 0.0067 0.0028 -0.0165 -0.0251 -0.0123 0.0110 29 Cl :dyy -0.0001 0.0067 0.0028 -0.0165 -0.0251 -0.0123 0.0110 30 Cl :dzz -0.0002 0.0095 0.0098 0.0422 0.0505 -0.0952 0.1018 31 Cl :dxx 0.0004 -0.0245 -0.0427 0.0584 0.0609 -0.1367 0.8428 32 Cl :dyy 0.0004 -0.0245 -0.0427 0.0584 0.0609 -0.1367 0.8428 33 Cl :dzz -0.0001 -0.0605 -0.1046 0.0477 -0.0023 -0.3894 -0.7871 34 Cl :dxx 0.0001 -0.0051 -0.0118 0.0164 -0.0191 -2.0431 -1.5190 35 Cl :dyy 0.0001 -0.0051 -0.0118 0.0164 -0.0191 -2.0431 -1.5190 36 Cl :dzz -0.0001 -0.0112 -0.0202 0.0397 0.0129 -2.4709 -3.4869 37 Cl :fxxz -0.0005 0.0019 0.0063 -0.0103 -0.0079 -0.0700 -0.0051 38 Cl :fyyz -0.0005 0.0019 0.0063 -0.0103 -0.0079 -0.0700 -0.0051 39 Cl :fzzz -0.0005 0.0029 0.0083 -0.0215 -0.0164 -0.0321 0.0518 40 Cl :fxxz -0.0002 0.0015 0.0045 -0.0215 -0.0305 -0.5267 0.0775 41 Cl :fyyz -0.0002 0.0015 0.0045 -0.0215 -0.0305 -0.5267 0.0775 42 Cl :fzzz -0.0001 0.0022 0.0053 -0.0254 -0.0324 -0.4478 0.3043 44 Cl :g500 -0.0000 0.0042 0.0051 -0.0096 -0.0129 -0.0189 0.0180 45 Cl :g500 -0.0001 0.0057 0.0083 -0.0045 -0.0030 -0.0355 0.0692 47 Cl :g500 -0.0001 0.0057 0.0083 -0.0045 -0.0030 -0.0355 0.0692 48 Cl :g500 -0.0000 0.0038 0.0060 0.0022 0.0047 -0.0332 0.0563 Orbital 8 9 10 11 12 13 14 1 H :s -0.3052 0.0000 -0.1022 -0.9452 -0.5365 0.9591 0.8841 2 H :s 6.1507 -0.0000 3.8694 17.7753 4.9645 17.6954 -3.3860 3 H :s 18.3525 -0.0000 0.7286 119.7256 -26.7061 56.5824 25.6913 4 H :s -6.4515 0.0000 -8.3245 0.7199 1.9173 -5.1940 7.3173 5 H :pz -0.2341 0.0000 -0.3316 -0.2803 0.2461 -0.2379 0.6994 6 H :pz 2.4604 -0.0000 2.4544 2.4052 2.7677 5.8831 -3.8258 7 H :pz 3.6113 -0.0000 -0.9875 15.3290 3.2780 11.5049 6.9383 8 H :dxx 0.0021 0.0017 -0.0464 -0.0450 0.0457 -0.0138 0.0636 9 H :dyy 0.0021 -0.0017 -0.0464 -0.0450 0.0457 -0.0138 0.0636 10 H :dzz 0.0278 -0.0000 0.0469 0.0129 -0.1331 0.1008 -0.0077 11 H :dxx 0.4108 0.0542 -0.0415 1.3548 -0.7731 1.1167 0.5401 12 H :dyy 0.4108 -0.0542 -0.0415 1.3548 -0.7731 1.1167 0.5401 13 H :dzz 0.6688 -0.0000 -0.0620 0.9273 0.2445 1.8948 0.8198 14 H :fxxz -0.0843 0.0083 -0.1990 -0.1550 0.2348 -0.1024 0.3653 15 H :fyyz -0.0843 -0.0083 -0.1990 -0.1550 0.2348 -0.1024 0.3653 16 H :fzzz -0.0876 0.0000 -0.1716 -0.1483 0.1434 -0.1016 0.3482 17 Cl :s 0.0115 0.0000 0.0066 -0.0123 -0.0027 0.0177 -0.0205 18 Cl :s 0.1949 0.0000 0.1047 -0.2290 -0.0390 0.3236 -0.4304 19 Cl :s 0.3153 0.0000 -0.0375 -0.6470 -0.1294 1.3409 -1.6467 20 Cl :s -5.9751 -0.0000 -8.5349 14.2910 -10.1907 -12.6954 21.7132 21 Cl :s -23.7545 0.0000 -2.0440-128.1328 26.5327 -61.5978 -41.5413 22 Cl :s 26.9597 -0.0000 30.4295 0.1014 -8.4139 31.3068 -36.0405 23 Cl :pz -0.1061 0.0000 0.2160 0.4346 0.1150 -0.2539 -0.4063 24 Cl :pz -0.4873 0.0000 0.9062 1.9481 0.6878 -0.6123 -1.2085 25 Cl :pz 2.4439 0.0000 -1.0000 -1.6795 14.1606 8.3854 2.4731 26 Cl :pz 7.9446 -0.0000 10.2255 63.7579 -47.4475 20.9441 -6.0273 27 Cl :pz -1.4377 -0.0000 -3.6682 2.5722 1.1130 -0.4298 4.1211 28 Cl :dxx -0.0354 -0.0779 -0.0858 0.2902 -0.0961 -0.1829 0.0613 29 Cl :dyy -0.0354 0.0779 -0.0858 0.2902 -0.0961 -0.1829 0.0613 30 Cl :dzz -0.2546 -0.0000 -0.1650 -0.2818 0.5113 -0.1146 0.6968 31 Cl :dxx -0.4178 -0.0780 -0.7852 2.4659 -0.0500 -0.1736 2.8400 32 Cl :dyy -0.4178 0.0780 -0.7852 2.4659 -0.0500 -0.1736 2.8400 33 Cl :dzz -0.9014 0.0000 -1.1992 1.0105 -4.0789 -2.3818 3.3821 34 Cl :dxx -3.9409 -0.4877 -3.8741 -4.3087 1.6886 -7.2003 5.0348 35 Cl :dyy -3.9409 0.4877 -3.8741 -4.3087 1.6886 -7.2003 5.0348 36 Cl :dzz -5.2181 0.0000 -3.4212 -12.3925 6.8027 -10.2378 3.0998 37 Cl :fxxz -0.0341 0.0141 -0.1650 -0.1830 0.2136 -0.0831 0.2619 38 Cl :fyyz -0.0341 -0.0141 -0.1650 -0.1830 0.2136 -0.0831 0.2619 39 Cl :fzzz -0.0170 0.0000 -0.0786 0.0061 0.3168 -0.0665 0.0440 40 Cl :fxxz -0.1445 0.0303 -1.1422 -2.6392 3.8511 0.0019 1.8670 41 Cl :fyyz -0.1445 -0.0303 -1.1422 -2.6392 3.8511 0.0019 1.8670 42 Cl :fzzz -0.0304 0.0000 -1.0598 -1.7211 3.3180 0.3143 1.7882 43 Cl :g500 -0.0149 0.0080 -0.0384 0.0870 -0.0195 -0.0534 0.0534 44 Cl :g500 -0.0298 -0.0000 -0.0769 0.1740 -0.0389 -0.1068 0.1067 45 Cl :g500 -0.0618 -0.0020 -0.0906 0.0190 0.3151 -0.0769 0.1735 46 Cl :g500 -0.0149 -0.0080 -0.0384 0.0870 -0.0195 -0.0534 0.0534 47 Cl :g500 -0.0618 0.0020 -0.0906 0.0190 0.3151 -0.0769 0.1735 48 Cl :g500 -0.0430 -0.0000 -0.0676 -0.1269 0.3787 -0.0001 0.1627 Orbital 15 8 H :dxx -0.0107 9 H :dyy 0.0107 11 H :dxx -0.3481 12 H :dyy 0.3481 14 H :fxxz -0.0379 15 H :fyyz 0.0379 28 Cl :dxx -0.4047 29 Cl :dyy 0.4047 31 Cl :dxx 0.9340 32 Cl :dyy -0.9340 34 Cl :dxx 0.5027 35 Cl :dyy -0.5027 37 Cl :fxxz -0.0471 38 Cl :fyyz 0.0471 40 Cl :fxxz -0.3335 41 Cl :fyyz 0.3335 43 Cl :g500 -0.1405 45 Cl :g500 -0.0893 46 Cl :g500 0.1405 47 Cl :g500 0.0893 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0076 -0.0295 -0.4515 -0.1797 -0.4086 -1.2982 0.2415 2 H :px -0.0028 0.0268 2.3868 -0.2829 5.1966 7.5392 1.7997 3 H :px 0.0030 -0.0164 0.3579 -0.6299 12.0405 3.1300 2.1856 4 H :dxz 0.0037 -0.0050 0.0200 -0.0422 0.1438 0.0838 0.1327 5 H :dxz 0.0021 0.0008 0.3207 -0.3488 1.7246 1.0941 1.3178 6 H :fxxx 0.0010 -0.0048 -0.1654 -0.0561 -0.1745 -0.4909 0.0810 7 H :fxyy 0.0010 -0.0048 -0.1654 -0.0561 -0.1745 -0.4909 0.0810 8 H :fxzz 0.0019 -0.0052 -0.1589 -0.0670 -0.0960 -0.4693 0.1456 9 Cl :px 0.9595 0.0042 -0.8030 0.1516 -0.1505 -2.0360 -0.3955 10 Cl :px -0.1370 -0.9989 -3.2322 0.5630 -0.6373 -6.2804 -1.2899 11 Cl :px 0.0638 0.0001 3.7435 0.0032 -2.3440 10.3094 -0.1058 12 Cl :px 0.0735 0.0261 -9.5621 1.8073 -12.5549 -29.4943 -7.0315 13 Cl :px 0.0303 0.0075 2.9707 -0.2769 -0.2213 3.7404 0.5797 14 Cl :dxz -0.0130 0.0247 0.0777 0.2013 0.1137 0.0690 0.8165 15 Cl :dxz 0.0517 -0.0457 0.4710 -0.8894 3.0775 2.0311 1.2460 16 Cl :dxz -0.0005 0.0111 0.1585 0.8271 4.9039 1.3732 -0.4957 17 Cl :fxxx -0.0020 -0.0004 0.0417 -0.0249 0.0760 0.1319 0.0986 18 Cl :fxyy -0.0020 -0.0004 0.0417 -0.0249 0.0760 0.1319 0.0986 19 Cl :fxzz -0.0034 -0.0001 -0.0340 0.0763 -0.2081 -0.1136 -0.2198 20 Cl :fxxx -0.0010 -0.0004 1.1512 -0.1869 0.4865 3.4624 0.7444 21 Cl :fxyy -0.0010 -0.0004 1.1512 -0.1869 0.4865 3.4624 0.7444 22 Cl :fxzz -0.0010 -0.0046 1.0198 -0.1691 -0.4180 2.9058 0.6277 23 Cl :g500 -0.0051 0.0063 0.0073 0.0504 -0.1052 -0.0377 0.1208 24 Cl :g500 -0.0051 0.0063 0.0073 0.0504 -0.1052 -0.0377 0.1208 25 Cl :g500 -0.0048 0.0056 0.0273 0.0354 -0.0091 0.0408 0.1686 Orbital 8 9 10 11 12 1 H :px 0.0000 -0.8967 0.1257 -0.3460 0.6515 2 H :px -0.0000 8.7048 -0.2842 -2.8361 7.5691 3 H :px 0.0000 11.5113 0.0119 -4.6904 5.3536 4 H :dxz -0.0000 0.1378 0.0332 -0.2249 0.3701 5 H :dxz 0.0000 1.2992 0.0441 -4.2672 1.8520 6 H :fxxx 0.0013 -0.3181 0.0293 -0.0698 0.2027 7 H :fxyy -0.0038 -0.3181 0.0293 -0.0698 0.2027 8 H :fxzz 0.0000 -0.3669 0.0448 -0.3757 0.1633 9 Cl :px -0.0000 0.5934 0.9281 0.5179 0.7712 10 Cl :px -0.0000 2.0161 4.4007 1.7731 2.5229 11 Cl :px 0.0000 -3.7692 -11.3466 3.3537 -7.8852 12 Cl :px 0.0000 -14.7286 30.7728 9.3647 -6.2540 13 Cl :px 0.0000 -0.6265 -2.6805 -0.5213 -0.7276 14 Cl :dxz -0.0000 0.0187 0.0536 0.3813 -0.3686 15 Cl :dxz 0.0000 4.4887 -0.0661 -4.8900 7.0619 16 Cl :dxz 0.0000 4.7372 -0.0483 -0.8829 1.1991 17 Cl :fxxx 0.0207 0.0832 -0.1728 -0.1882 0.1290 18 Cl :fxyy -0.0622 0.0832 -0.1728 -0.1882 0.1290 19 Cl :fxzz -0.0000 -0.4261 -0.1794 0.1874 -0.6864 20 Cl :fxxx -0.2166 0.8650 -4.1756 -0.8298 0.3099 21 Cl :fxyy 0.6498 0.8650 -4.1756 -0.8298 0.3099 22 Cl :fxzz -0.0000 -1.6220 -4.1559 -1.2565 -1.1417 23 Cl :g500 0.0019 -0.1652 0.0098 0.3064 -0.2015 24 Cl :g500 -0.0058 -0.1652 0.0098 0.3064 -0.2015 25 Cl :g500 -0.0000 0.0781 0.0091 0.3488 0.1149 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0076 -0.0295 -0.4515 -0.1797 -0.4086 -1.2982 0.2415 2 H :py -0.0028 0.0268 2.3868 -0.2829 5.1966 7.5392 1.7997 3 H :py 0.0030 -0.0164 0.3579 -0.6299 12.0405 3.1300 2.1856 4 H :dyz 0.0037 -0.0050 0.0200 -0.0422 0.1438 0.0838 0.1327 5 H :dyz 0.0021 0.0008 0.3207 -0.3488 1.7246 1.0941 1.3178 6 H :fxxy 0.0010 -0.0048 -0.1654 -0.0561 -0.1745 -0.4909 0.0810 7 H :fyyy 0.0010 -0.0048 -0.1654 -0.0561 -0.1745 -0.4909 0.0810 8 H :fyzz 0.0019 -0.0052 -0.1589 -0.0670 -0.0960 -0.4693 0.1456 9 Cl :py 0.9595 0.0042 -0.8030 0.1516 -0.1505 -2.0360 -0.3955 10 Cl :py -0.1370 -0.9989 -3.2322 0.5630 -0.6373 -6.2804 -1.2899 11 Cl :py 0.0638 0.0001 3.7435 0.0032 -2.3440 10.3094 -0.1058 12 Cl :py 0.0735 0.0261 -9.5621 1.8073 -12.5549 -29.4943 -7.0315 13 Cl :py 0.0303 0.0075 2.9707 -0.2769 -0.2213 3.7404 0.5797 14 Cl :dyz -0.0130 0.0247 0.0777 0.2013 0.1137 0.0690 0.8165 15 Cl :dyz 0.0517 -0.0457 0.4710 -0.8894 3.0775 2.0311 1.2460 16 Cl :dyz -0.0005 0.0111 0.1585 0.8271 4.9039 1.3732 -0.4957 17 Cl :fxxy -0.0020 -0.0004 0.0417 -0.0249 0.0760 0.1319 0.0986 18 Cl :fyyy -0.0020 -0.0004 0.0417 -0.0249 0.0760 0.1319 0.0986 19 Cl :fyzz -0.0034 -0.0001 -0.0340 0.0763 -0.2081 -0.1136 -0.2198 20 Cl :fxxy -0.0010 -0.0004 1.1512 -0.1869 0.4865 3.4624 0.7444 21 Cl :fyyy -0.0010 -0.0004 1.1512 -0.1869 0.4865 3.4624 0.7444 22 Cl :fyzz -0.0010 -0.0046 1.0198 -0.1691 -0.4180 2.9058 0.6277 23 Cl :g500 -0.0051 0.0063 0.0073 0.0504 -0.1052 -0.0377 0.1208 24 Cl :g500 -0.0051 0.0063 0.0073 0.0504 -0.1052 -0.0377 0.1208 25 Cl :g500 -0.0048 0.0056 0.0273 0.0354 -0.0091 0.0408 0.1686 Orbital 8 9 10 11 12 1 H :py -0.0000 -0.8967 0.1257 -0.3460 0.6515 2 H :py 0.0000 8.7048 -0.2842 -2.8361 7.5691 3 H :py 0.0000 11.5113 0.0119 -4.6904 5.3536 4 H :dyz 0.0000 0.1378 0.0332 -0.2249 0.3701 5 H :dyz 0.0000 1.2992 0.0441 -4.2672 1.8520 6 H :fxxy -0.0038 -0.3181 0.0293 -0.0698 0.2027 7 H :fyyy 0.0013 -0.3181 0.0293 -0.0698 0.2027 8 H :fyzz -0.0000 -0.3669 0.0448 -0.3757 0.1633 9 Cl :py 0.0000 0.5934 0.9281 0.5179 0.7712 10 Cl :py 0.0000 2.0161 4.4007 1.7731 2.5229 11 Cl :py -0.0000 -3.7692 -11.3466 3.3537 -7.8852 12 Cl :py -0.0000 -14.7286 30.7728 9.3647 -6.2540 13 Cl :py -0.0000 -0.6265 -2.6805 -0.5213 -0.7276 14 Cl :dyz -0.0000 0.0187 0.0536 0.3813 -0.3686 15 Cl :dyz 0.0000 4.4887 -0.0661 -4.8900 7.0619 16 Cl :dyz 0.0000 4.7372 -0.0483 -0.8829 1.1991 17 Cl :fxxy -0.0622 0.0832 -0.1728 -0.1882 0.1290 18 Cl :fyyy 0.0207 0.0832 -0.1728 -0.1882 0.1290 19 Cl :fyzz -0.0000 -0.4261 -0.1794 0.1874 -0.6864 20 Cl :fxxy 0.6498 0.8650 -4.1756 -0.8298 0.3099 21 Cl :fyyy -0.2166 0.8650 -4.1756 -0.8298 0.3099 22 Cl :fyzz -0.0000 -1.6220 -4.1559 -1.2565 -1.1417 23 Cl :g500 -0.0058 -0.1652 0.0098 0.3064 -0.2015 24 Cl :g500 0.0019 -0.1652 0.0098 0.3064 -0.2015 25 Cl :g500 -0.0000 0.0781 0.0091 0.3488 0.1149 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy -0.0034 -0.0213 -0.0058 0.1210 0.0000 0.0529 -0.0688 2 H :dxy -0.1083 -0.6962 0.8238 4.2821 0.0000 0.2515 -0.6561 3 H :fxyz -0.0166 -0.0758 0.0475 0.4813 0.0000 0.0754 0.0776 4 Cl :dxy 0.1559 -0.8094 -0.3960 -0.4174 0.0000 -0.4009 -0.0008 5 Cl :dxy 0.1560 1.8681 0.2723 -2.3750 -0.0000 -2.6668 -0.0243 6 Cl :dxy 0.9753 1.0054 0.3165 -0.3140 0.0000 -0.6182 -0.0015 7 Cl :fxyz -0.0282 -0.0942 0.0395 0.7169 0.0000 0.1887 0.8488 8 Cl :fxyz -0.0605 -0.6670 1.3438 1.7292 0.0000 0.0342 -0.8308 9 Cl :g500 -0.0159 -0.2811 -0.1160 0.0005 -0.2887 0.4562 -0.0238 10 Cl :g500 -0.0159 -0.2811 -0.1160 0.0005 0.2887 0.4562 -0.0238 11 Cl :g500 0.0040 -0.1786 -0.2441 -0.4044 0.0000 0.2512 0.6073 Orbital 8 9 10 1 H :dxy 0.3362 -0.2156 -0.0927 2 H :dxy 4.0382 2.7384 0.3450 3 H :fxyz 0.4747 1.8062 0.1064 4 Cl :dxy -0.1102 0.0657 -7.4861 5 Cl :dxy -2.4265 -5.2676 26.0096 6 Cl :dxy -0.1591 -0.1037 -0.3654 7 Cl :fxyz 1.8268 0.8994 0.0514 8 Cl :fxyz 1.1629 0.7146 0.1221 9 Cl :g500 0.1007 0.3683 -2.6750 10 Cl :g500 0.1007 0.3683 -2.6750 11 Cl :g500 -1.1628 0.2652 -2.7047 Total CPU time used in SIRIUS : 1.44 seconds Total wall time used in SIRIUS : 0.39 seconds Date and time (Linux) : Wed Jan 22 19:00:00 2020 Host name : nazare065.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster MP2 energy : -458.4741810329734335 Iter. 1: Coupled cluster CC2 energy : -458.4741535539990309 Iter. 2: Coupled cluster CC2 energy : -458.4753407627055708 Iter. 3: Coupled cluster CC2 energy : -458.4754173863124720 Iter. 4: Coupled cluster CC2 energy : -458.4753656504939840 Iter. 5: Coupled cluster CC2 energy : -458.4753679903985812 Iter. 6: Coupled cluster CC2 energy : -458.4753691589036748 Iter. 7: Coupled cluster CC2 energy : -458.4753690297575304 Iter. 8: Coupled cluster CC2 energy : -458.4753689906496561 Iter. 9: Coupled cluster CC2 energy : -458.4753689951251090 CC2 energy converged to within 0.10D-07 is -458.475368995125 Final 2-norm of the CC vector function: 1.78840114D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.1010735644 Total MP2 energy: -458.4741810330 Total CC2 energy: -458.4753689951 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108415 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.285 Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.173 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5296925853 14.4136684530 2 0.5602478293 15.2451189368 3 0.5710677098 15.5395428607 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.945676409780845 @@ 1 2 -457.915121165790140 @@ 1 3 -457.904301285346321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6484 % Double Excitation Contribution : 2.3516 % ||T1||/||T2|| : 6.4439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.692401 | | 3 3 | 1 2 | 285 | | 0.692401 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047502 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197634 Printed all double excitations greater than 0.030670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0192 % Double Excitation Contribution : 3.9808 % ||T1||/||T2|| : 4.9113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.906081 | | 1 1 | 3 5 | 175 | | -0.196934 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.042094 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.059724 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.040879 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.059724 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.040879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.195979 Printed all double excitations greater than 0.039904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6575 % Double Excitation Contribution : 3.3425 % ||T1||/||T2|| : 5.3775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.300504 | | 1 1 | 2 5 | 174 | | -0.284834 | | 2 2 | 1 2 | 239 | | 0.623963 | | 3 3 | 1 2 | 285 | | 0.623963 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.045645 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.070826 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.045645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196629 Printed all double excitations greater than 0.036565 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.285 Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.173 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4967241883 13.5165527346 2 0.5179210631 14.0933490377 3 0.5323481881 14.4859310807 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.978644806811360 @@ 1 2 -457.957447932051764 @@ 1 3 -457.943020806993218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4106 % Double Excitation Contribution (+/-): 0.2399 % / 0.3495 % ||T1||/||T2|| : 12.9873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.660785 | | 3 3 | 1 2 | 285 | | 0.660785 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.015354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2367 % Double Excitation Contribution (+/-): 0.1899 % / 0.5734 % ||T1||/||T2|| : 11.4018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.689367 | | 3 3 | 1 2 | 285 | | -0.689367 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.035861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3648 % Double Excitation Contribution (+/-): 0.1728 % / 0.4625 % ||T1||/||T2|| : 12.5068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.410458 | | 1 1 | 3 5 | 175 | | -0.273467 | | 2 2 | 2 2 | 240 | | 0.588611 | | 3 3 | 2 2 | 286 | | 0.588611 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.004247 | | 1 1 1 1 | 5 1 5 4 | 177 130 | (+) 15706 | 0.005234 | | 1 1 1 1 | 5 1 5 4 | 177 130 | (-) 15706 | 0.003714 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.003567 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.003823 | | 1 1 1 1 | 1 8 5 4 | 173 137 | (-) 15015 | -0.003689 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.006930 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.007900 | | 1 1 1 1 | 5 1 5 5 | 177 173 | (-) 15749 | -0.004016 | | 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | -0.005444 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.003598 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.005527 | | 1 1 1 1 | 14 1 5 5 | 186 173 | (-) 17378 | 0.003276 | | 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | 0.004804 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.006173 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.004731 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.005636 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005799 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.004420 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004199 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | 0.004204 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.004876 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.008370 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.012955 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.003878 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.009235 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | -0.005468 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.008096 | | 2 1 2 1 | 5 1 2 5 | 243 173 | (-) 29576 | -0.003254 | | 2 1 2 1 | 8 1 2 5 | 246 173 | (-) 30308 | -0.003215 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.008735 | | 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | -0.003257 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.003834 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | 0.004367 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.003423 | | 2 1 2 1 | 4 3 2 5 | 242 175 | (-) 29336 | 0.003267 | | 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.003318 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.003974 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | -0.003747 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.005168 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.003247 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (-) 28859 | 0.004082 | | 2 1 2 1 | 5 7 2 5 | 243 179 | (+) 29582 | 0.003306 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.006173 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.004731 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.005636 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005799 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.004420 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004199 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | -0.004204 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.004876 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.008370 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.012955 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.003878 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.009235 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | -0.005468 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.008096 | | 3 1 3 1 | 5 1 2 5 | 289 173 | (-) 41789 | -0.003254 | | 3 1 3 1 | 8 1 2 5 | 292 173 | (-) 42659 | -0.003215 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.008735 | | 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | -0.003257 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.003834 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | 0.004367 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.003423 | | 3 1 3 1 | 4 3 2 5 | 288 175 | (-) 41503 | 0.003267 | | 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.003318 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.003974 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | -0.003747 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.005168 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.003247 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (-) 40934 | 0.004082 | | 3 1 3 1 | 5 7 2 5 | 289 179 | (+) 41795 | 0.003306 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.008711 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.004450 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.005797 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.004005 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.006327 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004195 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.004005 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.006327 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.005408 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | -0.003371 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.003468 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.003695 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.005408 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | -0.003371 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.003468 | | 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003310 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004195 | | 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003310 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.003695 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.008711 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.004450 | | 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | -0.003216 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.003275 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.004574 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.004759 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.009415 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.003948 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.003648 | | 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.005527 | | 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | 0.003554 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.005326 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.004872 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004204 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.009415 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.003948 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.005527 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.005326 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.004872 | | 1 1 2 2 | 4 1 2 2 | 162 159 | (-) 60478 | 0.004537 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.004537 | | 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | 0.004766 | | 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.007781 | | 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.004766 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.007781 | | 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | -0.003216 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.003275 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.004574 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004204 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.009415 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.003948 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.005527 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.005326 