************************************************************************ *************** 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 18:03:25 2020 Host name : nazare095.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 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 0.20 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 2.86 seconds Total CPU time used in HERMIT: 3.39 seconds Total wall time used in HERMIT: 0.87 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 18:03:26 2020 Host name : nazare095.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.88 seconds WALL time used in FORMSUP is 0.30 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 : 1.657 0.494 .-----------------------------------. | --- 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 18:03:27 2020 Host name : nazare095.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 : 1.77 seconds Total wall time used in SIRIUS : 0.52 seconds Date and time (Linux) : Wed Jan 22 18:03:27 2020 Host name : nazare095.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8429 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.6695 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.1808 Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0919 Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0919 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster MP2 energy : -458.3297370457758575 Iter. 1: Coupled cluster CC2 energy : -458.3297160578230773 Iter. 2: Coupled cluster CC2 energy : -458.3302197907662503 Iter. 3: Coupled cluster CC2 energy : -458.3302844267536784 Iter. 4: Coupled cluster CC2 energy : -458.3302787754040537 Iter. 5: Coupled cluster CC2 energy : -458.3302785260347605 Iter. 6: Coupled cluster CC2 energy : -458.3302787315822115 Iter. 7: Coupled cluster CC2 energy : -458.3302787183139912 Iter. 8: Coupled cluster CC2 energy : -458.3302787167255588 CC2 energy converged to within 0.10D-07 is -458.330278716726 Final 2-norm of the CC vector function: 4.57612410D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.1010735644 Total MP2 energy: -458.3297370458 Total CC2 energy: -458.3302787167 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 87 Start vector guessed from diagonal ... selected element no. 44 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5298345181 14.4175306386 2 0.5611895475 15.2707443911 3 0.5716371307 15.5550375928 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.800444198667947 @@ 1 2 -457.769089169246683 @@ 1 3 -457.758641586001602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6720 % Double Excitation Contribution : 2.3280 % ||T1||/||T2|| : 6.4773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.692598 | | 3 3 | 1 1 | 110 | | -0.692598 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.047526 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.047526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197658 Printed all double excitations greater than 0.030516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1031 % Double Excitation Contribution : 3.8969 % ||T1||/||T2|| : 4.9660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.892914 | | 2 2 | 1 1 | 87 | | -0.213618 | | 3 3 | 1 1 | 110 | | -0.213618 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.041654 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.059135 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.040436 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.059135 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.040436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.196064 Printed all double excitations greater than 0.039481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6190 % Double Excitation Contribution : 3.3810 % ||T1||/||T2|| : 5.3458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.339772 | | 1 1 | 2 2 | 45 | | -0.277093 | | 2 2 | 1 1 | 87 | | 0.615811 | | 3 3 | 1 1 | 110 | | 0.615811 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.045101 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.069961 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.045101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196590 Printed all double excitations greater than 0.036775 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 87 Start vector guessed from diagonal ... selected element no. 44 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4965013542 13.5104891105 2 0.5179349416 14.0937266905 3 0.5325504519 14.4914349575 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.833777362503213 @@ 1 2 -457.812343775167392 @@ 1 3 -457.797728264839066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4211 % Double Excitation Contribution (+/-): 0.2360 % / 0.3429 % ||T1||/||T2|| : 13.1049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.661131 | | 3 3 | 1 1 | 110 | | 0.661131 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.199420 Printed all double excitations greater than 0.015217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2467 % Double Excitation Contribution (+/-): 0.1861 % / 0.5673 % ||T1||/||T2|| : 11.4781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.689659 | | 3 3 | 1 1 | 110 | | 0.689659 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.035872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3812 % Double Excitation Contribution (+/-): 0.1674 % / 0.4514 % ||T1||/||T2|| : 12.6728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | -0.401519 | | 1 1 | 3 2 | 46 | | 0.270342 | | 2 2 | 2 1 | 88 | | -0.592967 | | 3 3 | 2 1 | 111 | | -0.592967 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.004137 | | 1 1 1 1 | 5 1 2 1 | 48 1 | (+) 1129 | -0.005104 | | 1 1 1 1 | 5 1 2 1 | 48 1 | (-) 1129 | -0.003624 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | -0.003494 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.003730 | | 1 1 1 1 | 1 8 2 1 | 44 8 | (-) 954 | 0.003603 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.006763 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.007722 | | 1 1 1 1 | 5 1 2 2 | 48 44 | (-) 1172 | 0.003919 | | 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.005313 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | 0.003516 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | 0.005406 | | 1 1 1 1 | 14 1 2 2 | 57 44 | (-) 1640 | -0.003199 | | 1 1 1 1 | 3 2 2 2 | 46 45 | (-) 1080 | -0.004707 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.006069 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.004568 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.005557 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.005779 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.004372 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.004176 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | -0.004233 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | -0.004901 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.008160 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.012688 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (+) 3872 | 0.003824 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.009025 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.005320 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.007929 | | 2 1 2 1 | 5 1 1 2 | 91 44 | (-) 4139 | 0.003206 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.008667 | | 2 1 2 1 | 5 2 1 2 | 91 45 | (+) 4140 | 0.003266 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | 0.003816 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.004371 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.003196 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.003434 | | 2 1 2 1 | 4 3 1 2 | 90 46 | (-) 4051 | -0.003237 | | 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | -0.003323 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.003990 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | 0.003768 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.005140 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.003236 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (-) 3878 | -0.004043 | | 2 1 2 1 | 5 7 1 2 | 91 50 | (+) 4145 | -0.003301 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.006069 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.004568 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.005557 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.005779 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.004372 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.004176 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | 0.004233 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | -0.004901 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.008160 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.012688 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (+) 6149 | 0.003824 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.009025 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.005320 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.007929 | | 3 1 3 1 | 5 1 1 2 | 114 44 | (-) 6485 | 0.003206 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.008667 | | 3 1 3 1 | 5 2 1 2 | 114 45 | (+) 6486 | 0.003266 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | 0.003816 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.004371 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.003196 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.003434 | | 3 1 3 1 | 4 3 1 2 | 113 46 | (-) 6374 | -0.003237 | | 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | -0.003323 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.003990 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | 0.003768 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.005140 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.003236 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (-) 6155 | -0.004043 | | 3 1 3 1 | 5 7 1 2 | 114 50 | (+) 6491 | -0.003301 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.008775 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | 0.004477 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.005762 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.004033 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.006371 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004228 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.004033 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.006371 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | -0.005453 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | 0.003390 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | 0.003488 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.003722 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | -0.005453 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | 0.003390 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | -0.003488 | | 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003334 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004228 | | 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003334 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.003722 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.008775 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | 0.004477 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.003237 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.003313 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.004580 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.004769 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.009482 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.003973 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | -0.003546 | | 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | -0.005627 | | 1 2 2 1 | 7 2 1 2 | 53 25 | (-) 10181 | -0.003562 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.005360 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.004897 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.004233 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.009482 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.003973 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | 0.005627 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | -0.005360 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.004897 | | 1 1 2 2 | 4 1 1 1 | 50 47 | (-) 10050 | -0.004412 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.004412 | | 4 1 3 2 | 2 4 1 1 | 91 50 | (+) 12923 | -0.004786 | | 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | 0.007850 | | 4 1 3 2 | 1 10 1 1 | 90 56 | (+) 12839 | 0.004786 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | 0.007850 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.003237 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.003313 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.004580 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.004233 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.009482 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.003973 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | 0.005627 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | -0.005360 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.004897 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.004769 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | -0.009482 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.003973 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | -0.003546 | | 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | 0.005627 | | 1 3 3 1 | 7 2 1 2 | 64 25 | (-) 15869 | -0.003562 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.005360 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.004897 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.004412 | | 1 1 3 3 | 4 1 1 1 | 61 58 | (-) 15716 | 0.004412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.003147 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3820521269 10.3961672136 2 0.4635125713 12.6128186639 3 0.5403276772 14.7030640238 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -457.948226589814794 @@ 2 2 -457.866766145422275 @@ 2 3 -457.789951039517973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0467 % Double Excitation Contribution : 2.9533 % ||T1||/||T2|| : 5.7324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.958015 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.077175 | | 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.035971 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.057144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.197025 Printed all double excitations greater than 0.034371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2341 % Double Excitation Contribution : 2.7659 % ||T1||/||T2|| : 5.9292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.910963 | | 1 2 | 3 1 | 49 | | -0.270778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.047723 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.050281 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.059262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.197215 Printed all double excitations greater than 0.033262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3328 % Double Excitation Contribution : 2.6672 % ||T1||/||T2|| : 6.0409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.333899 | | 1 2 | 3 1 | 49 | | 0.857181 | | 1 2 | 5 1 | 51 | | -0.257791 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.045442 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.034246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.197315 Printed all double excitations greater than 0.032663 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3699363000 10.0664787933 2 0.4380303765 11.9194128716 3 0.5179312796 14.0936270432 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -457.960342416698325 @@ 2 2 -457.892248340189383 @@ 2 3 -457.812347437138783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1669 % Double Excitation Contribution (+/-): 0.2264 % / 0.6067 % ||T1||/||T2|| : 10.9103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.937646 | | 1 2 | 3 1 | 49 | | -0.295622 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.028469 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.020266 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.027205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.018255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2822 % Double Excitation Contribution (+/-): 0.1811 % / 0.5367 % ||T1||/||T2|| : 11.7606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.220040 | | 1 2 | 2 1 | 48 | | 0.800427 | | 1 2 | 3 1 | 49 | | -0.427749 | | 1 2 | 5 1 | 51 | | 0.285745 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.017087 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.019380 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.023783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.016945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2036 % Double Excitation Contribution (+/-): 0.2092 % / 0.5872 % ||T1||/||T2|| : 11.1608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.548256 | | 1 2 | 3 1 | 49 | | 0.741553 | | 1 2 | 5 1 | 51 | | -0.230385 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.019412 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.021815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.199202 Printed all double excitations greater than 0.017848 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3820521269 10.3961672136 2 0.4635125713 12.6128186639 3 0.5403276772 14.7030640238 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -457.948226589814851 @@ 3 2 -457.866766145421707 @@ 3 3 -457.789951039518598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0467 % Double Excitation Contribution : 2.9533 % ||T1||/||T2|| : 5.7324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.958015 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.057144 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.077175 | | 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.035971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.197025 Printed all double excitations greater than 0.034371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2341 % Double Excitation Contribution : 2.7659 % ||T1||/||T2|| : 5.9292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.910963 | | 1 3 | 3 1 | 60 | | -0.270778 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.050281 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.047723 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.059262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.197215 Printed all double excitations greater than 0.033262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3328 % Double Excitation Contribution : 2.6672 % ||T1||/||T2|| : 6.0409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.333899 | | 1 3 | 3 1 | 60 | | 0.857181 | | 1 3 | 5 1 | 62 | | -0.257791 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.034246 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.045442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.197315 Printed all double excitations greater than 0.032663 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3699363000 10.0664787933 2 0.4380303765 11.9194128716 3 0.5179312796 14.0936270432 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -457.960342416698438 @@ 3 2 -457.892248340189667 @@ 3 3 -457.812347437136793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1669 % Double Excitation Contribution (+/-): 0.2264 % / 0.6067 % ||T1||/||T2|| : 10.9103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.937646 | | 1 3 | 3 1 | 60 | | -0.295622 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.027205 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.028469 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.020266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.018255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2822 % Double Excitation Contribution (+/-): 0.1811 % / 0.5367 % ||T1||/||T2|| : 11.7606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.220040 | | 1 3 | 2 1 | 59 | | 0.800427 | | 1 3 | 3 1 | 60 | | -0.427749 | | 1 3 | 5 1 | 62 | | 0.285745 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.019380 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.023783 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.017087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.016945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2036 % Double Excitation Contribution (+/-): 0.2092 % / 0.5872 % ||T1||/||T2|| : 11.1608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.548256 | | 1 3 | 3 1 | 60 | | 0.741553 | | 1 3 | 5 1 | 62 | | -0.230385 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.019412 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.021815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.199202 Printed all double excitations greater than 0.017848 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5298345749 14.4175321861 2 0.5333375019 14.5128516765 3 0.5975729415 16.2607869043 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.800444141797243 @@ 4 2 -457.796941214871651 @@ 4 3 -457.732705775239253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1803 % Double