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.004872 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.004759 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.009415 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.003948 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.003648 | | 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.005527 | | 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | 0.003554 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.005326 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.004872 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.004537 | | 1 1 3 3 | 4 1 2 2 | 184 181 | (-) 89271 | -0.004537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.199364 Printed all double excitations greater than 0.003188 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3820164579 10.3951966114 2 0.4632245357 12.6049808157 3 0.5398934288 14.6912475233 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.093352537189844 @@ 2 2 -458.012144459452486 @@ 2 3 -457.935475566333082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0249 % Double Excitation Contribution : 2.9751 % ||T1||/||T2|| : 5.7107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.957798 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.077140 | | 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.035998 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.057138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.197002 Printed all double excitations greater than 0.034497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2146 % Double Excitation Contribution : 2.7854 % ||T1||/||T2|| : 5.9077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.910180 | | 1 2 | 3 2 | 161 | | -0.272482 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.047638 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.050206 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.059135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.197195 Printed all double excitations greater than 0.033379 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3083 % Double Excitation Contribution : 2.6917 % ||T1||/||T2|| : 6.0126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.335806 | | 1 2 | 3 2 | 161 | | 0.855809 | | 1 2 | 5 2 | 163 | | -0.258510 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.045315 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.034372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.197290 Printed all double excitations greater than 0.032813 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3699453553 10.0667252003 2 0.4379130935 11.9162214385 3 0.5176916670 14.0871068529 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.105423639805906 @@ 2 2 -458.037455901599117 @@ 2 3 -457.957677328130728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1576 % Double Excitation Contribution (+/-): 0.2301 % / 0.6124 % ||T1||/||T2|| : 10.8491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.937246 | | 1 2 | 3 2 | 161 | | -0.296888 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.028456 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.020269 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.027197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2725 % Double Excitation Contribution (+/-): 0.1850 % / 0.5425 % ||T1||/||T2|| : 11.6816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | -0.220284 | | 1 2 | 2 2 | 160 | | 0.799391 | | 1 2 | 3 2 | 161 | | -0.428610 | | 1 2 | 5 2 | 163 | | 0.286965 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.017064 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.019344 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.023746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199271 Printed all double excitations greater than 0.017059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1927 % Double Excitation Contribution (+/-): 0.2135 % / 0.5938 % ||T1||/||T2|| : 11.0847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.549525 | | 1 2 | 3 2 | 161 | | 0.740386 | | 1 2 | 5 2 | 163 | | -0.230470 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.019446 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.021847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.199191 Printed all double excitations greater than 0.017970 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3820164579 10.3951966114 2 0.4632245357 12.6049808157 3 0.5398934288 14.6912475233 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.093352537189844 @@ 3 2 -458.012144459452884 @@ 3 3 -457.935475566332229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0249 % Double Excitation Contribution : 2.9751 % ||T1||/||T2|| : 5.7107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.957798 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.077140 | | 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.035998 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.057138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.197002 Printed all double excitations greater than 0.034497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2146 % Double Excitation Contribution : 2.7854 % ||T1||/||T2|| : 5.9077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.910180 | | 1 3 | 3 2 | 183 | | -0.272482 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.047638 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.059135 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.050206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.197195 Printed all double excitations greater than 0.033379 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3083 % Double Excitation Contribution : 2.6917 % ||T1||/||T2|| : 6.0126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.335806 | | 1 3 | 3 2 | 183 | | 0.855809 | | 1 3 | 5 2 | 185 | | -0.258510 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.034372 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.045315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.197290 Printed all double excitations greater than 0.032813 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3699453553 10.0667252003 2 0.4379130935 11.9162214385 3 0.5176916670 14.0871068528 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.105423639805849 @@ 3 2 -458.037455901598946 @@ 3 3 -457.957677328131922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1576 % Double Excitation Contribution (+/-): 0.2301 % / 0.6124 % ||T1||/||T2|| : 10.8491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.937246 | | 1 3 | 3 2 | 183 | | -0.296888 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.028456 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.027197 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.020269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2725 % Double Excitation Contribution (+/-): 0.1850 % / 0.5425 % ||T1||/||T2|| : 11.6816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | -0.220284 | | 1 3 | 2 2 | 182 | | 0.799391 | | 1 3 | 3 2 | 183 | | -0.428610 | | 1 3 | 5 2 | 185 | | 0.286965 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.019344 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.023746 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.017064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199271 Printed all double excitations greater than 0.017059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1927 % Double Excitation Contribution (+/-): 0.2135 % / 0.5938 % ||T1||/||T2|| : 11.0847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.549525 | | 1 3 | 3 2 | 183 | | 0.740386 | | 1 3 | 5 2 | 185 | | -0.230470 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.019446 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.021847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.199191 Printed all double excitations greater than 0.017970 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5296924958 14.4136660169 2 0.5331927150 14.5089118266 3 0.5970670425 16.2470206931 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.945676499303715 @@ 4 2 -457.942176280095794 @@ 4 3 -457.878301952605398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1571 % Double Excitation Contribution : 2.8429 % ||T1||/||T2|| : 5.8460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.690660 | | 3 2 | 1 2 | 79 | | 0.690656 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050126 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044640 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044640 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197137 Printed all double excitations greater than 0.033722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2963 % Double Excitation Contribution : 2.7037 % ||T1||/||T2|| : 5.9988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.688805 | | 3 2 | 1 2 | 79 | | -0.688805 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.041919 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.041919 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.041919 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.041919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197278 Printed all double excitations greater than 0.032886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6553 % Double Excitation Contribution : 2.3447 % ||T1||/||T2|| : 6.4537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | -0.689589 | | 3 2 | 2 2 | 80 | | 0.689651 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007389 | | 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007390 | | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009394 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.008880 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009392 | | 3 2 1 1 | 5 2 5 5 | 97 94 | 20836 | -0.006643 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.008879 | | 3 2 1 1 | 2 5 5 5 | 94 97 | 21502 | 0.006643 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.008651 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.022954 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.011573 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.009543 | | 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | 0.007328 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.022954 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.009543 | | 1 2 3 1 | 35 2 2 4 | 215 71 | 15825 | -0.007327 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.007800 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.012283 | | 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.018991 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.008394 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.013031 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.010333 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.018992 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.013031 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.010331 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.022952 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.018987 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.009543 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.013030 | | 3 1 1 2 | 2 14 4 1 | 71 129 | 28615 | 0.007327 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.010334 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.007800 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.008650 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.012280 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.022951 | | 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.018987 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.011572 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.008392 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.009543 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.013030 | | 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | 0.007327 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.010332 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.007576 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.008900 | | 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.012876 | | 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.007098 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007029 | | 1 1 3 2 | 24 14 1 1 | 161 129 | 28705 | 0.006630 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007032 | | 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.007574 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.007574 | | 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.008898 | | 1 1 3 2 | 32 25 1 2 | 169 183 | 40755 | 0.006629 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.008898 | | 1 1 3 2 | 35 25 2 2 | 215 183 | 40801 | -0.006629 | | 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.007575 | | 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.008899 | | 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.012876 | | 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | 0.007031 | | 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.007098 | | 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.012875 | | 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.012874 | | 1 1 3 2 | 24 33 1 2 | 161 191 | 42531 | 0.006629 | | 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | -0.007030 | | 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.007098 | | 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.007098 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.011180 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.011578 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.007004 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.009559 | | 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | 0.007426 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.006918 | | 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.008690 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.015202 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011424 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009542 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.013012 | | 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | -0.006923 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011337 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.011877 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.006249 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.011576 | | 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.007426 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.007083 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.021313 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.009690 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.012508 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.013013 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.007017 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.007788 | | 3 1 2 1 | 13 1 1 5 | 68 173 | 75081 | 0.006442 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.007917 | | 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | -0.006820 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.011877 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.006248 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.011579 | | 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.007426 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.007083 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.011877 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.009859 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.006208 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.006249 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.012809 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009864 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.013012 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.009913 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.009909 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008371 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.013012 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.007083 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.007083 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.011179 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.011577 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.007003 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.009557 | | 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | 0.007426 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.009688 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.012506 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.013012 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.007017 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.006916 | | 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.008689 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.009911 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.009908 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008371 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.013012 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.013012 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011337 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.012808 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.007788 | | 3 3 2 3 | 23 8 1 1 | 78 269 | 89203 | -0.006441 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.007917 | | 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | 0.006922 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.011876 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.009858 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.006208 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.006249 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009863 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.013012 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.021312 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.015199 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011423 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009541 | | 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | 0.006819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197641 Printed all double excitations greater than 0.006125 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5179215499 14.0933622839 2 0.5343799472 14.5412180568 3 0.5688133844 15.4781995454 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.957447445262687 @@ 4 2 -457.940989047944242 @@ 4 3 -457.906555610773637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2367 % Double Excitation Contribution (+/-): 0.1899 % / 0.5734 % ||T1||/||T2|| : 11.4019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.689367 | | 3 2 | 1 2 | 79 | | 0.689365 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019289 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1236 % Double Excitation Contribution (+/-): 0.2024 % / 0.6740 % ||T1||/||T2|| : 10.6350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.696288 | | 3 2 | 1 2 | 79 | | 0.696294 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024009 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199122 Printed all double excitations greater than 0.018723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4536 % Double Excitation Contribution (+/-): 0.1239 % / 0.4225 % ||T1||/||T2|| : 13.4911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.686428 | | 3 2 | 2 2 | 80 | | 0.686478 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003756 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003757 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004632 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004347 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004631 | | 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | 0.003135 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004346 | | 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | -0.003134 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004488 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.006274 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.002976 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.003849 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004196 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.010616 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.004563 | | 1 2 3 1 | 35 2 2 4 | 215 71 | (-) 15825 | 0.003491 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.004923 | | 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | -0.003373 | | 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | 0.003823 | | 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003103 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004029 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.007948 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.005999 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.004410 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004195 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.010615 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004028 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.007947 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.004562 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.005999 | | 3 1 1 2 | 2 14 4 1 | 71 129 | (-) 28615 | -0.003491 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.004411 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004488 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.006273 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.004922 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.002976 | | 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | 0.003372 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.003848 | | 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | 0.003823 | | 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003102 | | 1 1 3 2 | 28 12 1 1 | 165 127 | (-) 28263 | -0.003227 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.004446 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003106 | | 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004197 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003107 | | 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | 0.004098 | | 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.004675 | | 1 1 3 2 | 32 25 1 2 | 169 183 | (-) 40755 | 0.003180 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | 0.004888 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | 0.004097 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.004727 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.004676 | | 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.006181 | | 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.003355 | | 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | 0.003517 | | 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004196 | | 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006308 | | 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.006181 | | 1 1 3 2 | 33 29 2 2 | 213 187 | (-) 41691 | 0.003226 | | 1 1 3 2 | 24 32 1 2 | 161 190 | (+) 42308 | -0.004076 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.003904 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (-) 42531 | 0.003179 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.003354 