Excitation Contribution : 2.8197 % ||T1||/||T2|| : 5.8707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.690853 | | 3 2 | 1 1 | 23 | | 0.690852 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.044655 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050155 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.044655 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197160 Printed all double excitations greater than 0.033584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3194 % Double Excitation Contribution : 2.6806 % ||T1||/||T2|| : 6.0253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.689059 | | 3 2 | 1 1 | 23 | | -0.689056 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.041937 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.041936 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.041937 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.041937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197301 Printed all double excitations greater than 0.032745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6787 % Double Excitation Contribution : 2.3213 % ||T1||/||T2|| : 6.4869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | -0.689935 | | 3 2 | 2 1 | 24 | | 0.689902 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007401 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.007400 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.009399 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.008890 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.009402 | | 3 2 1 1 | 5 2 2 2 | 28 25 | 2428 | -0.006659 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.008891 | | 3 2 1 1 | 2 5 2 2 | 25 28 | 2725 | 0.006659 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.008655 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.022972 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.011575 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.009541 | | 4 2 2 1 | 11 2 1 1 | 57 2 | 157 | 0.007326 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.007831 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | -0.012287 | | 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.019025 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.008400 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | 0.013026 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.010348 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.022972 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.009541 | | 1 2 3 1 | 35 2 1 1 | 92 2 | 192 | -0.007326 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.019027 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.013026 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.010348 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.022974 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.019024 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.009541 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.013026 | | 3 1 1 2 | 2 3 1 1 | 2 49 | 4802 | 0.007326 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.010348 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.007831 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.008655 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | 0.012287 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.022974 | | 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.019026 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.011576 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.008401 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.009541 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | 0.013027 | | 3 1 1 2 | 2 22 1 1 | 2 68 | 6702 | 0.007326 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.010349 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.007581 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.008902 | | 4 1 2 2 | 7 1 1 1 | 53 47 | 4653 | -0.012907 | | 4 1 2 2 | 3 3 1 1 | 49 49 | 4849 | 0.006639 | | 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | 0.007581 | | 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.008901 | | 4 1 2 2 | 11 14 1 1 | 57 60 | 5957 | 0.006639 | | 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | 0.007581 | | 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.008901 | | 4 1 2 2 | 7 15 1 1 | 53 61 | 6053 | -0.012907 | | 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | 0.007041 | | 4 1 2 2 | 4 18 1 1 | 50 64 | 6350 | -0.012907 | | 4 1 2 2 | 3 22 1 1 | 49 68 | 6749 | 0.006639 | | 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | -0.007043 | | 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | 0.007100 | | 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | 0.007100 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.007042 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.007042 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.007581 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.008900 | | 1 1 3 2 | 35 14 1 1 | 92 60 | 5992 | -0.006639 | | 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | 0.007100 | | 1 1 3 2 | 33 18 1 1 | 90 64 | 6390 | 0.012907 | | 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | -0.007101 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.011887 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.006253 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.007037 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.011182 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.007024 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.012817 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.009857 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.006929 | | 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | 0.008702 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.015231 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | -0.007795 | | 4 1 1 1 | 2 9 2 2 | 13 52 | 13481 | 0.006448 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.011439 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.009547 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.013028 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.007919 | | 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | -0.006820 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.011884 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.006252 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.011598 | | 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.007425 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.011599 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.007004 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.009556 | | 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | 0.007425 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.013028 | | 3 1 2 1 | 22 13 1 2 | 44 56 | 13784 | -0.006922 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.011602 | | 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.007425 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.007037 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.011885 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.009856 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.006205 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.006252 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.021341 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.009703 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.012505 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.013028 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.009932 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.009929 | | 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.008378 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.013028 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.011340 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.009557 | | 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | 0.007426 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.011341 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.007038 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.011886 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.009857 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.006205 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.006253 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.012818 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.009858 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.013029 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.015232 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.011440 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.009548 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.013028 | | 3 2 2 2 | 21 15 1 1 | 43 101 | 16843 | 0.006923 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.007038 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.011183 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.011600 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.007005 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.021342 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.009703 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.012507 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.013029 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.007025 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.006929 | | 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | -0.008703 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.009933 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | 0.007796 | | 2 2 3 2 | 12 10 1 1 | 57 96 | 16517 | -0.006449 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.009930 | | 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.008379 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.013028 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.007920 | | 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | 0.006820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197665 Printed all double excitations greater than 0.006094 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5179352005 14.0937337353 2 0.5345273024 14.5452277958 3 0.5690399216 15.4843639386 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.812343516274723 @@ 4 2 -457.795751414345034 @@ 4 3 -457.761238795084068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2467 % Double Excitation Contribution (+/-): 0.1861 % / 0.5672 % ||T1||/||T2|| : 11.4782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.689658 | | 3 2 | 1 1 | 23 | | 0.689658 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.019295 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.019295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1335 % Double Excitation Contribution (+/-): 0.1984 % / 0.6681 % ||T1||/||T2|| : 10.6960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.696478 | | 3 2 | 1 1 | 23 | | 0.696480 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024022 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4643 % Double Excitation Contribution (+/-): 0.1196 % / 0.4160 % ||T1||/||T2|| : 13.6264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.686721 | | 3 2 | 2 1 | 24 | | 0.686735 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003759 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003759 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004631 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.004349 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004631 | | 3 2 1 1 | 5 2 2 2 | 28 25 | (-) 2428 | 0.003140 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.004349 | | 3 2 1 1 | 2 5 2 2 | 25 28 | (-) 2725 | -0.003140 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004490 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.006277 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.002972 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.003847 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.004929 | | 4 2 2 1 | 7 2 1 2 | 53 25 | (-) 2453 | -0.003377 | | 4 2 2 1 | 11 2 1 2 | 57 25 | (-) 2457 | 0.003826 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.004194 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.010615 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.004560 | | 1 2 3 1 | 35 2 1 1 | 92 2 | (-) 192 | 0.003489 | | 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.003102 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004035 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.007943 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | -0.005986 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.004409 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.004194 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.010615 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004035 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.007942 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.004560 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | 0.005986 | | 3 1 1 2 | 2 3 1 1 | 2 49 | (-) 4802 | -0.003489 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.004410 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004490 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.006277 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.004929 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.002972 | | 3 1 1 2 | 2 18 2 1 | 25 64 | (-) 6325 | 0.003377 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.003847 | | 3 1 1 2 | 2 22 2 1 | 25 68 | (-) 6725 | 0.003826 | | 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.003102 | | 4 1 2 2 | 7 1 1 1 | 53 47 | (-) 4653 | -0.003235 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.004453 | | 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.004196 | | 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | 0.004094 | | 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | -0.004674 | | 4 1 2 2 | 11 14 1 1 | 57 60 | (-) 5957 | 0.003185 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | 0.004881 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | 0.004095 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | -0.004723 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | -0.004674 | | 4 1 2 2 | 7 15 1 1 | 53 61 | (-) 6053 | -0.006196 | | 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | 0.003361 | | 4 1 2 2 | 4 18 1 1 | 50 64 | (+) 6350 | 0.006324 | | 4 1 2 2 | 4 18 1 1 | 50 64 | (-) 6350 | -0.006195 | | 4 1 2 2 | 3 21 1 1 | 49 67 | (+) 6649 | -0.004069 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.003910 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (-) 6749 | 0.003185 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | -0.003361 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.003568 | | 4 1 2 2 | 4 24 1 1 | 50 70 | (+) 6950 | -0.003025 | | 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | 0.003518 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003104 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003105 | | 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | 0.003518 | | 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.004196 | | 1 1 3 2 | 33 18 1 1 | 90 64 | (-) 6390 | 0.003235 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.004452 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | 0.003792 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.005300 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.003991 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.006135 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.004088 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | -0.003492 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.004773 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.003155 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.003235 | | 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | -0.004137 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.005895 | | 4 1 1 1 | 3 8 2 2 | 14 51 | (+) 13414 | -0.003140 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003140 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.003710 | | 4 1 1 1 | 2 9 2 2 | 13 52 | (-) 13481 | -0.003105 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005562 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004667 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (+) 13742 | 0.003062 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.003815 | | 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | 0.003282 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005580 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | 0.003637 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.003267 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.005639 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.003316 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.004628 | | 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | -0.003650 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.006383 | | 3 1 2 1 | 2 4 1 2 | 24 47 | (+) 13152 | 0.003392 | | 3 1 2 1 | 22 13 1 2 | 44 56 | (-) 13784 | 0.003211 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.004067 | | 2 1 3 1 | 2 2 1 2 | 47 45 | (+) 13039 | -0.003449 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | 0.005227 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.005823 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.004808 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.003031 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.003076 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.010596 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | -0.003418 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.005693 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004352 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | -0.004610 | | 2 1 3 1 | 6 9 1 2 | 51 52 | (-) 13519 | 0.003937 | | 2 1 3 1 | 9 9 1 2 | 54 52 | (-) 13522 | -0.003361 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004319 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.004628 | | 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | 0.003650 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (+) 16820 | -0.003391 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004319 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | 0.003793 | | 3 2 2 2 | 1 4 1 1 | 23 90 | (+) 16075 | -0.003448 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | -0.005227 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.005822 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.004808 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.003031 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.003076 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005579 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.006135 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.004773 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.006383 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.004088 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.005894 | | 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | 0.003491 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | -0.003637 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005562 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (+) 16558 | 0.003139 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004667 | | 3 2 2 2 | 21 15 1 1 | 43 101 | (-) 16843 | 0.003210 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.004068 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.005300 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.003991 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.003267 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.005639 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.003316 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.010595 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | -0.003418 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.005693 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004351 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.003155 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.003235 | | 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | -0.004137 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | -0.004610 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003140 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.003710 | | 2 2 3 2 | 12 10 1 1 | 57 96 | (-) 16517 | -0.003105 | | 2 2 3 2 | 5 11 1 1 | 50 97 | (-) 16578 | 0.003937 | | 2 2 3 2 | 8 11 1 1 | 53 97 | (-) 16581 | -0.003361 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (+) 16778 | 0.003061 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.003815 | | 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | 0.003282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.002928 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -458.3302787167255588 Iter. 1: Coupled cluster CCSD energy : -458.3441227009920453 Iter. 2: Coupled cluster CCSD energy : -458.3482146575391312 Iter. 3: Coupled cluster CCSD energy : -458.3482122276339510 Iter. 4: Coupled cluster CCSD energy : -458.3481947673850527 Iter. 5: Coupled cluster CCSD energy : -458.3481939074143838 Iter. 