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.003567 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.004445 | | 1 1 3 2 | 25 35 1 2 | 162 193 | (+) 42978 | -0.003025 | | 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | 0.003517 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.005303 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.003989 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.003268 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.005631 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.003317 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.004631 | | 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.003651 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.003150 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.003231 | | 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.004132 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.005884 | | 4 1 1 1 | 8 43 2 4 | 19 172 | (+) 74885 | -0.003139 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005555 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004664 | | 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | 0.003211 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004319 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.004105 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.010590 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.003416 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.005697 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004347 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003137 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003707 | | 3 1 2 1 | 13 1 1 5 | 68 173 | (-) 75081 | -0.003102 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | 0.003061 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.003815 | | 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.003283 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.003826 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005585 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003632 | | 2 1 3 1 | 6 37 2 4 | 130 166 | (+) 74114 | -0.003451 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005226 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.005819 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.004811 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.003033 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003074 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.006136 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004079 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | -0.003499 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.004778 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006376 | | 2 1 3 1 | 18 38 2 4 | 142 167 | (+) 74273 | 0.003392 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.004603 | | 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | 0.003929 | | 2 1 3 1 | 8 1 2 5 | 132 173 | (-) 75145 | -0.003358 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.003827 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.004106 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.005302 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.003988 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.003267 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.005630 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.003316 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.004631 | | 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.003651 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.003415 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.005697 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004346 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.003149 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.003231 | | 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.004132 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.004602 | | 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | 0.003929 | | 4 3 1 3 | 8 9 4 1 | 41 270 | (-) 89313 | -0.003358 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (+) 89879 | -0.003391 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004318 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005584 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.006136 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003137 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003707 | | 3 3 2 3 | 23 8 1 1 | 78 269 | (-) 89203 | -0.003102 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | 0.003061 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.003814 | | 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | 0.003210 | | 2 3 3 3 | 16 1 2 1 | 140 262 | (+) 88236 | -0.003451 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005226 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.005819 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.004810 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.003033 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003074 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.004777 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006375 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.010589 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004078 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.005883 | | 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | 0.003499 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003632 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005555 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (+) 89267 | 0.003138 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004664 | | 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.003282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.002957 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -458.4753689951251090 Iter. 1: Coupled cluster CCSD energy : -458.4842903617520165 Iter. 2: Coupled cluster CCSD energy : -458.4885590628607019 Iter. 3: Coupled cluster CCSD energy : -458.4884633940685035 Iter. 4: Coupled cluster CCSD energy : -458.4884357273854789 Iter. 5: Coupled cluster CCSD energy : -458.4884425357488453 Iter. 6: Coupled cluster CCSD energy : -458.4884418552508123 Iter. 7: Coupled cluster CCSD energy : -458.4884417953471143 Iter. 8: Coupled cluster CCSD energy : -458.4884418346869666 Iter. 9: Coupled cluster CCSD energy : -458.4884418253371905 CCSD energy converged to within 0.10D-07 is -458.488441825337 Final 2-norm of the CC vector function: 3.85620548D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.1010735644 Total RSTAR energy: -458.4753689951 Total CCSD energy: -458.4884418253 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108415 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5270651959 14.3421735493 2 0.5554193197 15.1137285061 3 0.5694303251 15.4949873568 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.961376629439769 @@ 1 2 -457.933022505631754 @@ 1 3 -457.919011500249553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8829 % Double Excitation Contribution : 3.1171 % ||T1||/||T2|| : 5.5750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.689205 | | 3 3 | 1 2 | 285 | | 0.689205 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.052311 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.052311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.196858 Printed all double excitations greater than 0.035311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4786 % Double Excitation Contribution : 5.5214 % ||T1||/||T2|| : 4.1366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.914397 | | 1 1 | 3 5 | 175 | | -0.208786 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.051292 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.057949 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.050558 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.057949 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.050558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.194400 Printed all double excitations greater than 0.046995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8301 % Double Excitation Contribution : 4.1699 % ||T1||/||T2|| : 4.7939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.217682 | | 1 1 | 2 5 | 174 | | -0.322109 | | 2 2 | 1 2 | 239 | | 0.626744 | | 3 3 | 1 2 | 285 | | 0.626744 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047843 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.069639 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195786 Printed all double excitations greater than 0.040841 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4954173067 13.4809906769 2 0.5160441320 14.0422751465 3 0.5287919665 14.3891613675 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.993024518637583 @@ 1 2 -457.972397693287689 @@ 1 3 -457.959649858839100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2885 % Double Excitation Contribution (+/-): 0.2698 % / 0.4417 % ||T1||/||T2|| : 11.8132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.657232 | | 3 3 | 1 2 | 285 | | 0.657232 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.030863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.016870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0772 % Double Excitation Contribution (+/-): 0.1712 % / 0.7516 % ||T1||/||T2|| : 10.3617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.687205 | | 3 3 | 1 2 | 285 | | -0.687205 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.038827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1370 % Double Excitation Contribution (+/-): 0.1771 % / 0.6859 % ||T1||/||T2|| : 10.7178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.436940 | | 1 1 | 3 5 | 175 | | -0.288383 | | 2 2 | 2 2 | 240 | | 0.573283 | | 3 3 | 2 2 | 286 | | 0.573283 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.004819 | | 1 1 1 1 | 5 1 5 4 | 177 130 | (+) 15706 | 0.005179 | | 1 1 1 1 | 5 1 5 4 | 177 130 | (-) 15706 | 0.004663 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.004610 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | 0.003882 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.004735 | | 1 1 1 1 | 1 8 5 4 | 173 137 | (-) 15015 | -0.004458 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.006843 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.009779 | | 1 1 1 1 | 5 1 5 5 | 177 173 | (-) 15749 | -0.005413 | | 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | -0.005355 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.004099 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.007212 | | 1 1 1 1 | 14 1 5 5 | 186 173 | (-) 17378 | 0.004163 | | 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | 0.005707 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.005884 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.005401 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.007149 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005418 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.006158 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.005403 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | 0.003764 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.006001 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.008451 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.014091 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.004130 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.012225 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | -0.005493 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.009358 | | 2 1 2 1 | 5 1 2 5 | 243 173 | (-) 29576 | -0.005730 | | 2 1 2 1 | 8 1 2 5 | 246 173 | (-) 30308 | -0.003804 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.010411 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.005259 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | 0.007841 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.003864 | | 2 1 2 1 | 4 3 2 5 | 242 175 | (-) 29336 | 0.004152 | | 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.004916 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.004826 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | -0.004186 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006012 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (-) 28859 | 0.004493 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.005884 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.005401 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.007149 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005418 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.006158 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.005403 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | -0.003764 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.006001 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.008451 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.014091 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.004130 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.012225 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | -0.005493 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.009358 | | 3 1 3 1 | 5 1 2 5 | 289 173 | (-) 41789 | -0.005730 | | 3 1 3 1 | 8 1 2 5 | 292 173 | (-) 42659 | -0.003804 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.010411 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.005259 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | 0.007841 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.003864 | | 3 1 3 1 | 4 3 2 5 | 288 175 | (-) 41503 | 0.004152 | | 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.004916 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.004826 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | -0.004186 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006012 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (-) 40934 | 0.004493 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.010458 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005020 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.006357 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.004863 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.006692 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.003847 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.004863 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.006692 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.005769 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.003908 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.005769 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.003847 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.003908 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.010458 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005020 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005438 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.005798 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.011058 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.005099 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.005194 | | 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.007513 | | 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | 0.004059 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.006633 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.005567 | | 1 2 2 1 | 1 5 2 5 | 159 97 | (-) 59936 | 0.004108 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.003764 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.011058 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.005099 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.007513 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.006633 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.005567 | | 1 1 2 2 | 2 1 2 2 | 160 159 | (-) 60157 | 0.004496 | | 1 1 2 2 | 4 1 2 2 | 162 159 | (-) 60478 | 0.007171 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.003779 | | 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | 0.004276 | | 1 1 2 2 | 4 3 2 2 | 162 161 | (-) 60480 | -0.003803 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.007171 | | 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | 0.004276 | | 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | 0.003803 | | 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | 0.005118 | | 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.007878 | | 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.005118 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.007878 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005438 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.003764 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.011058 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.005099 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.007513 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.006633 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.005567 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.005798 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.011058 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.005099 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.005194 | | 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.007513 | | 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | 0.004059 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.006633 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.005567 | | 1 3 3 1 | 1 5 2 5 | 181 97 | (-) 88641 | 0.004108 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.007171 | | 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | -0.003803 | | 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | -0.004276 | | 1 1 3 3 | 2 1 2 2 | 182 181 | (-) 88906 | 0.004496 | | 1 1 3 3 | 4 1 2 2 | 184 181 | (-) 89271 | -0.007171 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.003779 | | 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | -0.004276 | | 1 1 3 3 | 4 3 2 2 | 184 183 | (-) 89273 | 0.003803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.003716 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3812711932 10.3749169264 2 0.4607704362 12.5382013716 3 0.5364642590 14.5979350660 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.107170632134455 @@ 2 2 -458.027671389151635 @@ 2 3 -457.951977566356902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4223 % Double Excitation Contribution : 3.5777 % ||T1||/||T2|| : 5.1915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.952120 | | 1 2 | 3 2 | 161 | | -0.204510 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.080229 | | 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.041370 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.055903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196390 Printed all double excitations greater than 0.037829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4014 % Double Excitation Contribution : 3.5986 % ||T1||/||T2|| : 5.1758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.899712 | | 1 2 | 3 2 | 161 | | -0.280919 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.046848 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.052189 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.062575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.196368 Printed all double excitations greater than 0.037940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3414 % Double Excitation Contribution : 3.6586 % ||T1||/||T2|| : 5.1316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.348758 | | 1 2 | 3 2 | 161 | | 0.842101 | | 1 2 | 5 2 | 163 | | -0.261225 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.051417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.196307 Printed all double excitations greater than 0.038255 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3688873577 10.0379356198 2 0.4356630071 11.8549934709 3 0.5154680390 14.0265988574 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.119554467665921 @@ 2 2 -458.052778818286015 @@ 2 3 -457.972973786330215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0301 % Double Excitation Contribution (+/-): 0.2102 % / 0.7597 % ||T1||/||T2|| : 10.1047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.932334 | | 1 2 | 3 2 | 161 | | -0.307317 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.029921 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.027603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199028 Printed all double excitations greater than 0.019697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1092 % Double Excitation Contribution (+/-): 0.1729 % / 0.7179 % ||T1||/||T2|| : 10.5481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | -0.232516 | | 1 2 | 2 2 | 160 | | 0.792120 | | 1 2 | 3 2 | 161 | | -0.429482 | | 1 2 | 5 2 | 163 | | 0.293400 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.019562 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.025544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.199107 Printed all double excitations greater than 0.018876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0175 % Double Excitation Contribution (+/-): 0.2005 % / 0.7820 % ||T1||/||T2|| : 10.0389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.555364 | | 1 2 | 3 2 | 161 | | 0.733034 | | 1 2 | 5 2 | 163 | | -0.233178 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.020101 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.023101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019824 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3812711932 10.3749169264 2 0.4607704362 12.5382013716 3 0.5364642590 14.5979350659 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.107170632136729 @@ 3 2 -458.027671389153170 @@ 3 3 -457.951977566360256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4223 % Double Excitation Contribution : 3.5777 % ||T1||/||T2|| : 5.1915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.952120 | | 1 3 | 3 2 | 183 | | -0.204510 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.080229 | | 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.041370 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.055903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196390 Printed all double excitations greater than 0.037829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4014 % Double Excitation Contribution : 3.5986 % ||T1||/||T2|| : 5.1758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.899712 | | 1 3 | 3 2 | 183 | | -0.280919 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.046848 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.062575 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.052189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.196368 Printed all double excitations greater than 0.037940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3414 % Double Excitation Contribution : 3.6586 % ||T1||/||T2|| : 5.1316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.348758 | | 1 3 | 3 2 | 183 | | 0.842101 | | 1 3 | 5 2 | 185 | | -0.261225 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.051417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.196307 Printed all double excitations greater than 0.038255 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3688873577 10.0379356197 2 0.4356630070 11.8549934708 3 0.5154680390 14.0265988573 