6: Coupled cluster CCSD energy : -458.3481937068757475 Iter. 7: Coupled cluster CCSD energy : -458.3481941035413456 Iter. 8: Coupled cluster CCSD energy : -458.3481940857155337 Iter. 9: Coupled cluster CCSD energy : -458.3481940814820632 CCSD energy converged to within 0.10D-07 is -458.348194081482 Final 2-norm of the CC vector function: 3.22217974D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.1010735644 Total RSTAR energy: -458.3302787167 Total CCSD energy: -458.3481940815 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5270294782 14.3412016211 2 0.5553151963 15.1108951642 3 0.5692590154 15.4903257837 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.821164603290072 @@ 1 2 -457.792878885181551 @@ 1 3 -457.778935066057329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8021 % Double Excitation Contribution : 3.1979 % ||T1||/||T2|| : 5.5019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.689084 | | 3 3 | 1 1 | 110 | | -0.689084 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.053068 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.053068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196776 Printed all double excitations greater than 0.035765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2898 % Double Excitation Contribution : 5.7102 % ||T1||/||T2|| : 4.0636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.913289 | | 1 1 | 3 2 | 46 | | -0.206153 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.052520 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.058623 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.051621 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.058623 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.051621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.194206 Printed all double excitations greater than 0.047792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6995 % Double Excitation Contribution : 4.3005 % ||T1||/||T2|| : 4.7173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.217964 | | 1 1 | 2 2 | 45 | | -0.319870 | | 2 2 | 1 1 | 87 | | 0.627035 | | 3 3 | 1 1 | 110 | | 0.627035 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.048578 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.070505 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.048578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195652 Printed all double excitations greater than 0.041475 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4953727771 13.4797789660 2 0.5160501378 14.0424385720 3 0.5291088116 14.3977831626 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.852821304340011 @@ 1 2 -457.832143943657229 @@ 1 3 -457.819085269835341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2754 % Double Excitation Contribution (+/-): 0.2743 % / 0.4503 % ||T1||/||T2|| : 11.7052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.657982 | | 3 3 | 1 1 | 110 | | 0.657982 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.031247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9311 Printed all single excitations greater than 0.199274 Printed all double excitations greater than 0.017024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0570 % Double Excitation Contribution (+/-): 0.1722 % / 0.7708 % ||T1||/||T2|| : 10.2490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.687635 | | 3 3 | 1 1 | 110 | | 0.687635 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.039346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199055 Printed all double excitations greater than 0.019422 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1070 % Double Excitation Contribution (+/-): 0.1788 % / 0.7142 % ||T1||/||T2|| : 10.5345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | -0.446385 | | 1 1 | 3 2 | 46 | | 0.290664 | | 2 2 | 2 1 | 88 | | -0.570330 | | 3 3 | 2 1 | 111 | | -0.570330 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.005128 | | 1 1 1 1 | 5 1 2 1 | 48 1 | (+) 1129 | -0.005360 | | 1 1 1 1 | 5 1 2 1 | 48 1 | (-) 1129 | -0.004850 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | -0.004858 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (-) 1327 | -0.004035 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.004882 | | 1 1 1 1 | 1 8 2 1 | 44 8 | (-) 954 | 0.004606 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.007082 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.010242 | | 1 1 1 1 | 5 1 2 2 | 48 44 | (-) 1172 | 0.005658 | | 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.005527 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | 0.004241 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | 0.007546 | | 1 1 1 1 | 14 1 2 2 | 57 44 | (-) 1640 | -0.004333 | | 1 1 1 1 | 3 2 2 2 | 46 45 | (-) 1080 | -0.005876 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.006114 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.005709 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.007397 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.005550 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.006307 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.005506 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | -0.003869 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | -0.006045 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.008683 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.014618 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (+) 3872 | 0.004165 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.012740 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.005641 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.009641 | | 2 1 2 1 | 5 1 1 2 | 91 44 | (-) 4139 | 0.005989 | | 2 1 2 1 | 8 1 1 2 | 94 44 | (-) 4415 | 0.003919 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.010674 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | 0.005461 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.008055 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.003920 | | 2 1 2 1 | 4 3 1 2 | 90 46 | (-) 4051 | -0.004271 | | 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | -0.005003 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.004884 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | 0.004211 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.006141 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (-) 3878 | -0.004604 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.006114 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.005709 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.007397 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.005550 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.006307 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.005506 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | 0.003869 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | -0.006045 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.008683 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.014618 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (+) 6149 | 0.004165 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.012740 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.005641 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.009641 | | 3 1 3 1 | 5 1 1 2 | 114 44 | (-) 6485 | 0.005989 | | 3 1 3 1 | 8 1 1 2 | 117 44 | (-) 6830 | 0.003919 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.010674 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | 0.005461 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.008055 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.003920 | | 3 1 3 1 | 4 3 1 2 | 113 46 | (-) 6374 | -0.004271 | | 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | -0.005003 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.004884 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | 0.004211 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.006141 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (-) 6155 | -0.004604 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.010619 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | 0.005112 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.006103 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.004885 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.006790 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.003856 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.004885 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.006790 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | -0.005806 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.003943 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | -0.005806 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.003856 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.003943 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.010619 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | 0.005112 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.005580 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.005857 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.011204 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.005210 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | -0.005550 | | 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | -0.007608 | | 1 2 2 1 | 7 2 1 2 | 53 25 | (-) 10181 | -0.004092 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.006693 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.005603 | | 1 2 2 1 | 1 5 1 2 | 47 28 | (-) 9887 | -0.004336 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.003869 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.011204 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.005210 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | 0.007608 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | -0.006693 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.005603 | | 1 1 2 2 | 2 1 1 1 | 48 47 | (-) 9953 | -0.004813 | | 1 1 2 2 | 4 1 1 1 | 50 47 | (-) 10050 | -0.007680 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.004085 | | 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | -0.004530 | | 1 1 2 2 | 4 3 1 1 | 50 49 | (-) 10052 | 0.004018 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.007680 | | 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | -0.004530 | | 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.004018 | | 4 1 3 2 | 2 4 1 1 | 91 50 | (+) 12923 | -0.005121 | | 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | 0.007942 | | 4 1 3 2 | 1 10 1 1 | 90 56 | (+) 12839 | 0.005121 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | 0.007942 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.005580 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.003869 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.011204 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.005210 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | 0.007608 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | -0.006693 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.005603 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.005857 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | -0.011204 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.005210 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | -0.005550 | | 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | 0.007608 | | 1 3 3 1 | 7 2 1 2 | 64 25 | (-) 15869 | -0.004092 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.006693 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.005603 | | 1 3 3 1 | 1 5 1 2 | 58 28 | (-) 15509 | -0.004336 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.007680 | | 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.004018 | | 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | 0.004530 | | 1 1 3 3 | 2 1 1 1 | 59 58 | (-) 15597 | -0.004813 | | 1 1 3 3 | 4 1 1 1 | 61 58 | (-) 15716 | 0.007680 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.004085 | | 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | 0.004530 | | 1 1 3 3 | 4 3 1 1 | 61 60 | (-) 15718 | -0.004018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.199105 Printed all double excitations greater than 0.003780 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3811456665 10.3715011700 2 0.4610432068 12.5456238363 3 0.5367850605 14.6066645204 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -457.967048415023783 @@ 2 2 -457.887150874731844 @@ 2 3 -457.811409020947963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3375 % Double Excitation Contribution : 3.6625 % ||T1||/||T2|| : 5.1287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.951953 | | 1 2 | 3 1 | 49 | | -0.203434 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.081317 | | 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.041843 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.056537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196303 Printed all double excitations greater than 0.038275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3123 % Double Excitation Contribution : 3.6877 % ||T1||/||T2|| : 5.1105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.901067 | | 1 2 | 3 1 | 49 | | -0.277321 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.047548 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.053113 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.063663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.196278 Printed all double excitations greater than 0.038407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2466 % Double Excitation Contribution : 3.7534 % ||T1||/||T2|| : 5.0638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.344205 | | 1 2 | 3 1 | 49 | | 0.843798 | | 1 2 | 5 1 | 51 | | -0.260667 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.052475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.196211 Printed all double excitations greater than 0.038748 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3688484747 10.0368775611 2 0.4360302632 11.8649870192 3 0.5156750765 14.0322326329 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -457.979345606752588 @@ 2 2 -457.912163818278316 @@ 2 3 -457.832519005026256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0085 % Double Excitation Contribution (+/-): 0.2131 % / 0.7785 % ||T1||/||T2|| : 9.9928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.933308 | | 1 2 | 3 1 | 49 | | -0.304620 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.030422 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.027965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199006 Printed all double excitations greater than 0.019915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0912 % Double Excitation Contribution (+/-): 0.1742 % / 0.7346 % ||T1||/||T2|| : 10.4420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.228896 | | 1 2 | 2 1 | 48 | | 0.794983 | | 1 2 | 3 1 | 49 | | -0.427755 | | 1 2 | 5 1 | 51 | | 0.291145 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.019905 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.026072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9957 % Double Excitation Contribution (+/-): 0.2022 % / 0.8021 % ||T1||/||T2|| : 9.9281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.551698 | | 1 2 | 3 1 | 49 | | 0.735648 | | 1 2 | 5 1 | 51 | | -0.233677 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.020244 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.023315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020043 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3811456665 10.3715011701 2 0.4610432068 12.5456238365 3 0.5367850605 14.6066645204 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -457.967048415019462 @@ 3 2 -457.887150874725194 @@ 3 3 -457.811409020944836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3375 % Double Excitation Contribution : 3.6625 % ||T1||/||T2|| : 5.1287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.951953 | | 1 3 | 3 1 | 60 | | -0.203434 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.056537 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.081317 | | 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.041843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196303 Printed all double excitations greater than 0.038275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3123 % Double Excitation Contribution : 3.6877 % ||T1||/||T2|| : 5.1105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.901067 | | 1 3 | 3 1 | 60 | | -0.277321 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.053113 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.047548 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.063663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.196278 Printed all double excitations greater than 0.038407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2466 % Double Excitation Contribution : 3.7534 % ||T1||/||T2|| : 5.0638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.344205 | | 1 3 | 3 1 | 60 | | 0.843798 | | 1 3 | 5 1 | 62 | | -0.260667 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.052475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.196211 Printed all double excitations greater than 0.038748 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3688484747 10.0368775612 2 0.4360302632 11.8649870192 3 0.5156750765 14.0322326330 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -457.979345606748211 @@ 3 2 -457.912163818277691 @@ 3 3 -457.832519005023983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0085 % Double Excitation Contribution (+/-): 0.2131 % / 0.7785 % ||T1||/||T2|| : 9.9928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.933308 | | 1 3 | 3 1 | 60 | | -0.304620 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.027965 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.030422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199006 Printed all double excitations greater than 0.019915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0912 % Double Excitation Contribution (+/-): 0.1742 % / 0.7346 % ||T1||/||T2|| : 10.4420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.228896 | | 1 3 | 2 1 | 59 | | 0.794983 | | 1 3 | 3 1 | 60 | | -0.427755 | | 1 3 | 5 1 | 62 | | 0.291145 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.019905 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.026072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9957 % Double Excitation Contribution (+/-): 0.2022 % / 0.8021 % ||T1||/||T2|| : 9.9281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.551698 | | 1 3 | 3 1 | 60 | | 0.735648 | | 1 3 | 5 1 | 62 | | -0.233677 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.020244 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.023315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020043 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5270292852 14.3411963705 2 0.5305621114 14.4373294596 3 0.5914676540 16.0946535805 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.821164796243181 @@ 4 2 -457.817631970115485 @@ 4 3 -457.756726427490264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1899 % Double Excitation Contribution : 3.8101 % ||T1||/||T2|| : 5.0245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.686901 | | 3 2 | 1 1 | 23 | | 0.686901 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.048467 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.057334 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.048467 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.057334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.196153 Printed all double excitations greater than 0.039039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3870 % Double Excitation Contribution : 3.6130 % ||T1||/||T2|| : 5.1650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.684700 | | 3 2 | 1 1 | 23 | | -0.684700 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.045493 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.045493 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.045493 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.045493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.196354 Printed all double excitations greater than 0.038016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3445 % Double Excitation Contribution : 3.6555 % ||T1||/||T2|| : 5.1338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | -0.684319 | | 3 2 | 2 1 | 24 | | 0.684313 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.008607 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010191 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.008607 | | 3 2 1 1 | 5 2 2 2 | 28 25 | 2428 | -0.008121 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010191 | | 3 2 1 1 | 2 5 2 2 | 25 28 | 2725 | 0.008121 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.010455 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.027623 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.015087 | | 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | -0.008118 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.012791 | | 4 2 2 1 | 11 2 1 1 | 57 2 | 157 | 0.009036 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.010813 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | -0.016484 | | 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.025941 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.013037 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | 0.016947 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.011741 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.027623 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.012791 | | 1 2 3 1 | 35 2 1 1 | 92 2 | 192 | -0.009036 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.025941 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.016948 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.011741 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.027623 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.025941 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.012791 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.016948 | | 3 1 1 2 | 2 3 1 1 | 2 49 | 4802 | 0.009036 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.011741 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.010813 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.010456 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | 0.016484 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.027623 | | 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.025941 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.015087 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.013037 | | 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | 0.008118 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.012791 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | 0.016948 | | 3 1 1 2 | 2 22 1 1 | 2 68 | 6702 | 0.009036 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.011741 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.010372 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.013138 | | 4 1 2 2 | 7 1 1 1 | 53 47 | 4653 | -0.015125 | | 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | 0.010372 | | 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.013138 | | 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | 0.010372 | | 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.013138 | | 4 1 2 2 | 7 15 1 1 | 53 61 | 6053 | -0.015125 | | 4 1 2 2 | 4 18 1 1 | 50 64 | 6350 | -0.015125 | | 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | 0.008479 | | 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | 0.008479 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.010372 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.013138 | | 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | 0.008479 | | 1 1 3 2 | 33 18 1 1 | 90 64 | 6390 | 0.015125 | | 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | -0.008479 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.017364 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.009434 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.014269 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.009468 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.010607 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.013524 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.009903 | | 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | 0.009438 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.017254 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.011617 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.009878 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018285 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.008465 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.017364 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.009434 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.019707 | | 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.011588 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.019707 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.012149 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.011436 | | 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | 0.011588 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018285 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.019707 | | 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.011588 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.010081 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.017364 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.013304 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.008269 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.009434 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.029074 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.013674 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.015381 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018285 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.009522 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.007992 | | 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.008347 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018285 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.012741 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.011436 | | 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | 0.011588 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.012741 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.017364 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.013304 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.008269 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.009434 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.013524 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.009903 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018285 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.017254 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.011617 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.009878 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018285 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.010081 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.014269 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.009468 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.019707 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.012149 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.029074 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.013674 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.015381 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018285 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.010607 | | 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | -0.009438 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.009522 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.007992 | | 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.008347 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018285 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.008465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196310 Printed all double excitations greater than 0.007648 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5160502584 14.0424418528 2 0.5312494650 14.4560333046 3 0.5653354711 15.3835607109 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.832143823090064 @@ 4 2 -457.816944616440594 @@ 4 3 -457.782858610407459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0570 % Double Excitation Contribution (+/-): 0.1722 % / 0.7708 % ||T1||/||T2|| : 10.2492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.687634 | | 3 2 | 1 1 | 23 | | 0.687634 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.021494 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.021494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199055 Printed all double excitations greater than 0.019421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8795 % Double Excitation Contribution (+/-): 0.1882 % / 0.9324 % ||T1||/||T2|| : 9.3937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.695176 | | 3 2 | 1 1 | 23 | | 0.695176 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.027555 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.027555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.021171 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2217 % Double Excitation Contribution (+/-): 0.1241 % / 0.6542 % ||T1||/||T2|| : 11.2909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.685107 | | 3 2 | 2 1 | 24 | | 0.685107 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003937 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003937 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004755 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005273 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004755 | | 3 2 1 1 | 5 2 2 2 | 28 25 | (-) 2428 | 0.003859 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005273 | | 3 2 1 1 | 2 5 2 2 | 25 28 | (-) 2725 | -0.003859 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.003593 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005145 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.006863 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.003961 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.004633 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.005205 | | 4 2 2 1 | 7 2 1 2 | 53 25 | (-) 2453 | -0.003614 | | 4 2 2 1 | 11 2 1 2 | 57 25 | (-) 2457 | 0.003871 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.003973 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.013725 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.006437 | | 1 2 3 1 | 35 2 1 1 | 92 2 | (-) 192 | 0.004416 | | 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.003681 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004454 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.011981 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | -0.008260 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.005367 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.003973 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.013725 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004454 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.011981 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.006437 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | 0.008260 | | 3 1 1 2 | 2 3 1 1 | 2 49 | (-) 4802 | -0.004416 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.005367 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.003593 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005145 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.006863 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.005205 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.003961 | | 3 1 1 2 | 2 18 2 1 | 25 64 | (-) 6325 | 0.003614 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.004633 | | 3 1 1 2 | 2 22 2 1 | 25 68 | (-) 6725 | 0.003871 | | 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.003681 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.004839 | | 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.004363 | | 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | 0.005919 | | 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | -0.007035 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | 0.005089 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | 0.005919 | | 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | 0.003737 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | -0.005585 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | -0.007035 | | 4 1 2 2 | 7 15 1 1 | 53 61 | (-) 6053 | -0.007667 | | 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | 0.003647 | | 4 1 2 2 | 4 18 1 1 | 50 64 | (+) 6350 | 0.006203 | | 4 1 2 2 | 4 18 1 1 | 50 64 | (-) 6350 | -0.007667 | | 4 1 2 2 | 3 21 1 1 | 49 67 | (+) 6649 | -0.004417 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.004169 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | -0.003647 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.003683 | | 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | 0.004319 | | 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | 0.004319 | | 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.004363 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.004839 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | 0.004093 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.006882 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.004349 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.004854 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.007095 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.004356 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.005050 | | 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | -0.004748 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.006490 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.003619 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005789 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.005037 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004422 | | 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | 0.003810 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.004655 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | 0.003556 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | 0.003712 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.003905 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.010080 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.006093 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.005660 | | 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | -0.005904 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009240 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.004510 | | 2 1 3 1 | 2 2 1 2 | 47 45 | (+) 13039 | -0.003574 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | 0.005334 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.008929 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.006708 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.004130 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.004838 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.014500 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | -0.004585 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.007187 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005859 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | -0.004784 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003667 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004614 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.005660 | | 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | 0.005904 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004614 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | 0.004093 | | 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | 0.003556 | | 3 2 2 2 | 1 4 1 1 | 23 90 | (+) 16075 | -0.003574 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | -0.005334 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.008929 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.006708 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.004130 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.004838 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.004655 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.007095 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.005050 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009240 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.004356 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.006490 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | -0.003712 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005789 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.005037 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.004510 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.006882 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.004349 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.004854 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.003905 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.010080 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.006093 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.014500 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | -0.004585 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.007187 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005859 | | 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | -0.004748 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | -0.004784 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.003619 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003667 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004422 | | 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | 0.003810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199220 Printed all double excitations greater than 0.003529 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -458.3481940814820632 Iter. 1: Coupled cluster CC3 energy : -458.3567427220023660 Iter. 2: Coupled cluster CC3 energy : -458.3572241531242639 Iter. 3: Coupled cluster CC3 energy : -458.3573264920649990 Iter. 4: Coupled cluster CC3 energy : -458.3573281037897118 Iter. 5: Coupled cluster CC3 energy : -458.3573261766469500 Iter. 6: Coupled cluster CC3 energy : -458.3573265233706024 Iter. 7: Coupled cluster CC3 energy : -458.3573265864860105 Iter. 8: Coupled cluster CC3 energy : -458.3573265924600264 CC3 energy converged to within 0.10D-07 is -458.357326592460 Final 2-norm of the CC vector function: 5.04934971D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.1010735644 Total RSTAR energy: -458.3481940815 Total CC3 energy: -458.3573265925 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.569259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5251911541 14.2911782774 2 0.5520659072 15.0224775110 3 0.5660065308 15.4018211763 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.832135438376611 @@ 1 2 -457.805260685226301 @@ 1 3 -457.791320061610350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2632 % Double Excitation Contribution : 3.7368 % ||T1||/||T2|| : 5.0755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.687299 | | 3 3 | 1 1 | 110 | | -0.687299 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.059096 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.059096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196228 Printed all double excitations greater than 0.038662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7830 % Double Excitation Contribution : 7.2170 % ||T1||/||T2|| : 3.5855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.911368 | | 1 1 | 3 2 | 46 | | -0.202943 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.060713 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.070890 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.059673 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.070890 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.059673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.192648 Printed all double excitations greater than 0.053729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7695 % Double Excitation Contribution : 5.2305 % ||T1||/||T2|| : 4.2566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 45 | | -0.313346 | | 2 2 | 1 1 | 87 | | 0.630545 | | 3 3 | 1 1 | 110 | | 0.630545 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.055376 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.085300 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.055376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.194699 Printed all double excitations greater than 0.045740 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= 0.566007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.525192 14.291213 2 0.552067 15.022516 3 0.566007 15.401828 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 -457.791319815555937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2632 % Double Excitation Contribution : 3.7368 % ||T1||/||T2|| : 5.0755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.687299 | | 3 3 | 1 1 | 110 | | -0.687299 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.059096 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.059096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196228 Printed all double excitations greater than 0.038662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7830 % Double Excitation Contribution : 7.2170 % ||T1||/||T2|| : 3.5856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.911365 | | 1 1 | 3 2 | 46 | | -0.202943 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.060713 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.070890 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.059673 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.070890 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.059673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.192648 Printed all double excitations greater than 0.053729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7694 % Double Excitation Contribution : 5.2306 % ||T1||/||T2|| : 4.2566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 45 | | -0.313343 | | 2 2 | 1 1 | 87 | | 0.630541 | | 3 3 | 1 1 | 110 | | 0.630541 