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.119554467668308 @@ 3 2 -458.052778818290108 @@ 3 3 -457.972973786334080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0301 % Double Excitation Contribution (+/-): 0.2102 % / 0.7597 % ||T1||/||T2|| : 10.1047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.932334 | | 1 3 | 3 2 | 183 | | -0.307317 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.029921 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.027603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199028 Printed all double excitations greater than 0.019697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1092 % Double Excitation Contribution (+/-): 0.1729 % / 0.7179 % ||T1||/||T2|| : 10.5481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | -0.232516 | | 1 3 | 2 2 | 182 | | 0.792120 | | 1 3 | 3 2 | 183 | | -0.429482 | | 1 3 | 5 2 | 185 | | 0.293400 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.019562 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.025544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.199107 Printed all double excitations greater than 0.018876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0175 % Double Excitation Contribution (+/-): 0.2005 % / 0.7820 % ||T1||/||T2|| : 10.0389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.555364 | | 1 3 | 3 2 | 183 | | 0.733034 | | 1 3 | 5 2 | 185 | | -0.233178 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.020101 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.023101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019824 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5270651377 14.3421719650 2 0.5305831910 14.4379030670 3 0.5909051978 16.0793483691 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.961376687659651 @@ 4 2 -457.957858634288641 @@ 4 3 -457.897536627534237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2880 % Double Excitation Contribution : 3.7120 % ||T1||/||T2|| : 5.0931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.687086 | | 3 2 | 1 2 | 79 | | 0.687086 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.056448 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.047853 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.047853 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.056448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196253 Printed all double excitations greater than 0.038533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4780 % Double Excitation Contribution : 3.5220 % ||T1||/||T2|| : 5.2338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.684772 | | 3 2 | 1 2 | 79 | | -0.684772 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.044882 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.044882 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044882 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.044882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.196446 Printed all double excitations greater than 0.037534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4292 % Double Excitation Contribution : 3.5708 % ||T1||/||T2|| : 5.1967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | -0.684295 | | 3 2 | 2 2 | 80 | | 0.684301 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.008322 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.009884 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.008322 | | 3 2 1 1 | 5 2 5 5 | 97 94 | 20836 | -0.007897 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.009884 | | 3 2 1 1 | 2 5 5 5 | 94 97 | 21502 | 0.007897 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.010321 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.027142 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.014712 | | 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.007858 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.012464 | | 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | 0.008866 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.027142 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.012464 | | 1 2 3 1 | 35 2 2 4 | 215 71 | 15825 | -0.008866 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.010540 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.016202 | | 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.025415 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.012667 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.016625 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.011660 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.025415 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.016625 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.011660 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.027142 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.025415 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.012464 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.016625 | | 3 1 1 2 | 2 14 4 1 | 71 129 | 28615 | 0.008866 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.011660 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.010540 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.010321 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.016201 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.027142 | | 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.025415 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.014712 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.012667 | | 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.007858 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.012464 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.016625 | | 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | 0.008866 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.011660 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.010197 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.012909 | | 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.014961 | | 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.008391 | | 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.010197 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.010197 | | 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.012909 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.012909 | | 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.010197 | | 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.012909 | | 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.014961 | | 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.008391 | | 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.014961 | | 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.014961 | | 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.008391 | | 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.008391 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.014009 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.009218 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.019393 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.011900 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.011277 | | 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | 0.011442 | | 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.009343 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.017042 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011548 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009825 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018126 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.012598 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.017182 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.009317 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.019393 | | 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.011442 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009743 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.028426 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.013501 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.015084 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018126 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.010510 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008339 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.017182 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.009317 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.019393 | | 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.011442 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017182 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.013134 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.008157 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.009317 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.013305 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009795 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018126 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.009417 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008011 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008325 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018126 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009743 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.014008 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.009218 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.019393 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.011900 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.011277 | | 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | 0.011442 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.013501 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.015084 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018126 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.010510 | | 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.009343 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.009417 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008011 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008325 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018126 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018126 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.012598 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.013305 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008339 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.017181 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.013134 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.008157 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.009317 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009795 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018126 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.028426 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.017042 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011548 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.196397 Printed all double excitations greater than 0.007559 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5160444114 14.0422827486 2 0.5312569715 14.4562375660 3 0.5647435795 15.3674545231 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.972397413915644 @@ 4 2 -457.957184853825140 @@ 4 3 -457.923698245792934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0772 % Double Excitation Contribution (+/-): 0.1712 % / 0.7516 % ||T1||/||T2|| : 10.3619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.687205 | | 3 2 | 1 2 | 79 | | 0.687205 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.021170 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.021170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9054 % Double Excitation Contribution (+/-): 0.1866 % / 0.9080 % ||T1||/||T2|| : 9.5058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.695029 | | 3 2 | 1 2 | 79 | | 0.695029 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.027094 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.027094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2367 % Double Excitation Contribution (+/-): 0.1239 % / 0.6394 % ||T1||/||T2|| : 11.4021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.684599 | | 3 2 | 2 2 | 80 | | 0.684599 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003842 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003841 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004599 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005112 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004599 | | 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | 0.003744 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005112 | | 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | -0.003744 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003497 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005073 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.006670 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.003786 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004477 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.003846 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.013461 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.006264 | | 1 2 3 1 | 35 2 2 4 | 215 71 | (-) 15825 | 0.004330 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005075 | | 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | -0.003588 | | 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | 0.003796 | | 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003626 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004331 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.011719 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.008099 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.005333 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.003846 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.013461 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004331 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.011719 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.006264 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.008099 | | 3 1 1 2 | 2 14 4 1 | 71 129 | (-) 28615 | -0.004330 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.005333 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003497 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005073 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.006670 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005075 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.003786 | | 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | 0.003588 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004477 | | 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | 0.003796 | | 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003626 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.004770 | | 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004321 | | 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | 0.005821 | | 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.006918 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | 0.005068 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | 0.005821 | | 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | 0.003670 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.005484 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.006918 | | 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.007576 | | 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.003585 | | 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | 0.004272 | | 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004321 | | 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006124 | | 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.007576 | | 1 1 3 2 | 24 32 1 2 | 161 190 | (+) 42308 | -0.004363 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.004137 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.003585 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.003609 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.004770 | | 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | 0.004272 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006747 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.004309 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.004718 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.003757 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.009909 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.005956 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005575 | | 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.005825 | | 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.004694 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.006411 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005752 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.005006 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004557 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.004525 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.014175 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.004520 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.007038 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005800 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003598 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004349 | | 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.003772 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.004117 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.004573 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003721 | | 2 1 3 1 | 6 37 2 4 | 130 166 | (+) 74114 | -0.003517 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005172 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.008821 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.006613 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004070 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.004773 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.006966 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004291 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.004987 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009150 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.004720 | | 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003623 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.004117 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.004525 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006747 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.004309 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.004718 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.003757 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.009909 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.005956 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005575 | | 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.005825 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.004520 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.007038 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005800 | | 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.004694 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.004720 | | 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003623 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004557 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.004573 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.006966 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003598 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004349 | | 2 3 3 3 | 16 1 2 1 | 140 262 | (+) 88236 | -0.003517 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005172 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008821 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.006613 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004070 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.004773 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.004987 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009150 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.014175 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004291 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.006411 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003721 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005752 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.005006 | | 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.003772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.003495 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -458.4884418253371905 Iter. 1: Coupled cluster CC3 energy : -458.4987208175506339 Iter. 2: Coupled cluster CC3 energy : -458.4990973471811913 Iter. 3: Coupled cluster CC3 energy : -458.4992484476128425 Iter. 4: Coupled cluster CC3 energy : -458.4992506664768257 Iter. 5: Coupled cluster CC3 energy : -458.4992463268237088 Iter. 6: Coupled cluster CC3 energy : -458.4992470676745029 Iter. 7: Coupled cluster CC3 energy : -458.4992471075040612 Iter. 8: Coupled cluster CC3 energy : -458.4992471070899569 CC3 energy converged to within 0.10D-07 is -458.499247107090 Final 2-norm of the CC vector function: 7.01842270D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.1010735644 Total RSTAR energy: -458.4884418253 Total CC3 energy: -458.4992471071 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108415 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.569430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5247852650 14.2801334742 2 0.5515493198 15.0084204510 3 0.5655965207 15.3906642320 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.974461842070411 @@ 1 2 -457.947697787320124 @@ 1 3 -457.933650586410351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2851 % Double Excitation Contribution : 3.7149 % ||T1||/||T2|| : 5.0910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.687271 | | 3 3 | 1 2 | 285 | | 0.687271 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059073 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196250 Printed all double excitations greater than 0.038548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8582 % Double Excitation Contribution : 7.1418 % ||T1||/||T2|| : 3.6058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.912348 | | 1 1 | 3 5 | 175 | | -0.204862 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.060097 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.071067 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.059170 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.071067 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.059170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.192726 Printed all double excitations greater than 0.053448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8163 % Double Excitation Contribution : 5.1837 % ||T1||/||T2|| : 4.2768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 174 | | -0.314749 | | 2 2 | 1 2 | 239 | | 0.630559 | | 3 3 | 1 2 | 285 | | 0.630559 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.055340 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.085445 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.055340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.194747 Printed all double excitations greater than 0.045535 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= 0.565597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524787 14.280178 2 0.551551 15.008471 3 0.565597 15.390676 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 -457.933650142488545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2851 % Double Excitation Contribution : 3.7149 % ||T1||/||T2|| : 5.0910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.687271 | | 3 3 | 1 2 | 285 | | 0.687271 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059073 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196250 Printed all double excitations greater than 0.038548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8582 % Double Excitation Contribution : 7.1418 % ||T1||/||T2|| : 3.6058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.912345 | | 1 1 | 3 5 | 175 | | -0.204862 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.060097 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.071067 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.059169 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.071067 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.059169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.192726 Printed all double excitations greater than 0.053448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8162 % Double Excitation Contribution : 5.1838 % ||T1||/||T2|| : 4.2768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 174 | | -0.314746 | | 2 2 | 1 2 | 239 | | 0.630554 | | 3 3 | 1 2 | 285 | | 0.630554 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.055340 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.085445 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.055340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.194747 Printed all double excitations greater than 0.045536 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= 0.551551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524807 14.280713 2 0.551576 15.009158 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -457.947670691122426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2888 % Double Excitation Contribution : 3.7112 % ||T1||/||T2|| : 5.0937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.687285 | | 3 3 | 1 2 | 285 | | 0.687285 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059026 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196254 Printed all double excitations greater than 0.038529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8683 % Double Excitation Contribution : 7.1317 % ||T1||/||T2|| : 3.6086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.912405 | | 1 1 | 3 5 | 175 | | -0.204849 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.060047 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.070965 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.059120 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.070965 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.059120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.192736 Printed all double excitations greater than 0.053410 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.524807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524838 14.281582 Converged root to diff. -0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -457.974408613020898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2947 % Double Excitation Contribution : 3.7053 % ||T1||/||T2|| : 5.0979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.687307 | | 3 3 | 1 2 | 285 | | 0.687307 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.058950 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.058950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196260 Printed all double excitations greater than 0.038498 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.528792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4945981804 13.4587011157 2 0.5143551618 13.9963159284 3 0.5278659513 14.3639632133 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.004648926717039 @@ 1 2 -457.984891945278832 @@ 1 3 -457.971381155748588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1496 % Double Excitation Contribution (+/-): 0.3449 % / 0.5055 % ||T1||/||T2|| : 10.7977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.658195 | | 3 3 | 1 2 | 285 | | 0.658195 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.036919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9316 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8757 % Double Excitation Contribution (+/-): 0.2082 % / 0.9161 % ||T1||/||T2|| : 9.3777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.687431 | | 3 3 | 1 2 | 285 | | -0.687431 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.045934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8973 % Double Excitation Contribution (+/-): 0.2189 % / 0.8838 % ||T1||/||T2|| : 9.4703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.489322 | | 1 1 | 3 5 | 175 | | -0.302983 | | 2 2 | 2 2 | 240 | | 0.549614 | | 3 3 | 2 2 | 286 | | 0.549614 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.004565 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.005991 | | 1 1 1 1 | 5 1 5 4 | 177 130 | (+) 15706 | 0.006374 | | 1 1 1 1 | 5 1 5 4 | 177 130 | (-) 15706 | 0.005743 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005320 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | 0.004472 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.005969 | | 1 1 1 1 | 1 8 5 4 | 173 137 | (-) 15015 | -0.005297 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.008696 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.012903 | | 1 1 1 1 | 5 1 5 5 | 177 173 | (-) 15749 | -0.007216 | | 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | -0.006611 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.004987 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.008666 | | 1 1 1 1 | 14 1 5 5 | 186 173 | (-) 17378 | 0.004781 | | 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | 0.006855 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.006939 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.006926 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.007947 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005984 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.006994 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.005716 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.006229 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.012056 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.019244 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.005150 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.015963 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | -0.007132 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.011447 | | 2 1 2 1 | 5 1 2 5 | 243 173 | (-) 29576 | -0.006623 | | 2 1 2 1 | 8 1 2 5 | 246 173 | (-) 30308 | -0.004361 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.012401 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.006477 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | 0.008872 | | 2 1 2 1 | 4 3 2 5 | 242 175 | (-) 29336 | 0.004699 | | 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.005167 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.004894 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | -0.004359 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006826 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (-) 28859 | 0.005164 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.006939 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.006926 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.007947 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005984 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.006994 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.005716 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.006229 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.012056 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.019244 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.005150 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.015963 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | -0.007132 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.011447 | | 3 1 3 1 | 5 1 2 5 | 289 173 | (-) 41789 | -0.006623 | | 3 1 3 1 | 8 1 2 5 | 292 173 | (-) 42659 | -0.004361 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.012401 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.006477 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | 0.008872 | | 3 1 3 1 | 4 3 2 5 | 288 175 | (-) 41503 | 0.004699 | | 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.005167 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.004894 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | -0.004359 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006826 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (-) 40934 | 0.005164 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.011094 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005090 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.006465 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.005656 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.007454 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.005656 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.007454 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.006017 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.006017 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.011094 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005090 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005572 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.006275 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.011469 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.005103 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007266 | | 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.007571 | | 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | 0.004334 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.006597 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.005701 | | 1 2 2 1 | 1 5 2 5 | 159 97 | (-) 59936 | 0.005031 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.011469 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.005103 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.007571 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.006597 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.005701 | | 1 1 2 2 | 2 1 2 2 | 160 159 | (-) 60157 | 0.005508 | | 1 1 2 2 | 3 1 2 2 | 161 159 | (-) 60317 | -0.004549 | | 1 1 2 2 | 4 1 2 2 | 162 159 | (-) 60478 | 0.010160 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.005187 | | 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | 0.005251 | | 1 1 2 2 | 4 3 2 2 | 162 161 | (-) 60480 | -0.004945 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.010160 | | 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | 0.005251 | | 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | 0.004945 | | 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | 0.005091 | | 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.008049 | | 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.005091 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.008049 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005572 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.011469 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.005103 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.007571 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.006597 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.005701 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.006275 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.011469 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.005103 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007266 | | 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.007571 | | 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | 0.004334 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.006597 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.005701 | | 1 3 3 1 | 1 5 2 5 | 181 97 | (-) 88641 | 0.005031 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.010160 | | 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | -0.004945 | | 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | -0.005251 | | 1 1 3 3 | 2 1 2 2 | 182 181 | (-) 88906 | 0.005508 | | 1 1 3 3 | 3 1 2 2 | 183 181 | (-) 89088 | -0.004549 | | 1 1 3 3 | 4 1 2 2 | 184 181 | (-) 89271 | -0.010160 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.005187 | | 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | -0.005251 | | 1 1 3 3 | 4 3 2 2 | 184 183 | (-) 89273 | 0.004945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.004200 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= 0.527866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494598 13.458695 2 0.514355 13.996308 3 0.527866 14.363958 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -457.971381341053188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1496 % Double Excitation Contribution (+/-): 0.3449 % / 0.5055 % ||T1||/||T2|| : 10.7977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.658195 | | 3 3 | 1 2 | 285 | | 0.658195 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.036919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9316 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8757 % Double Excitation Contribution (+/-): 0.2082 % / 0.9161 % ||T1||/||T2|| : 9.3777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.687431 | | 3 3 | 1 2 | 285 | | -0.687431 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.045934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8973 % Double Excitation Contribution (+/-): 0.2189 % / 0.8838 % ||T1||/||T2|| : 9.4703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.489321 | | 1 1 | 3 5 | 175 | | -0.302983 | | 2 2 | 2 2 | 240 | | 0.549615 | | 3 3 | 2 2 | 286 | | 0.549615 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.004565 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.005991 | | 1 1 1 1 | 5 1 5 4 | 177 130 | (+) 15706 | 0.006374 | | 1 1 1 1 | 5 1 5 4 | 177 130 | (-) 15706 | 0.005743 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005320 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | 0.004472 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.005969 | | 1 1 1 1 | 1 8 5 4 | 173 137 | (-) 15015 | -0.005297 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.008696 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.012903 | | 1 1 1 1 | 5 1 5 5 | 177 173 | (-) 15749 | -0.007216 | | 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | -0.006611 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.004987 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.008666 | | 1 1 1 1 | 14 1 5 5 | 186 173 | (-) 17378 | 0.004781 | | 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | 0.006855 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.006939 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.006926 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.007947 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005984 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.006994 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.005716 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.006229 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.012056 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.019244 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.005150 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.015963 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | -0.007132 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.011446 | | 2 1 2 1 | 5 1 2 5 | 243 173 | (-) 29576 | -0.006623 | | 2 1 2 1 | 8 1 2 5 | 246 173 | (-) 30308 | -0.004361 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.012401 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.006477 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | 0.008872 | | 2 1 2 1 | 4 3 2 5 | 242 175 | (-) 29336 | 0.004699 | | 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.005167 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.004894 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | -0.004359 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006826 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (-) 28859 | 0.005164 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.006939 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.006926 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.007947 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005984 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.006994 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.005716 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.006229 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.012056 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.019244 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.005150 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.015963 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | -0.007132 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.011446 | | 3 1 3 1 | 5 1 2 5 | 289 173 | (-) 41789 | -0.006623 | | 3 1 3 1 | 8 1 2 5 | 292 173 | (-) 42659 | -0.004361 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.012401 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.006477 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | 0.008872 | | 3 1 3 1 | 4 3 2 5 | 288 175 | (-) 41503 | 0.004699 | | 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.005167 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.004894 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | -0.004359 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006826 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (-) 40934 | 0.005164 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.011094 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005090 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.006465 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.005656 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.007454 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.005656 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.007454 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.006017 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.006017 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.011094 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005090 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005572 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.006275 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.011469 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.005103 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007266 | | 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.007571 | | 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | 0.004334 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.006597 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.005701 | | 1 2 2 1 | 1 5 2 5 | 159 97 | (-) 59936 | 0.005031 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.011469 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.005103 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.007571 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.006597 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.005701 | | 1 1 2 2 | 2 1 2 2 | 160 159 | (-) 60157 | 0.005508 | | 1 1 2 2 | 3 1 2 2 | 161 159 | (-) 60317 | -0.004549 | | 1 1 2 2 | 4 1 2 2 | 162 159 | (-) 60478 | 0.010160 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.005187 | | 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | 0.005251 | | 1 1 2 2 | 4 3 2 2 | 162 161 | (-) 60480 | -0.004945 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.010160 | | 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | 0.005251 | | 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | 0.004945 | | 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | 0.005091 | | 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.008049 | | 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.005091 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.008049 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005572 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.011469 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.005103 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.007571 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.006597 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.005701 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.006275 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.011469 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.005103 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007266 | | 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.007571 | | 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | 0.004334 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.006597 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.005701 | | 1 3 3 1 | 1 5 2 5 | 181 97 | (-) 88641 | 0.005031 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.010160 | | 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | -0.004945 | | 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | -0.005251 | | 1 1 3 3 | 2 1 2 2 | 182 181 | (-) 88906 | 0.005508 | | 1 1 3 3 | 3 1 2 2 | 183 181 | (-) 89088 | -0.004549 | | 1 1 3 3 | 4 1 2 2 | 184 181 | (-) 89271 | -0.010160 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.005187 | | 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | -0.005251 | | 1 1 3 3 | 4 3 2 2 | 184 183 | (-) 89273 | 0.004945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.004200 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= 0.514355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494595 13.458609 2 0.514368 13.996666 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -457.984879063974233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1496 % Double Excitation Contribution (+/-): 0.3449 % / 0.5055 % ||T1||/||T2|| : 10.7977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.658195 | | 3 3 | 1 2 | 285 | | 0.658195 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.036919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9316 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8766 % Double Excitation Contribution (+/-): 0.2080 % / 0.9153 % ||T1||/||T2|| : 9.3819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.687436 | | 3 3 | 1 2 | 285 | | -0.687436 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.045900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198873 Printed all double excitations greater than 0.021198 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.494595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494619 13.459278 Converged root to diff. -0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -458.004627740323372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1512 % Double Excitation Contribution (+/-): 0.3440 % / 0.5048 % ||T1||/||T2|| : 10.8077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.658204 | | 3 3 | 1 2 | 285 | | 0.658204 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.036851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9316 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.018427 