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.055376 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.085299 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.055376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.194699 Printed all double excitations greater than 0.045741 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= 0.552067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.525210 14.291704 2 0.552091 15.023155 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -457.805235799012223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2667 % Double Excitation Contribution : 3.7333 % ||T1||/||T2|| : 5.0780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.687313 | | 3 3 | 1 1 | 110 | | -0.687313 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.059052 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.059052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196231 Printed all double excitations greater than 0.038644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7927 % Double Excitation Contribution : 7.2073 % ||T1||/||T2|| : 3.5881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.911422 | | 1 1 | 3 2 | 46 | | -0.202932 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.060666 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.070793 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.059626 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.070793 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.059626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.192658 Printed all double excitations greater than 0.053693 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.525210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.525241 14.292537 Converged root to diff. -0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -457.832085512281026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2725 % Double Excitation Contribution : 3.7275 % ||T1||/||T2|| : 5.0821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.687335 | | 3 3 | 1 1 | 110 | | -0.687335 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.058978 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.058978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196237 Printed all double excitations greater than 0.038614 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.529109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4948008076 13.4642148825 2 0.5146918916 14.0054788117 3 0.5283242389 14.3764338526 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.862525784878301 @@ 1 2 -457.842634700875351 @@ 1 3 -457.829002353544752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1487 % Double Excitation Contribution (+/-): 0.3434 % / 0.5078 % ||T1||/||T2|| : 10.7922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.658619 | | 3 3 | 1 1 | 110 | | 0.658619 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.036824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8721 % Double Excitation Contribution (+/-): 0.2069 % / 0.9210 % ||T1||/||T2|| : 9.3628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.687713 | | 3 3 | 1 1 | 110 | | 0.687713 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.045864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8863 % Double Excitation Contribution (+/-): 0.2179 % / 0.8958 % ||T1||/||T2|| : 9.4229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | -0.491493 | | 1 1 | 3 2 | 46 | | 0.303344 | | 2 2 | 2 1 | 88 | | -0.549308 | | 3 3 | 2 1 | 111 | | -0.549308 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.004512 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.006190 | | 1 1 1 1 | 5 1 2 1 | 48 1 | (+) 1129 | -0.006448 | | 1 1 1 1 | 5 1 2 1 | 48 1 | (-) 1129 | -0.005817 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | -0.005491 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (-) 1327 | -0.004542 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.005975 | | 1 1 1 1 | 1 8 2 1 | 44 8 | (-) 954 | 0.005343 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.008741 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.013103 | | 1 1 1 1 | 5 1 2 2 | 48 44 | (-) 1172 | 0.007314 | | 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.006645 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | 0.005032 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | 0.008830 | | 1 1 1 1 | 14 1 2 2 | 57 44 | (-) 1640 | -0.004859 | | 1 1 1 1 | 3 2 2 2 | 46 45 | (-) 1080 | -0.006902 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.007096 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.007093 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.008098 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.006085 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.007058 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.005776 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | -0.006240 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.012005 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.019329 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (+) 3872 | 0.005136 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.016163 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.007104 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.011489 | | 2 1 2 1 | 5 1 1 2 | 91 44 | (-) 4139 | 0.006754 | | 2 1 2 1 | 8 1 1 2 | 94 44 | (-) 4415 | 0.004378 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.012467 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | 0.006542 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.008972 | | 2 1 2 1 | 4 3 1 2 | 90 46 | (-) 4051 | -0.004745 | | 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | -0.005209 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.004943 | | 2 1 2 1 | 1 4 1 2 | 87 47 | (+) 3788 | 0.004224 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | 0.004367 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.006860 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (-) 3878 | -0.005198 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.007096 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.007093 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.008098 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.006085 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.007058 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.005776 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | -0.006240 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.012005 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.019329 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (+) 6149 | 0.005136 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.016163 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.007104 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.011489 | | 3 1 3 1 | 5 1 1 2 | 114 44 | (-) 6485 | 0.006754 | | 3 1 3 1 | 8 1 1 2 | 117 44 | (-) 6830 | 0.004378 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.012467 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | 0.006542 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.008972 | | 3 1 3 1 | 4 3 1 2 | 113 46 | (-) 6374 | -0.004745 | | 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | -0.005209 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.004943 | | 3 1 3 1 | 1 4 1 2 | 110 47 | (+) 6042 | -0.004224 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | 0.004367 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.006860 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (-) 6155 | -0.005198 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.011132 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | 0.005137 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.006226 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.005596 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.007476 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.005596 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.007476 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | -0.006043 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | -0.006043 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.011132 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | 0.005137 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.005678 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.006278 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.011575 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.005198 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | -0.007435 | | 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | -0.007657 | | 1 2 2 1 | 7 2 1 2 | 53 25 | (-) 10181 | -0.004342 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.006650 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.005725 | | 1 2 2 1 | 1 5 1 2 | 47 28 | (-) 9887 | -0.005147 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.011575 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.005198 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (+) 12807 | 0.004224 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | 0.007657 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | -0.006650 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.005725 | | 1 1 2 2 | 2 1 1 1 | 48 47 | (-) 9953 | -0.005677 | | 1 1 2 2 | 3 1 1 1 | 49 47 | (-) 10001 | 0.004685 | | 1 1 2 2 | 4 1 1 1 | 50 47 | (-) 10050 | -0.010417 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.005362 | | 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | -0.005385 | | 1 1 2 2 | 4 3 1 1 | 50 49 | (-) 10052 | 0.005047 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.010417 | | 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | -0.005385 | | 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.005047 | | 4 1 3 2 | 2 4 1 1 | 91 50 | (+) 12923 | -0.005107 | | 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | 0.008114 | | 4 1 3 2 | 1 10 1 1 | 90 56 | (+) 12839 | 0.005107 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | 0.008114 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.005678 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.011575 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.005198 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (+) 14933 | 0.004224 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | 0.007657 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | -0.006650 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.005725 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.006278 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | -0.011575 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.005198 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | -0.007435 | | 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | 0.007657 | | 1 3 3 1 | 7 2 1 2 | 64 25 | (-) 15869 | -0.004342 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.006650 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.005725 | | 1 3 3 1 | 1 5 1 2 | 58 28 | (-) 15509 | -0.005147 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.010417 | | 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.005047 | | 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | 0.005385 | | 1 1 3 3 | 2 1 1 1 | 59 58 | (-) 15597 | -0.005677 | | 1 1 3 3 | 3 1 1 1 | 60 58 | (-) 15656 | 0.004685 | | 1 1 3 3 | 4 1 1 1 | 61 58 | (-) 15716 | 0.010417 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.005362 | | 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | 0.005385 | | 1 1 3 3 | 4 3 1 1 | 61 60 | (-) 15718 | -0.005047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198883 Printed all double excitations greater than 0.004221 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= 0.528324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494801 13.464209 2 0.514692 14.005472 3 0.528324 14.376429 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 -457.829002522231633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1487 % Double Excitation Contribution (+/-): 0.3434 % / 0.5078 % ||T1||/||T2|| : 10.7922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.658620 | | 3 3 | 1 1 | 110 | | 0.658620 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.036824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8721 % Double Excitation Contribution (+/-): 0.2069 % / 0.9210 % ||T1||/||T2|| : 9.3628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.687713 | | 3 3 | 1 1 | 110 | | 0.687713 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.045864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8863 % Double Excitation Contribution (+/-): 0.2179 % / 0.8958 % ||T1||/||T2|| : 9.4229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | -0.491492 | | 1 1 | 3 2 | 46 | | 0.303344 | | 2 2 | 2 1 | 88 | | -0.549308 | | 3 3 | 2 1 | 111 | | -0.549308 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.004512 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.006190 | | 1 1 1 1 | 5 1 2 1 | 48 1 | (+) 1129 | -0.006448 | | 1 1 1 1 | 5 1 2 1 | 48 1 | (-) 1129 | -0.005817 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | -0.005491 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (-) 1327 | -0.004542 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.005975 | | 1 1 1 1 | 1 8 2 1 | 44 8 | (-) 954 | 0.005343 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.008741 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.013103 | | 1 1 1 1 | 5 1 2 2 | 48 44 | (-) 1172 | 0.007314 | | 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.006645 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | 0.005032 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | 0.008830 | | 1 1 1 1 | 14 1 2 2 | 57 44 | (-) 1640 | -0.004859 | | 1 1 1 1 | 3 2 2 2 | 46 45 | (-) 1080 | -0.006902 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.007096 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.007093 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.008098 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.006085 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.007058 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.005776 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | -0.006240 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.012005 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.019329 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (+) 3872 | 0.005136 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.016163 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.007104 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.011489 | | 2 1 2 1 | 5 1 1 2 | 91 44 | (-) 4139 | 0.006754 | | 2 1 2 1 | 8 1 1 2 | 94 44 | (-) 4415 | 0.004378 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.012467 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | 0.006542 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.008972 | | 2 1 2 1 | 4 3 1 2 | 90 46 | (-) 4051 | -0.004745 | | 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | -0.005209 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.004943 | | 2 1 2 1 | 1 4 1 2 | 87 47 | (+) 3788 | 0.004224 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | 0.004367 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.006860 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (-) 3878 | -0.005198 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.007096 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.007093 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.008098 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.006085 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.007058 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.005776 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | -0.006240 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.012005 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.019329 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (+) 6149 | 0.005136 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.016163 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.007104 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.011489 | | 3 1 3 1 | 5 1 1 2 | 114 44 | (-) 6485 | 0.006754 | | 3 1 3 1 | 8 1 1 2 | 117 44 | (-) 6830 | 0.004378 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.012467 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | 0.006542 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.008972 | | 3 1 3 1 | 4 3 1 2 | 113 46 | (-) 6374 | -0.004745 | | 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | -0.005209 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.004943 | | 3 1 3 1 | 1 4 1 2 | 110 47 | (+) 6042 | -0.004224 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | 0.004367 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.006860 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (-) 6155 | -0.005198 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.011132 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | 0.005137 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.006226 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.005596 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.007476 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.005596 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.007476 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | -0.006043 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | -0.006043 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.011132 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | 0.005137 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.005678 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.006278 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.011575 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.005198 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | -0.007435 | | 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | -0.007657 | | 1 2 2 1 | 7 2 1 2 | 53 25 | (-) 10181 | -0.004342 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.006650 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.005725 | | 1 2 2 1 | 1 5 1 2 | 47 28 | (-) 9887 | -0.005147 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.011575 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.005198 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (+) 12807 | 0.004224 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | 0.007657 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | -0.006650 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.005725 | | 1 1 2 2 | 2 1 1 1 | 48 47 | (-) 9953 | -0.005677 | | 1 1 2 2 | 3 1 1 1 | 49 47 | (-) 10001 | 0.004685 | | 1 1 2 2 | 4 1 1 1 | 50 47 | (-) 10050 | -0.010417 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.005362 | | 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | -0.005385 | | 1 1 2 2 | 4 3 1 1 | 50 49 | (-) 10052 | 0.005047 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.010417 | | 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | -0.005385 | | 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.005047 | | 4 1 3 2 | 2 4 1 1 | 91 50 | (+) 12923 | -0.005107 | | 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | 0.008114 | | 4 1 3 2 | 1 10 1 1 | 90 56 | (+) 12839 | 0.005107 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | 0.008114 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.005678 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.011575 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.005198 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (+) 14933 | 0.004224 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | 0.007657 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | -0.006650 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.005725 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.006278 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | -0.011575 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.005198 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | -0.007435 | | 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | 0.007657 | | 1 3 3 1 | 7 2 1 2 | 64 25 | (-) 15869 | -0.004342 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.006650 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.005725 | | 1 3 3 1 | 1 5 1 2 | 58 28 | (-) 15509 | -0.005147 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.010417 | | 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.005047 | | 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | 0.005385 | | 1 1 3 3 | 2 1 1 1 | 59 58 | (-) 15597 | -0.005677 | | 1 1 3 3 | 3 1 1 1 | 60 58 | (-) 15656 | 0.004685 | | 1 1 3 3 | 4 1 1 1 | 61 58 | (-) 15716 | 0.010417 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.005362 | | 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | 0.005385 | | 1 1 3 3 | 4 3 1 1 | 61 60 | (-) 15718 | -0.005047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198883 Printed all double excitations greater than 0.004221 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= 0.514692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494797 13.464115 2 0.514704 14.005821 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 -457.842622112766492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1487 % Double Excitation Contribution (+/-): 0.3434 % / 0.5078 % ||T1||/||T2|| : 10.7922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.658620 | | 3 3 | 1 1 | 110 | | 0.658620 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.036824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8731 % Double Excitation Contribution (+/-): 0.2067 % / 0.9202 % ||T1||/||T2|| : 9.3669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.687718 | | 3 3 | 1 1 | 110 | | 0.687718 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.045835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021231 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.494797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494821 13.464761 Converged root to diff. -0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -457.862505732202578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1503 % Double Excitation Contribution (+/-): 0.3426 % / 0.5071 % ||T1||/||T2|| : 10.8020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.658628 | | 3 3 | 1 1 | 110 | | 0.658628 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.036758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018436 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.536785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3789939918 10.3129511233 2 0.4591861444 12.4950905979 3 0.5352097472 14.5637980648 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -457.978332600690123 @@ 2 2 -457.898140448106233 @@ 2 3 -457.822116845228209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5820 % Double Excitation Contribution : 4.4180 % ||T1||/||T2|| : 4.6513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.948510 | | 1 2 | 3 1 | 49 | | -0.201654 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.092732 | | 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.044401 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.067859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195532 Printed all double excitations greater than 0.042038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6560 % Double Excitation Contribution : 4.3440 % ||T1||/||T2|| : 4.6926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.900390 | | 1 2 | 3 1 | 49 | | -0.272580 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.056743 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.060848 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.071868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.195608 Printed all double excitations greater than 0.041685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6397 % Double Excitation Contribution : 4.3603 % ||T1||/||T2|| : 4.6834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.336074 | | 1 2 | 3 1 | 49 | | 0.843674 | | 1 2 | 5 1 | 51 | | -0.260126 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.058675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.195591 Printed all double excitations greater than 0.041762 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= 0.535210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378995 10.312968 2 0.459187 12.495116 3 0.535211 14.563824 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 -457.822115884427262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5820 % Double Excitation Contribution : 4.4180 % ||T1||/||T2|| : 4.6513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.948510 | | 1 2 | 3 1 | 49 | | -0.201652 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.092732 | | 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.044401 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.067859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195532 Printed all double excitations greater than 0.042038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6560 % Double Excitation Contribution : 4.3440 % ||T1||/||T2|| : 4.6926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.900391 | | 1 2 | 3 1 | 49 | | -0.272578 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.056743 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.060848 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.071868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.195608 Printed all double excitations greater than 0.041685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6397 % Double Excitation Contribution : 4.3603 % ||T1||/||T2|| : 4.6834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.336069 | | 1 2 | 3 1 | 49 | | 0.843676 | | 1 2 | 5 1 | 51 | | -0.260127 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.058675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.195591 Printed all double excitations greater than 0.041762 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= 0.459187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379073 10.315114 2 0.459269 12.497355 Converged root to diff. -0.000082 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -457.898057237077012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6079 % Double Excitation Contribution : 4.3921 % ||T1||/||T2|| : 4.6656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.948654 | | 1 2 | 3 1 | 49 | | -0.201634 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.092295 | | 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.044335 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.067419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195559 Printed all double excitations greater than 0.041915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6765 % Double Excitation Contribution : 4.3235 % ||T1||/||T2|| : 4.7042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.900523 | | 1 2 | 3 1 | 49 | | -0.272560 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.056416 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.060592 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.071582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.195629 Printed all double excitations greater than 0.041586 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.379073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379154 10.317304 Converged root to diff. -0.000080 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -457.978172650358374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6328 % Double Excitation Contribution : 4.3672 % ||T1||/||T2|| : 4.6795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.948789 | | 1 2 | 3 1 | 49 | | -0.201628 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.091877 | | 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.044271 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.066996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195584 Printed all double excitations greater than 0.041796 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.515675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3673774702 9.9968494904 2 0.4350493435 11.8382948358 3 0.5144386638 13.9985881329 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -457.989949122308133 @@ 2 2 -457.922277248978446 @@ 2 3 -457.842887928669029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7929 % Double Excitation Contribution (+/-): 0.2699 % / 0.9372 % ||T1||/||T2|| : 9.0466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.933812 | | 1 2 | 3 1 | 49 | | -0.300680 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.034913 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.023670 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.033472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9219 % Double Excitation Contribution (+/-): 0.2138 % / 0.8643 % ||T1||/||T2|| : 9.5790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.220813 | | 1 2 | 2 1 | 48 | | 0.799904 | | 1 2 | 3 1 | 49 | | -0.424089 | | 1 2 | 5 1 | 51 | | 0.287686 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.023670 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.029846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198919 Printed all double excitations greater than 0.020766 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7936 % Double Excitation Contribution (+/-): 0.2528 % / 0.9536 % ||T1||/||T2|| : 9.0494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.544515 | | 1 2 | 3 1 | 49 | | 0.739744 | | 1 2 | 5 1 | 51 | | -0.235321 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.023914 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.026548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021967 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= 0.514439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367377 9.996827 2 0.435049 11.838285 3 0.514438 13.998571 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 -457.842888546429265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7929 % Double Excitation Contribution (+/-): 0.2699 % / 0.9372 % ||T1||/||T2|| : 9.0466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.933814 | | 1 2 | 3 1 | 49 | | -0.300677 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.034913 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.023670 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.033472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9219 % Double Excitation Contribution (+/-): 0.2138 % / 0.8643 % ||T1||/||T2|| : 9.5790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.220805 | | 1 2 | 2 1 | 48 | | 0.799907 | | 1 2 | 3 1 | 49 | | -0.424088 | | 1 2 | 5 1 | 51 | | 0.287685 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.023670 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.029846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198919 Printed all double excitations greater than 0.020766 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7936 % Double Excitation Contribution (+/-): 0.2528 % / 0.9536 % ||T1||/||T2|| : 9.0494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.544509 | | 1 2 | 3 1 | 49 | | 0.739747 | | 1 2 | 5 1 | 51 | | -0.235323 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.023914 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.026548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021967 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= 0.435049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367444 9.998673 2 0.435117 11.840136 Converged root to diff. -0.000068 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -457.922209589948181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8000 % Double Excitation Contribution (+/-): 0.2679 % / 0.9321 % ||T1||/||T2|| : 9.0737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.933879 | | 1 2 | 3 1 | 49 | | -0.300619 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.034749 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.023510 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.033278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.021909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9269 % Double Excitation Contribution (+/-): 0.2125 % / 0.8605 % ||T1||/||T2|| : 9.6016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | -0.220795 | | 1 2 | 2 1 | 48 | | 0.799974 | | 1 2 | 3 1 | 49 | | -0.424068 | | 1 2 | 5 1 | 51 | | 0.287642 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.023554 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.029728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198924 Printed all double excitations greater than 0.020718 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.367444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367502 10.000239 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 -457.989824561036983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8061 % Double Excitation Contribution (+/-): 0.2663 % / 0.9276 % ||T1||/||T2|| : 9.0973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.933924 | | 1 2 | 3 1 | 49 | | -0.300597 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.034602 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.023357 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.033099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198803 Printed all double excitations greater than 0.021853 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.536785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3789939918 10.3129511232 2 0.4591861443 12.4950905978 3 0.5352097472 14.5637980647 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -457.978332600693363 @@ 3 2 -457.898140448111519 @@ 3 3 -457.822116845232244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5820 % Double Excitation Contribution : 4.4180 % ||T1||/||T2|| : 4.6513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.948510 | | 1 3 | 3 1 | 60 | | -0.201654 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.067859 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.092732 | | 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.044401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195532 Printed all double excitations greater than 0.042038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6560 % Double Excitation Contribution : 4.3440 % ||T1||/||T2|| : 4.6926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.900390 | | 1 3 | 3 1 | 60 | | -0.272580 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.060848 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.056743 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.071868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.195608 Printed all double excitations greater than 0.041685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6397 % Double Excitation Contribution : 4.3603 % ||T1||/||T2|| : 4.6834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.336074 | | 1 3 | 3 1 | 60 | | 0.843674 | | 1 3 | 5 1 | 62 | | -0.260126 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.058675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.195591 Printed all double excitations greater than 0.041762 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= 0.535210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378995 10.312968 2 0.459187 12.495116 3 0.535211 14.563824 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 -457.822115884433060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5820 % Double Excitation Contribution : 4.4180 % ||T1||/||T2|| : 4.6513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.948510 | | 1 3 | 3 1 | 60 | | -0.201652 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.067859 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.092732 | | 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.044401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195532 Printed all double excitations greater than 0.042038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6560 % Double Excitation Contribution : 4.3440 % ||T1||/||T2|| : 4.6926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.900391 | | 1 3 | 3 1 | 60 | | -0.272578 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.060848 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.056743 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.071868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.195608 Printed all double excitations greater than 0.041685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6397 % Double Excitation Contribution : 4.3603 % ||T1||/||T2|| : 4.6834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.336069 | | 1 3 | 3 1 | 60 | | 0.843676 | | 1 3 | 5 1 | 62 | | -0.260127 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.058675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.195591 Printed all double excitations greater than 0.041762 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= 0.459187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379073 10.315114 2 0.459269 12.497355 Converged root to diff. -0.000082 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -457.898057237085595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6079 % Double Excitation Contribution : 4.3921 % ||T1||/||T2|| : 4.6656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.948654 | | 1 3 | 3 1 | 60 | | -0.201634 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.067419 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.092295 | | 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.044335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195559 Printed all double excitations greater than 0.041915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6765 % Double Excitation Contribution : 4.3235 % ||T1||/||T2|| : 4.7042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.900523 | | 1 3 | 3 1 | 60 | | -0.272560 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.060592 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.056416 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.071582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.195629 Printed all double excitations greater than 0.041586 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.379073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379154 10.317304 Converged root to diff. -0.000080 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -457.978172650362978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6328 % Double Excitation Contribution : 4.3672 % ||T1||/||T2|| : 4.6795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.948789 | | 1 3 | 3 1 | 60 | | -0.201628 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.066996 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.091877 | | 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.044271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195584 Printed all double excitations greater than 0.041796 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.515675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3673774701 9.9968494903 2 0.4350493435 11.8382948357 3 0.5144386638 13.9985881328 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -457.989949122312964 @@ 3 2 -457.922277248981970 @@ 3 3 -457.842887928671416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7929 % Double Excitation Contribution (+/-): 0.2699 % / 0.9372 % ||T1||/||T2|| : 9.0466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.933812 | | 1 3 | 3 1 | 60 | | -0.300680 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.033472 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.034913 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.023670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9219 % Double Excitation Contribution (+/-): 0.2138 % / 0.8643 % ||T1||/||T2|| : 9.5790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.220813 | | 1 3 | 2 1 | 59 | | 0.799904 | | 1 3 | 3 1 | 60 | | -0.424089 | | 1 3 | 5 1 | 62 | | 0.287686 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.023670 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.029846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198919 Printed all double excitations greater than 0.020766 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7936 % Double Excitation Contribution (+/-): 0.2528 % / 0.9536 % ||T1||/||T2|| : 9.0494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.544515 | | 1 3 | 3 1 | 60 | | 0.739744 | | 1 3 | 5 1 | 62 | | -0.235321 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.023914 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.026548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021967 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= 0.514439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367377 9.996827 2 0.435049 11.838285 3 0.514438 13.998571 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 -457.842888546431766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7929 % Double Excitation Contribution (+/-): 0.2699 % / 0.9372 % ||T1||/||T2|| : 9.0466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.933814 | | 1 3 | 3 1 | 60 | | -0.300677 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.033472 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.034913 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.023670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9219 % Double Excitation Contribution (+/-): 0.2138 % / 0.8643 % ||T1||/||T2|| : 9.5790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.220805 | | 1 3 | 2 1 | 59 | | 0.799907 | | 1 3 | 3 1 | 60 | | -0.424088 | | 1 3 | 5 1 | 62 | | 0.287685 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.023670 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.029846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198919 Printed all double excitations greater than 0.020766 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7936 % Double Excitation Contribution (+/-): 0.2528 % / 0.9536 % ||T1||/||T2|| : 9.0494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.544509 | | 1 3 | 3 1 | 60 | | 0.739747 | | 1 3 | 5 1 | 62 | | -0.235323 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.023914 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.026548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021967 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= 0.435049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367444 9.998673 2 0.435117 11.840136 Converged root to diff. -0.000068 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -457.922209589951422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8000 % Double Excitation Contribution (+/-): 0.2679 % / 0.9321 % ||T1||/||T2|| : 9.0737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.933879 | | 1 3 | 3 1 | 60 | | -0.300619 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.033278 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.034749 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.023510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.021909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9269 % Double Excitation Contribution (+/-): 0.2125 % / 0.8605 % ||T1||/||T2|| : 9.6016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | -0.220795 | | 1 3 | 2 1 | 59 | | 0.799974 | | 1 3 | 3 1 | 60 | | -0.424068 | | 1 3 | 5 1 | 62 | | 0.287642 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.023554 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.029728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198924 Printed all double excitations greater than 0.020718 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.367444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367502 10.000239 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 -457.989824561040678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8061 % Double Excitation Contribution (+/-): 0.2663 % / 0.9276 % ||T1||/||T2|| : 9.0973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.933924 | | 1 3 | 3 1 | 60 | | -0.300597 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.033099 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.034602 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.023357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198803 Printed all double excitations greater than 0.021853 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.591468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5251663880 14.2905043592 2 0.5287039177 14.3867654371 3 0.5906212425 16.0716215511 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.832160204415914 @@ 4 2 -457.828622674786232 @@ 4 3 -457.766705350002894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5038 % Double Excitation Contribution : 4.4962 % ||T1||/||T2|| : 4.6088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.684582 | | 3 2 | 1 1 | 23 | | 0.684583 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.055428 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062423 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.055428 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195452 Printed all double excitations greater than 0.042409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6773 % Double Excitation Contribution : 4.3227 % ||T1||/||T2|| : 4.7047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.682485 | | 3 2 | 1 1 | 23 | | -0.682485 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.052604 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.052604 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052604 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.052604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195630 Printed all double excitations greater than 0.041582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8929 % Double Excitation Contribution : 4.1071 % ||T1||/||T2|| : 4.8320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | -0.683088 | | 3 2 | 2 1 | 24 | | 0.683087 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.009007 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010429 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.009007 | | 3 2 1 1 | 5 2 2 2 | 28 25 | 2428 | -0.008435 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010429 | | 3 2 1 1 | 2 5 2 2 | 25 28 | 2725 | 0.008435 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.011218 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.029253 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.015827 | | 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | -0.008366 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.013112 | | 4 2 2 1 | 11 2 1 1 | 57 2 | 157 | 0.009443 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.012042 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | -0.018288 | | 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.027965 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.013857 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | 0.017621 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.012275 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.029253 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.013112 | | 1 2 3 1 | 35 2 1 1 | 92 2 | 192 | -0.009443 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.027965 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.017621 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.012275 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.029253 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.027965 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.013112 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.017621 | | 3 1 1 2 | 2 3 1 1 | 2 49 | 4802 | 0.009443 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.012275 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.012042 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.011218 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | 0.018288 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.029253 | | 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.027965 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.015827 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.013857 | | 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | 0.008366 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.013112 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | 0.017621 | | 3 1 1 2 | 2 22 1 1 | 2 68 | 6702 | 0.009443 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.012275 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.011955 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.014544 | | 4 1 2 2 | 7 1 1 1 | 53 47 | 4653 | -0.016202 | | 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | 0.011955 | | 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.014544 | | 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | 0.011955 | | 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.014544 | | 4 1 2 2 | 7 15 1 1 | 53 61 | 6053 | -0.016202 | | 4 1 2 2 | 4 18 1 1 | 50 64 | 6350 | -0.016202 | | 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | 0.008759 | | 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | 0.008759 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.011955 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.014544 | | 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | 0.008759 | | 1 1 3 2 | 33 18 1 1 | 90 64 | 6390 | 0.016202 | | 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | -0.008759 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.018382 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.009776 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.008487 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.016266 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.010208 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.010864 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.015975 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010725 | | 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | 0.010135 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.018648 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.012280 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.010321 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018857 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.008776 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.018382 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.009776 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.021329 | | 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.012093 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.021329 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.012936 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.012409 | | 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | 0.012093 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018857 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.021329 | | 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.012093 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.008487 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.010100 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.018382 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.014077 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.008569 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.009776 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.032245 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.014504 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.016187 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018857 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.010276 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.008350 | | 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.008614 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018857 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013318 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.012409 | | 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | 0.012093 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013318 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.008487 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.018382 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.014077 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.008569 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.009776 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.015975 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010725 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018857 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.018648 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.012280 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.010321 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018857 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.008487 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.010100 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.016266 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.010208 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.021329 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.012936 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.032245 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.014504 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.016187 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018857 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.010864 | | 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | -0.010135 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.010276 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.008351 | | 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.008614 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018857 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.008776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195850 Printed all double excitations greater than 0.008106 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= 0.590621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.525167 14.290521 2 0.528704 14.386778 3 0.590622 16.071639 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 -457.766704701321316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5038 % Double Excitation Contribution : 4.4962 % ||T1||/||T2|| : 4.6088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.684582 | | 3 2 | 1 1 | 23 | | 0.684583 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.055428 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062423 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.055428 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195452 Printed all double excitations greater than 0.042409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6773 % Double Excitation Contribution : 4.3227 % ||T1||/||T2|| : 4.7047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.682485 | | 3 2 | 1 1 | 23 | | -0.682485 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.052604 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.052604 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052604 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.052604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195630 Printed all double excitations greater than 0.041582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8929 % Double Excitation Contribution : 4.1071 % ||T1||/||T2|| : 4.8320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | -0.683088 | | 3 2 | 2 1 | 24 | | 0.683087 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.009007 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010429 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.009007 | | 3 2 1 1 | 5 2 2 2 | 28 25 | 2428 | -0.008435 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010429 | | 3 2 1 1 | 2 5 2 2 | 25 28 | 2725 | 0.008435 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.011218 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.029253 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.015827 | | 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | -0.008366 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.013112 | | 4 2 2 1 | 11 2 1 1 | 57 2 | 157 | 0.009443 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.012042 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | -0.018288 | | 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.027965 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.013857 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | 0.017621 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.012275 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.029253 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.013112 | | 1 2 3 1 | 35 2 1 1 | 92 2 | 192 | -0.009443 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.027965 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.017621 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.012275 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.029253 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.027965 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.013112 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.017621 | | 3 1 1 2 | 2 3 1 1 | 2 49 | 4802 | 0.009443 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.012275 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.012042 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.011218 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | 0.018288 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.029253 | | 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.027965 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.015827 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.013857 | | 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | 0.008366 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.013112 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | 0.017621 | | 3 1 1 2 | 2 22 1 1 | 2 68 | 6702 | 0.009443 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.012275 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.011955 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.014544 | | 4 1 2 2 | 7 1 1 1 | 53 47 | 4653 | -0.016202 | | 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | 0.011955 | | 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.014544 | | 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | 0.011955 | | 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.014544 | | 4 1 2 2 | 7 15 1 1 | 53 61 | 6053 | -0.016202 | | 4 1 2 2 | 4 18 1 1 | 50 64 | 6350 | -0.016202 | | 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | 0.008759 | | 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | 0.008759 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.011955 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.014544 | | 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | 0.008759 | | 1 1 3 2 | 33 18 1 1 | 90 64 | 6390 | 0.016202 | | 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | -0.008759 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.018382 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.009776 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.008487 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.016266 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.010208 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.010864 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.015975 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010725 | | 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | 0.010135 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.018648 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.012280 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.010321 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018857 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.008776 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.018382 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.009776 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.021329 | | 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.012093 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.021329 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.012936 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.012409 | | 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | 0.012093 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018857 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.021329 | | 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.012093 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.008487 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.010100 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.018382 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.014077 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.008569 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.009776 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.032245 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.014504 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.016187 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018857 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.010276 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.008351 | | 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.008614 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018857 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013318 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.012409 | | 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | 0.012093 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013318 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.008487 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.018382 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.014077 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.008569 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.009776 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.015975 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010725 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018857 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.018648 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.012280 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.010321 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018857 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.008487 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.010100 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.016266 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.010208 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.021329 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.012936 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.032245 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.014504 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.016187 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018857 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.010864 | | 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | -0.010135 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.010276 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.008351 | | 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.008614 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018857 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.008776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195850 Printed all double excitations greater than 0.008106 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= 0.528704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.525236 14.292396 2 0.528764 14.388397 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -457.828562698461212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5217 % Double Excitation Contribution : 4.4783 % ||T1||/||T2|| : 