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.536464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3786409063 10.3033431797 2 0.4585323339 12.4772995116 3 0.5345728070 14.5464660408 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.120606200760562 @@ 2 2 -458.040714773148579 @@ 2 3 -457.964674300040258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5989 % Double Excitation Contribution : 4.4011 % ||T1||/||T2|| : 4.6607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.948473 | | 1 2 | 3 2 | 161 | | -0.202146 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.092743 | | 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.044397 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.068008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195549 Printed all double excitations greater than 0.041958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6823 % Double Excitation Contribution : 4.3177 % ||T1||/||T2|| : 4.7075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.899473 | | 1 2 | 3 2 | 161 | | -0.274877 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.056717 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.060623 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.071690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.195635 Printed all double excitations greater than 0.041558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6675 % Double Excitation Contribution : 4.3325 % ||T1||/||T2|| : 4.6991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.338769 | | 1 2 | 3 2 | 161 | | 0.842432 | | 1 2 | 5 2 | 163 | | -0.260557 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.058429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.195620 Printed all double excitations greater than 0.041629 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= 0.534573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378642 10.303366 2 0.458534 12.477332 3 0.534574 14.546499 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -457.964673085232221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5989 % Double Excitation Contribution : 4.4011 % ||T1||/||T2|| : 4.6607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.948474 | | 1 2 | 3 2 | 161 | | -0.202144 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.092744 | | 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.044397 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.068008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195549 Printed all double excitations greater than 0.041958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6823 % Double Excitation Contribution : 4.3177 % ||T1||/||T2|| : 4.7075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.899475 | | 1 2 | 3 2 | 161 | | -0.274874 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.056717 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.060623 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.071690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.195635 Printed all double excitations greater than 0.041558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6675 % Double Excitation Contribution : 4.3325 % ||T1||/||T2|| : 4.6991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.338763 | | 1 2 | 3 2 | 161 | | 0.842434 | | 1 2 | 5 2 | 163 | | -0.260558 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.058430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.195620 Printed all double excitations greater than 0.041629 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= 0.458534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378725 10.305628 2 0.458620 12.479677 Converged root to diff. -0.000086 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -458.040627397910953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6253 % Double Excitation Contribution : 4.3747 % ||T1||/||T2|| : 4.6753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.948621 | | 1 2 | 3 2 | 161 | | -0.202126 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.092300 | | 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.044330 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.067562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195576 Printed all double excitations greater than 0.041832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7030 % Double Excitation Contribution : 4.2970 % ||T1||/||T2|| : 4.7193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.899608 | | 1 2 | 3 2 | 161 | | -0.274860 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.056386 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.060362 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.071400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.195656 Printed all double excitations greater than 0.041458 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.378725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378809 10.307929 Converged root to diff. -0.000085 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -458.120437684494277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6504 % Double Excitation Contribution : 4.3496 % ||T1||/||T2|| : 4.6894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.948756 | | 1 2 | 3 2 | 161 | | -0.202122 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.091877 | | 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.044265 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.067135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195602 Printed all double excitations greater than 0.041711 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.515468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3670361554 9.9875618439 2 0.4344439941 11.8218224416 3 0.5139097145 13.9841946906 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.132210951675177 @@ 2 2 -458.064803112972299 @@ 2 3 -457.985337392584711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7968 % Double Excitation Contribution (+/-): 0.2706 % / 0.9326 % ||T1||/||T2|| : 9.0616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.933225 | | 1 2 | 3 2 | 161 | | -0.302257 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.034854 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.023739 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.033523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9248 % Double Excitation Contribution (+/-): 0.2150 % / 0.8602 % ||T1||/||T2|| : 9.5922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | -0.222677 | | 1 2 | 2 2 | 160 | | 0.798358 | | 1 2 | 3 2 | 161 | | -0.425027 | | 1 2 | 5 2 | 163 | | 0.289027 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.023640 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.029731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7975 % Double Excitation Contribution (+/-): 0.2544 % / 0.9481 % ||T1||/||T2|| : 9.0642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.546605 | | 1 2 | 3 2 | 161 | | 0.738224 | | 1 2 | 5 2 | 163 | | -0.235176 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.024032 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.026621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.198794 Printed all double excitations greater than 0.021932 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= 0.513910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367035 9.987534 2 0.434444 11.821811 3 0.513909 13.984174 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -457.985338143810509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7968 % Double Excitation Contribution (+/-): 0.2706 % / 0.9326 % ||T1||/||T2|| : 9.0616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.933227 | | 1 2 | 3 2 | 161 | | -0.302253 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.034855 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.023739 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.033523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9248 % Double Excitation Contribution (+/-): 0.2150 % / 0.8602 % ||T1||/||T2|| : 9.5922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | -0.222668 | | 1 2 | 2 2 | 160 | | 0.798362 | | 1 2 | 3 2 | 161 | | -0.425026 | | 1 2 | 5 2 | 163 | | 0.289025 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.023641 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.029731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7975 % Double Excitation Contribution (+/-): 0.2544 % / 0.9481 % ||T1||/||T2|| : 9.0642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.546598 | | 1 2 | 3 2 | 161 | | 0.738228 | | 1 2 | 5 2 | 163 | | -0.235179 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.024032 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.026621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.198794 Printed all double excitations greater than 0.021932 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= 0.434444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367105 9.989445 2 0.434516 11.823773 Converged root to diff. -0.000072 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -458.064731447103554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8044 % Double Excitation Contribution (+/-): 0.2686 % / 0.9270 % ||T1||/||T2|| : 9.0906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.933284 | | 1 2 | 3 2 | 161 | | -0.302221 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.034672 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.023552 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.033302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9300 % Double Excitation Contribution (+/-): 0.2137 % / 0.8564 % ||T1||/||T2|| : 9.6153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | -0.222658 | | 1 2 | 2 2 | 160 | | 0.798432 | | 1 2 | 3 2 | 161 | | -0.425000 | | 1 2 | 5 2 | 163 | | 0.288987 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.023525 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.029613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020689 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.367105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367164 9.991032 Converged root to diff. -0.000058 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -458.132083435387358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8103 % Double Excitation Contribution (+/-): 0.2670 % / 0.9227 % ||T1||/||T2|| : 9.1136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.933321 | | 1 2 | 3 2 | 161 | | -0.302220 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.034530 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.023406 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.033132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021814 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.536464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3786409063 10.3033431798 2 0.4585323339 12.4772995117 3 0.5345728071 14.5464660411 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.120606200759596 @@ 3 2 -458.040714773143009 @@ 3 3 -457.964674300029742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5989 % Double Excitation Contribution : 4.4011 % ||T1||/||T2|| : 4.6607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.948473 | | 1 3 | 3 2 | 183 | | -0.202146 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.092743 | | 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.044397 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.068008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195549 Printed all double excitations greater than 0.041958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6823 % Double Excitation Contribution : 4.3177 % ||T1||/||T2|| : 4.7075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.899473 | | 1 3 | 3 2 | 183 | | -0.274877 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.056717 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.071690 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.060623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.195635 Printed all double excitations greater than 0.041558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6675 % Double Excitation Contribution : 4.3325 % ||T1||/||T2|| : 4.6991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.338769 | | 1 3 | 3 2 | 183 | | 0.842432 | | 1 3 | 5 2 | 185 | | -0.260557 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.058429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.195620 Printed all double excitations greater than 0.041629 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= 0.534573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378642 10.303366 2 0.458534 12.477332 3 0.534574 14.546499 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -457.964673085237223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5989 % Double Excitation Contribution : 4.4011 % ||T1||/||T2|| : 4.6607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.948474 | | 1 3 | 3 2 | 183 | | -0.202144 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.092744 | | 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.044397 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.068008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195549 Printed all double excitations greater than 0.041958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6823 % Double Excitation Contribution : 4.3177 % ||T1||/||T2|| : 4.7075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.899475 | | 1 3 | 3 2 | 183 | | -0.274874 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.056717 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.071690 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.060623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.195635 Printed all double excitations greater than 0.041558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6675 % Double Excitation Contribution : 4.3325 % ||T1||/||T2|| : 4.6991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.338763 | | 1 3 | 3 2 | 183 | | 0.842434 | | 1 3 | 5 2 | 185 | | -0.260558 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.058430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.195620 Printed all double excitations greater than 0.041629 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= 0.458534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378725 10.305628 2 0.458620 12.479677 Converged root to diff. -0.000086 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -458.040627397909191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6253 % Double Excitation Contribution : 4.3747 % ||T1||/||T2|| : 4.6753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.948621 | | 1 3 | 3 2 | 183 | | -0.202126 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.092300 | | 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.044330 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.067562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195576 Printed all double excitations greater than 0.041832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7030 % Double Excitation Contribution : 4.2970 % ||T1||/||T2|| : 4.7193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.899608 | | 1 3 | 3 2 | 183 | | -0.274860 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.056386 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.071400 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.060362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.195656 Printed all double excitations greater than 0.041458 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.378725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378809 10.307929 Converged root to diff. -0.000085 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -458.120437684492742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6504 % Double Excitation Contribution : 4.3496 % ||T1||/||T2|| : 4.6894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.948756 | | 1 3 | 3 2 | 183 | | -0.202122 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.091877 | | 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.044265 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.067135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195602 Printed all double excitations greater than 0.041711 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.515468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3670361554 9.9875618441 2 0.4344439941 11.8218224416 3 0.5139097145 13.9841946906 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.132210951670572 @@ 3 2 -458.064803112972641 @@ 3 3 -457.985337392586416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7968 % Double Excitation Contribution (+/-): 0.2706 % / 0.9326 % ||T1||/||T2|| : 9.0616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.933225 | | 1 3 | 3 2 | 183 | | -0.302257 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.034854 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.033523 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.023739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9248 % Double Excitation Contribution (+/-): 0.2150 % / 0.8602 % ||T1||/||T2|| : 9.5922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | -0.222677 | | 1 3 | 2 2 | 182 | | 0.798358 | | 1 3 | 3 2 | 183 | | -0.425027 | | 1 3 | 5 2 | 185 | | 0.289027 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.023640 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.029731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7975 % Double Excitation Contribution (+/-): 0.2544 % / 0.9481 % ||T1||/||T2|| : 9.0642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.546605 | | 1 3 | 3 2 | 183 | | 0.738224 | | 1 3 | 5 2 | 185 | | -0.235176 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.024032 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.026621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.198794 Printed all double excitations greater than 0.021932 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= 0.513910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367035 9.987534 2 0.434444 11.821811 3 0.513909 13.984174 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -457.985338143811816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7968 % Double Excitation Contribution (+/-): 0.2706 % / 0.9326 % ||T1||/||T2|| : 9.0616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.933227 | | 1 3 | 3 2 | 183 | | -0.302253 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.034855 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.033523 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.023739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9248 % Double Excitation Contribution (+/-): 0.2150 % / 0.8602 % ||T1||/||T2|| : 9.5922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | -0.222668 | | 1 3 | 2 2 | 182 | | 0.798362 | | 1 3 | 3 2 | 183 | | -0.425026 | | 1 3 | 5 2 | 185 | | 0.289025 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.023641 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.029731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7975 % Double Excitation Contribution (+/-): 0.2544 % / 0.9481 % ||T1||/||T2|| : 9.0642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.546598 | | 1 3 | 3 2 | 183 | | 0.738228 | | 1 3 | 5 2 | 185 | | -0.235179 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.024032 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.026621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.198794 Printed all double excitations greater than 0.021932 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= 0.434444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367105 9.989445 2 0.434516 11.823773 Converged root to diff. -0.000072 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -458.064731447095824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8044 % Double Excitation Contribution (+/-): 0.2686 % / 0.9270 % ||T1||/||T2|| : 9.0906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.933284 | | 1 3 | 3 2 | 183 | | -0.302221 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.034672 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.033302 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.023552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9300 % Double Excitation Contribution (+/-): 0.2137 % / 0.8564 % ||T1||/||T2|| : 9.6153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | -0.222658 | | 1 3 | 2 2 | 182 | | 0.798432 | | 1 3 | 3 2 | 183 | | -0.425000 | | 1 3 | 5 2 | 185 | | 0.288987 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.023525 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.029613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020689 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.367105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367164 9.991032 Converged root to diff. -0.000058 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -458.132083435382640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8103 % Double Excitation Contribution (+/-): 0.2670 % / 0.9227 % ||T1||/||T2|| : 9.1136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.933321 | | 1 3 | 3 2 | 183 | | -0.302220 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.034530 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.033132 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.023406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021814 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.590905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5247603664 14.2794559477 2 0.5283157655 14.3762032778 3 0.5898875021 16.0516554605 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.974486740712223 @@ 4 2 -457.970931341639755 @@ 4 3 -457.909359604980750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5270 % Double Excitation Contribution : 4.4730 % ||T1||/||T2|| : 4.6213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.684560 | | 3 2 | 1 2 | 79 | | 0.684560 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062318 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055486 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055486 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195476 Printed all double excitations greater than 0.042299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7027 % Double Excitation Contribution : 4.2973 % ||T1||/||T2|| : 4.7192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.682416 | | 3 2 | 1 2 | 79 | | -0.682416 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.052645 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.052645 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052645 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.052645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195656 Printed all double excitations greater than 0.041460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9194 % Double Excitation Contribution : 4.0806 % ||T1||/||T2|| : 4.8483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | -0.682950 | | 3 2 | 2 2 | 80 | | 0.682950 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.008739 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010167 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.008739 | | 3 2 1 1 | 5 2 5 5 | 97 94 | 20836 | -0.008247 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010167 | | 3 2 1 1 | 2 5 5 5 | 94 97 | 21502 | 0.008247 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.011171 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.028975 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.015561 | | 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.008158 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.012863 | | 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | 0.009326 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.028975 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.012863 | | 1 2 3 1 | 35 2 2 4 | 215 71 | 15825 | -0.009326 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.011937 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.018216 | | 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.027706 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.013641 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.017421 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.012233 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.027706 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.017421 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.012233 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.028975 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.027706 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.012863 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.017421 | | 3 1 1 2 | 2 14 4 1 | 71 129 | 28615 | 0.009326 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.012233 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.011937 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.011171 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.018216 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.028975 | | 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.027706 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.015561 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.013641 | | 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.008158 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.012863 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.017421 | | 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | 0.009326 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.012233 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.011934 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.014501 | | 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.016154 | | 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.008697 | | 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.011934 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.011934 | | 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.014501 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.014501 | | 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.011934 | | 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.014501 | | 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.016154 | | 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.008697 | | 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.016154 | | 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.016154 | | 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.008697 | | 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.008697 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.016258 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.010124 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021293 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.012852 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.012395 | | 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | 0.012059 | | 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.010111 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.018546 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.012274 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.010322 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018771 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013216 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018378 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.009734 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.021293 | | 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.012059 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.008575 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009889 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.032084 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.014430 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.016075 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018771 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.010803 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008678 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018378 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.009734 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.021293 | | 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.012059 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.008575 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018378 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.014034 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.008519 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.009734 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.015996 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010738 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018771 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010229 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008355 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008630 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018771 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.008575 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.008575 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009889 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.016258 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.010124 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.021293 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.012852 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.012395 | | 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | 0.012059 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.014430 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.016075 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018771 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.010803 | | 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.010111 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010229 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008355 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008630 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018771 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018771 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013216 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.015996 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008678 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018378 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.014034 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.008519 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.009734 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010738 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018771 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.032084 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.018546 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.012274 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.010322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195877 Printed all double excitations greater than 0.008080 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= 0.589888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524761 14.279477 2 0.528316 14.376220 3 0.589888 16.051677 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 -457.909358796356116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5270 % Double Excitation Contribution : 4.4730 % ||T1||/||T2|| : 4.6213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.684560 | | 3 2 | 1 2 | 79 | | 0.684560 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062318 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055486 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055486 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195476 Printed all double excitations greater than 0.042299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7027 % Double Excitation Contribution : 4.2973 % ||T1||/||T2|| : 4.7192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.682416 | | 3 2 | 1 2 | 79 | | -0.682416 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.052645 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.052645 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052645 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.052645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195656 Printed all double excitations greater than 0.041460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9194 % Double Excitation Contribution : 4.0806 % ||T1||/||T2|| : 4.8483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | -0.682950 | | 3 2 | 2 2 | 80 | | 0.682950 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.008739 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010167 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.008739 | | 3 2 1 1 | 5 2 5 5 | 97 94 | 20836 | -0.008247 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010167 | | 3 2 1 1 | 2 5 5 5 | 94 97 | 21502 | 0.008247 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.011171 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.028975 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.015561 | | 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.008158 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.012863 | | 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | 0.009326 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.028975 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.012863 | | 1 2 3 1 | 35 2 2 4 | 215 71 | 15825 | -0.009326 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.011937 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.018216 | | 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.027706 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.013641 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.017421 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.012233 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.027706 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.017421 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.012233 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.028975 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.027706 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.012863 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.017421 | | 3 1 1 2 | 2 14 4 1 | 71 129 | 28615 | 0.009326 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.012233 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.011937 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.011171 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.018216 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.028975 | | 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.027706 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.015561 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.013641 | | 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.008158 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.012863 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.017421 | | 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | 0.009326 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.012233 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.011934 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.014501 | | 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.016154 | | 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.008697 | | 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.011934 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.011934 | | 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.014501 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.014501 | | 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.011934 | | 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.014501 | | 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.016154 | | 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.008697 | | 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.016154 | | 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.016154 | | 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.008697 | | 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.008697 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.016258 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.010124 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021293 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.012852 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.012395 | | 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | 0.012059 | | 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.010111 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.018546 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.012274 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.010322 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018771 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013216 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018378 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.009734 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.021293 | | 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.012059 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.008575 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009889 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.032084 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.014430 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.016075 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018771 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.010803 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008678 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018378 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.009734 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.021293 | | 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.012059 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.008575 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018378 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.014034 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.008519 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.009734 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.015996 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010738 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018771 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010229 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008355 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008630 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018771 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.008575 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.008575 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009889 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.016258 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.010124 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.021293 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.012852 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.012395 | | 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | 0.012059 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.014430 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.016075 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018771 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.010803 | | 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.010111 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010229 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008355 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008630 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018771 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018771 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013216 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.015996 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008678 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018378 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.014034 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.008519 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.009734 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010738 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018771 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.032084 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.018546 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.012274 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.010322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195877 Printed all double excitations greater than 0.008080 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= 0.528316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524833 14.281428 2 0.528379 14.377919 Converged root to diff. -0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -457.970868300007851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5452 % Double Excitation Contribution : 4.4548 % ||T1||/||T2|| : 4.6312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.684627 | | 3 2 | 1 2 | 79 | | 0.684627 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062160 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055290 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055290 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195494 Printed all double excitations greater than 0.042213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7203 % Double Excitation Contribution : 4.2797 % ||T1||/||T2|| : 4.7293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.682482 | | 3 2 | 1 2 | 79 | | -0.682482 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.052453 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.052453 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052453 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.052453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195674 Printed all double excitations greater than 0.041375 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.524833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524835 14.281497 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 -457.974411728937810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5452 % Double Excitation Contribution : 4.4548 % ||T1||/||T2|| : 4.6312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.684627 | | 3 2 | 1 2 | 79 | | 0.684627 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062160 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055290 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055290 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195494 Printed all double excitations greater than 0.042213 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.564744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5143228706 13.9954372409 2 0.5293044639 14.4031071321 3 0.5645323969 15.3617079504 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.984924236452514 @@ 4 2 -457.969942643156571 @@ 4 3 -457.934714710211551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8730 % Double Excitation Contribution (+/-): 0.2087 % / 0.9183 % ||T1||/||T2|| : 9.3663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.687422 | | 3 2 | 1 2 | 79 | | 0.687422 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025061 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6627 % Double Excitation Contribution (+/-): 0.2317 % / 1.1056 % ||T1||/||T2|| : 8.5893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.694429 | | 3 2 | 1 2 | 79 | | 0.694429 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030252 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198658 Printed all double excitations greater than 0.023129 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1220 % Double Excitation Contribution (+/-): 0.1444 % / 0.7336 % ||T1||/||T2|| : 10.6250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.685438 | | 3 2 | 2 2 | 80 | | 0.685438 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003927 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003927 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004801 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005261 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004801 | | 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | 0.003929 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005261 | | 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | -0.003929 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005513 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.007123 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.004011 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004653 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004054 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.014395 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.006496 | | 1 2 3 1 | 35 2 2 4 | 215 71 | (-) 15825 | 0.004549 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005618 | | 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | -0.003939 | | 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | 0.004058 | | 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003792 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004674 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.012831 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.008493 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.005608 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004054 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.014395 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004674 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.012831 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.006496 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.008493 | | 3 1 1 2 | 2 14 4 1 | 71 129 | (-) 28615 | -0.004549 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.005608 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005513 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.007123 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005618 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.004011 | | 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | 0.003939 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004653 | | 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | 0.004058 | | 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003792 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005036 | | 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004607 | | 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | 0.006909 | | 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.007844 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | 0.006079 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | 0.006909 | | 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | 0.004485 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.006404 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.007844 | | 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.008261 | | 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.003769 | | 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | 0.004446 | | 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004607 | | 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006830 | | 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.008261 | | 1 1 3 2 | 24 32 1 2 | 161 190 | (+) 42308 | -0.004622 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.004480 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.003769 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.003842 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005036 | | 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | 0.004446 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.007809 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.004886 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.005199 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.004145 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.010944 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.006467 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.006107 | | 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.006173 | | 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.005091 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.006991 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.006128 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.005255 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004802 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.005169 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016129 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.004924 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.007565 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006059 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003797 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004524 | | 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.003937 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.004735 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005569 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.003952 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.004029 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005540 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.009511 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007071 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004262 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005014 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008156 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004732 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.005420 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009512 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.005109 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.004735 | | 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.003952 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.005169 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.007809 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.004886 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.005199 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004145 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.010944 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.006467 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.006107 | | 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.006173 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.004924 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.007565 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006059 | | 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.005091 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.005109 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004802 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005569 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008156 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003797 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004524 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005540 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009511 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007071 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004262 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005014 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.005420 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009512 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016129 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004732 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.006991 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.004029 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.006128 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.005255 | | 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.003937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.199120 Printed all double excitations greater than 0.003748 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= 0.564532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514323 13.995435 2 0.529304 14.403105 3 0.564532 15.361709 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 -457.934714680437992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8730 % Double Excitation Contribution (+/-): 0.2087 % / 0.9183 % ||T1||/||T2|| : 9.3663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.687422 | | 3 2 | 1 2 | 79 | | 0.687422 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025061 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6627 % Double Excitation Contribution (+/-): 0.2317 % / 1.1056 % ||T1||/||T2|| : 8.5893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.694429 | | 3 2 | 1 2 | 79 | | 0.694429 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030252 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198658 Printed all double excitations greater than 0.023129 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1220 % Double Excitation Contribution (+/-): 0.1444 % / 0.7336 % ||T1||/||T2|| : 10.6250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.685438 | | 3 2 | 2 2 | 80 | | 0.685438 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003927 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003927 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004801 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005261 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004801 | | 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | 0.003929 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005261 | | 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | -0.003929 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005513 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.007123 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.004011 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004653 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004054 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.014395 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.006496 | | 1 2 3 1 | 35 2 2 4 | 215 71 | (-) 15825 | 0.004549 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005618 | | 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | -0.003939 | | 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | 0.004058 | | 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003792 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004674 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.012831 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.008493 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.005608 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004054 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.014395 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004674 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.012831 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.006496 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.008493 | | 3 1 1 2 | 2 14 4 1 | 71 129 | (-) 28615 | -0.004549 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.005608 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005513 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.007123 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005618 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.004011 | | 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | 0.003939 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004653 | | 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | 0.004058 | | 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003792 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005036 | | 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004607 | | 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | 0.006909 | | 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.007844 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | 0.006079 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | 0.006909 | | 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | 0.004485 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.006404 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.007844 | | 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.008261 | | 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.003769 | | 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | 0.004446 | | 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004607 | | 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006830 | | 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.008261 | | 1 1 3 2 | 24 32 1 2 | 161 190 | (+) 42308 | -0.004622 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.004480 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.003769 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.003842 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005036 | | 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | 0.004446 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.007809 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.004886 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.005199 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.004145 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.010944 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.006467 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.006107 | | 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.006173 | | 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.005091 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.006991 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.006128 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.005255 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004802 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.005169 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016129 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.004924 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.007565 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006059 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003797 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004524 | | 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.003937 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.004735 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005569 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.003952 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.004029 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005540 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.009511 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007071 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004262 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005014 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008156 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004732 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.005420 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009512 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.005109 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.004735 | | 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.003952 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.005169 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.007809 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.004886 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.005199 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004145 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.010944 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.006467 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.006107 | | 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.006173 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.004924 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.007565 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006059 | | 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.005091 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.005109 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004802 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005569 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008156 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003797 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004524 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005540 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009511 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007071 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004262 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005014 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.005420 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009512 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016129 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004732 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.006991 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.004029 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.006128 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.005255 | | 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.003937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.199120 Printed all double excitations greater than 0.003748 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= 0.529304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514355 13.996309 2 0.529342 14.404122 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -457.969905341685660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8754 % Double Excitation Contribution (+/-): 0.2082 % / 0.9163 % ||T1||/||T2|| : 9.3768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.687434 | | 3 2 | 1 2 | 79 | | 0.687434 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025011 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6658 % Double Excitation Contribution (+/-): 0.2311 % / 1.1031 % ||T1||/||T2|| : 8.5994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.694441 | | 3 2 | 1 2 | 79 | | 0.694441 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030206 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.023102 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.514355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514351 13.996189 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -457.984896592986900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8754 % Double Excitation Contribution (+/-): 0.2082 % / 0.9163 % ||T1||/||T2|| : 9.3768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.687434 | | 3 2 | 1 2 | 79 | | 0.687434 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025011 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021209 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -458.1010735644 Total MP2 energy: -458.4741810330 Total CC2 energy: -458.4753689951 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5296926 | 14.41367 | 116254.084 | 97.65 | | ^1A1 | 2 | 0.5602478 | 15.24512 | 122960.185 | 96.02 | | ^1A1 | 3 | 0.5710677 | 15.53954 | 125334.874 | 96.66 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4967242 | 13.51655 | 109018.357 | 99.41 | | ^3A1 | 2 | 0.5179211 | 14.09335 | 113670.533 | 99.24 | | ^3A1 | 3 | 0.5323482 | 14.48593 | 116836.921 | 99.36 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3820165 | 10.39520 | 83842.921 | 97.02 | | ^1B1 | 2 | 0.4632245 | 12.60498 | 101666.033 | 97.21 | | ^1B1 | 3 | 0.5398934 | 14.69125 | 118492.910 | 97.31 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3699454 | 10.06673 | 81193.620 | 99.16 | | ^3B1 | 2 | 0.4379131 | 11.91622 | 96110.814 | 99.27 | | ^3B1 | 3 | 0.5176917 | 14.08711 | 113620.187 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3820165 | 10.39520 | 83842.921 | 97.02 | | ^1B2 | 2 | 0.4632245 | 12.60498 | 101666.033 | 97.21 | | ^1B2 | 3 | 0.5398934 | 14.69125 | 118492.910 | 97.31 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3699454 | 10.06673 | 81193.620 | 99.16 | | ^3B2 | 2 | 0.4379131 | 11.91622 | 96110.814 | 99.27 | | ^3B2 | 3 | 0.5176917 | 14.08711 | 113620.187 | 99.19 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5296925 | 14.41367 | 116254.064 | 97.16 | | ^1A2 | 2 | 0.5331927 | 14.50891 | 117022.273 | 97.30 | | ^1A2 | 3 | 0.5970670 | 16.24702 | 131041.068 | 97.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5179215 | 14.09336 | 113670.640 | 99.24 | | ^3A2 | 2 | 0.5343799 | 14.54122 | 117282.841 | 99.12 | | ^3A2 | 3 | 0.5688134 | 15.47820 | 124840.107 | 99.45 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -457.9456764098 2 ^1A1 -457.9151211658 3 ^1A1 -457.9043012853 1 ^3A1 -457.9786448068 2 ^3A1 -457.9574479321 3 ^3A1 -457.9430208070 1 ^1B1 -458.0933525372 2 ^1B1 -458.0121444595 3 ^1B1 -457.9354755663 1 ^3B1 -458.1054236398 2 ^3B1 -458.0374559016 3 ^3B1 -457.9576773281 1 ^1B2 -458.0933525372 2 ^1B2 -458.0121444595 3 ^1B2 -457.9354755663 1 ^3B2 -458.1054236398 2 ^3B2 -458.0374559016 3 ^3B2 -457.9576773281 1 ^1A2 -457.9456764993 2 ^1A2 -457.9421762801 3 ^1A2 -457.8783019526 1 ^3A2 -457.9574474453 2 ^3A2 -457.9409890479 3 ^3A2 -457.9065556108 Total SCF energy: -458.1010735644 Total RSTAR energy: -458.4753689951 Total CCSD energy: -458.4884418253 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5270652 | 14.34217 | 115677.439 | 96.88 | | ^1A1 | 2 | 0.5554193 | 15.11373 | 121900.449 | 94.48 | | ^1A1 | 3 | 0.5694303 | 15.49499 | 124975.510 | 95.83 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4954173 | 13.48099 | 108731.530 | 99.29 | | ^3A1 | 2 | 0.5160441 | 14.04228 | 113258.595 | 99.08 | | ^3A1 | 3 | 0.5287920 | 14.38916 | 116056.421 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3812712 | 10.37492 | 83679.354 | 96.42 | | ^1B1 | 2 | 0.4607704 | 12.53820 | 101127.421 | 96.40 | | ^1B1 | 3 | 0.5364643 | 14.59794 | 117740.294 | 96.34 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3688874 | 10.03794 | 80961.416 | 99.03 | | ^3B1 | 2 | 0.4356630 | 11.85499 | 95616.977 | 99.11 | | ^3B1 | 3 | 0.5154680 | 14.02660 | 113132.157 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3812712 | 10.37492 | 83679.354 | 96.42 | | ^1B2 | 2 | 0.4607704 | 12.53820 | 101127.421 | 96.40 | | ^1B2 | 3 | 0.5364643 | 14.59794 | 117740.294 | 96.34 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3688874 | 10.03794 | 80961.416 | 99.03 | | ^3B2 | 2 | 0.4356630 | 11.85499 | 95616.977 | 99.11 | | ^3B2 | 3 | 0.5154680 | 14.02660 | 113132.157 | 99.02 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5270651 | 14.34217 | 115677.426 | 96.29 | | ^1A2 | 2 | 0.5305832 | 14.43790 | 116449.549 | 96.48 | | ^1A2 | 3 | 0.5909052 | 16.07935 | 129688.699 | 96.43 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5160444 | 14.04228 | 113258.656 | 99.08 | | ^3A2 | 2 | 0.5312570 | 14.45624 | 116597.427 | 98.91 | | ^3A2 | 3 | 0.5647436 | 15.36745 | 123946.888 | 99.24 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -457.9613766294 2 ^1A1 -457.9330225056 3 ^1A1 -457.9190115002 1 ^3A1 -457.9930245186 2 ^3A1 -457.9723976933 3 ^3A1 -457.9596498588 1 ^1B1 -458.1071706321 2 ^1B1 -458.0276713892 3 ^1B1 -457.9519775664 1 ^3B1 -458.1195544677 2 ^3B1 -458.0527788183 3 ^3B1 -457.9729737863 1 ^1B2 -458.1071706321 2 ^1B2 -458.0276713892 3 ^1B2 -457.9519775664 1 ^3B2 -458.1195544677 2 ^3B2 -458.0527788183 3 ^3B2 -457.9729737863 1 ^1A2 -457.9613766877 2 ^1A2 -457.9578586343 3 ^1A2 -457.8975366275 1 ^3A2 -457.9723974139 2 ^3A2 -457.9571848538 3 ^3A2 -457.9236982458 Total SCF energy: -458.1010735644 Total RSTAR energy: -458.4884418253 Total CC3 energy: -458.4992471071 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5248385 | 14.28158 | 115188.734 | 96.29 | | ^1A1 | 2 | 0.5515764 | 15.00916 | 121057.029 | 92.87 | | ^1A1 | 3 | 0.5655970 | 15.39068 | 124134.184 | 94.82 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4946194 | 13.45928 | 108556.402 | 99.15 | | ^3A1 | 2 | 0.5143680 | 13.99667 | 112890.736 | 98.88 | | ^3A1 | 3 | 0.5278658 | 14.36396 | 115853.143 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3788094 | 10.30793 | 83139.058 | 95.65 | | ^1B1 | 2 | 0.4586197 | 12.47968 | 100655.391 | 95.70 | | ^1B1 | 3 | 0.5345740 | 14.54650 | 117325.435 | 95.67 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3671637 | 9.99103 | 80583.111 | 98.81 | | ^3B1 | 2 | 0.4345157 | 11.82377 | 95365.163 | 98.93 | | ^3B1 | 3 | 0.5139090 | 13.98417 | 112789.979 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3788094 | 10.30793 | 83139.058 | 95.65 | | ^1B2 | 2 | 0.4586197 | 12.47968 | 100655.391 | 95.70 | | ^1B2 | 3 | 0.5345740 | 14.54650 | 117325.435 | 95.67 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3671637 | 9.99103 | 80583.111 | 98.81 | | ^3B2 | 2 | 0.4345157 | 11.82377 | 95365.163 | 98.93 | | ^3B2 | 3 | 0.5139090 | 13.98417 | 112789.979 | 98.80 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5248354 | 14.28150 | 115188.050 | 95.55 | | ^1A2 | 2 | 0.5283788 | 14.37792 | 115965.743 | 95.72 | | ^1A2 | 3 | 0.5898883 | 16.05168 | 129465.518 | 95.92 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5143505 | 13.99619 | 112886.888 | 98.88 | | ^3A2 | 2 | 0.5293418 | 14.40412 | 116177.088 | 98.67 | | ^3A2 | 3 | 0.5645324 | 15.36171 | 123900.545 | 99.12 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -457.9744086130 2 ^1A1 -457.9476706911 3 ^1A1 -457.9336501425 1 ^3A1 -458.0046277403 2 ^3A1 -457.9848790640 3 ^3A1 -457.9713813411 1 ^1B1 -458.1204376845 2 ^1B1 -458.0406273979 3 ^1B1 -457.9646730852 1 ^3B1 -458.1320834354 2 ^3B1 -458.0647314471 3 ^3B1 -457.9853381438 1 ^1B2 -458.1204376845 2 ^1B2 -458.0406273979 3 ^1B2 -457.9646730852 1 ^3B2 -458.1320834354 2 ^3B2 -458.0647314471 3 ^3B2 -457.9853381438 1 ^1A2 -457.9744117289 2 ^1A2 -457.9708683000 3 ^1A2 -457.9093587964 1 ^3A2 -457.9848965930 2 ^3A2 -457.9699053417 3 ^3A2 -457.9347146804 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 40182.228 40199.744 Date and time (Linux) : Thu Jan 23 06:10:00 2020 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 11 hours 9 minutes 46 seconds Total wall time used in DALTON: 11 hours 10 minutes 1 second Date and time (Linux) : Thu Jan 23 06:10:00 2020 Host name : nazare065.cluster