4.6185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.684650 | | 3 2 | 1 1 | 23 | | 0.684650 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.055235 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062269 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.055235 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195470 Printed all double excitations greater than 0.042324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6948 % Double Excitation Contribution : 4.3052 % ||T1||/||T2|| : 4.7146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.682551 | | 3 2 | 1 1 | 23 | | -0.682551 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.052414 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.052414 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052414 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.052414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195647 Printed all double excitations greater than 0.041498 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.525236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.525238 14.292460 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -457.832088322245966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5217 % Double Excitation Contribution : 4.4783 % ||T1||/||T2|| : 4.6185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.684650 | | 3 2 | 1 1 | 23 | | 0.684650 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.055235 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062269 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.055235 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195470 Printed all double excitations greater than 0.042324 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.565335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5146609641 14.0046372329 2 0.5297237742 14.4145171444 3 0.5651984329 15.3798317125 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.842665628324937 @@ 4 2 -457.827602818280354 @@ 4 3 -457.792128159560946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8694 % Double Excitation Contribution (+/-): 0.2074 % / 0.9232 % ||T1||/||T2|| : 9.3515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.687707 | | 3 2 | 1 1 | 23 | | 0.687707 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025059 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198866 Printed all double excitations greater than 0.021266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6576 % Double Excitation Contribution (+/-): 0.2305 % / 1.1119 % ||T1||/||T2|| : 8.5728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.694563 | | 3 2 | 1 1 | 23 | | 0.694563 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030327 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.023173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1188 % Double Excitation Contribution (+/-): 0.1433 % / 0.7379 % ||T1||/||T2|| : 10.6060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.685775 | | 3 2 | 2 1 | 24 | | 0.685775 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004003 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.004003 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004942 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005395 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004942 | | 3 2 1 1 | 5 2 2 2 | 28 25 | (-) 2428 | 0.004024 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005395 | | 3 2 1 1 | 2 5 2 2 | 25 28 | (-) 2725 | -0.004024 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.003774 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005539 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.007280 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.004156 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.004788 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.005722 | | 4 2 2 1 | 7 2 1 2 | 53 25 | (-) 2453 | -0.003939 | | 4 2 2 1 | 11 2 1 2 | 57 25 | (-) 2457 | 0.004109 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.004175 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.014555 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.006627 | | 1 2 3 1 | 35 2 1 1 | 92 2 | (-) 192 | 0.004607 | | 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.003831 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004774 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.012963 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | -0.008591 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.005620 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.004175 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.014555 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004774 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.012963 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.006627 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | 0.008591 | | 3 1 1 2 | 2 3 1 1 | 2 49 | (-) 4802 | -0.004607 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.005620 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.003774 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005539 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.007280 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.005722 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.004156 | | 3 1 1 2 | 2 18 2 1 | 25 64 | (-) 6325 | 0.003939 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.004788 | | 3 1 1 2 | 2 22 2 1 | 25 68 | (-) 6725 | 0.004109 | | 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.003831 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005085 | | 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.004627 | | 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | 0.006907 | | 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | -0.007854 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | 0.006053 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | 0.006907 | | 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | 0.004477 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | -0.006443 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | -0.007854 | | 4 1 2 2 | 7 15 1 1 | 53 61 | (-) 6053 | -0.008285 | | 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | 0.003817 | | 4 1 2 2 | 4 18 1 1 | 50 64 | (+) 6350 | 0.006863 | | 4 1 2 2 | 4 18 1 1 | 50 64 | (-) 6350 | -0.008285 | | 4 1 2 2 | 3 21 1 1 | 49 67 | (+) 6649 | -0.004655 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.004492 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | -0.003817 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.003904 | | 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | 0.004476 | | 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | 0.004476 | | 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.004627 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005085 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | 0.004670 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.007816 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.004879 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.005253 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.008151 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.004775 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.005418 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.003769 | | 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | -0.005107 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.007027 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.003807 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.006133 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.005255 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004580 | | 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | 0.003957 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005585 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | 0.004025 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | 0.003994 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.004271 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.010975 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.006518 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.006115 | | 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | -0.006193 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009560 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.005110 | | 2 1 3 1 | 2 2 1 2 | 47 45 | (+) 13039 | -0.003764 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | 0.005683 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.009528 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.007101 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.004288 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.005039 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.016197 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | -0.004955 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.007615 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006097 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | -0.005142 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004841 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.006115 | | 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | 0.006193 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004841 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | 0.004670 | | 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | 0.004025 | | 3 2 2 2 | 1 4 1 1 | 23 90 | (+) 16075 | -0.003764 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | -0.005683 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.009528 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.007101 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.004288 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.005039 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005585 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.008151 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.005418 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009560 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.004775 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.007027 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | -0.003994 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.006133 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.005255 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.005110 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.007816 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.004879 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.005253 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.004271 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.010975 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.006518 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.016197 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | -0.004955 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.007615 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006097 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.003769 | | 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | -0.005107 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | -0.005142 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.003807 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004580 | | 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | 0.003957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.003755 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= 0.565198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514661 14.004636 2 0.529724 14.414516 3 0.565198 15.379832 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 -457.792128141799992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8694 % Double Excitation Contribution (+/-): 0.2074 % / 0.9232 % ||T1||/||T2|| : 9.3515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.687707 | | 3 2 | 1 1 | 23 | | 0.687707 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025059 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198866 Printed all double excitations greater than 0.021266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6576 % Double Excitation Contribution (+/-): 0.2305 % / 1.1119 % ||T1||/||T2|| : 8.5728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.694563 | | 3 2 | 1 1 | 23 | | 0.694563 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030327 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.023173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1188 % Double Excitation Contribution (+/-): 0.1433 % / 0.7379 % ||T1||/||T2|| : 10.6060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.685775 | | 3 2 | 2 1 | 24 | | 0.685775 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004003 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.004003 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004942 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005395 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004942 | | 3 2 1 1 | 5 2 2 2 | 28 25 | (-) 2428 | 0.004024 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005395 | | 3 2 1 1 | 2 5 2 2 | 25 28 | (-) 2725 | -0.004024 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.003774 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005539 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.007280 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.004156 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.004788 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.005722 | | 4 2 2 1 | 7 2 1 2 | 53 25 | (-) 2453 | -0.003939 | | 4 2 2 1 | 11 2 1 2 | 57 25 | (-) 2457 | 0.004109 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.004175 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.014555 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.006627 | | 1 2 3 1 | 35 2 1 1 | 92 2 | (-) 192 | 0.004607 | | 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.003831 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004774 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.012963 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | -0.008591 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.005620 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.004175 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.014555 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004774 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.012963 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.006627 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | 0.008591 | | 3 1 1 2 | 2 3 1 1 | 2 49 | (-) 4802 | -0.004607 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.005620 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.003774 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005539 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.007280 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.005722 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.004156 | | 3 1 1 2 | 2 18 2 1 | 25 64 | (-) 6325 | 0.003939 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.004788 | | 3 1 1 2 | 2 22 2 1 | 25 68 | (-) 6725 | 0.004109 | | 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.003831 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005085 | | 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.004627 | | 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | 0.006907 | | 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | -0.007854 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | 0.006053 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | 0.006907 | | 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | 0.004477 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | -0.006443 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | -0.007854 | | 4 1 2 2 | 7 15 1 1 | 53 61 | (-) 6053 | -0.008285 | | 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | 0.003817 | | 4 1 2 2 | 4 18 1 1 | 50 64 | (+) 6350 | 0.006863 | | 4 1 2 2 | 4 18 1 1 | 50 64 | (-) 6350 | -0.008285 | | 4 1 2 2 | 3 21 1 1 | 49 67 | (+) 6649 | -0.004655 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.004492 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | -0.003817 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.003904 | | 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | 0.004476 | | 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | 0.004476 | | 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.004627 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005085 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | 0.004670 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.007816 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.004879 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.005253 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.008151 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.004775 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.005418 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.003769 | | 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | -0.005107 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.007027 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.003807 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.006133 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.005255 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004580 | | 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | 0.003957 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005585 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | 0.004025 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | 0.003994 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.004271 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.010975 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.006518 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.006115 | | 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | -0.006193 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009560 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.005110 | | 2 1 3 1 | 2 2 1 2 | 47 45 | (+) 13039 | -0.003764 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | 0.005683 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.009528 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.007101 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.004288 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.005039 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.016197 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | -0.004955 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.007615 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006097 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | -0.005142 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004841 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.006115 | | 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | 0.006193 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004841 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | 0.004670 | | 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | 0.004025 | | 3 2 2 2 | 1 4 1 1 | 23 90 | (+) 16075 | -0.003764 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | -0.005683 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.009528 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.007101 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.004288 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.005039 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005585 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.008151 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.005418 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009560 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.004775 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.007027 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | -0.003994 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.006133 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.005255 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.005110 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.007816 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.004879 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.005253 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.004271 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.010975 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.006518 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.016197 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | -0.004955 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.007615 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006097 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.003769 | | 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | -0.005107 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | -0.005142 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.003807 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004580 | | 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | 0.003957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.003755 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= 0.529724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514692 14.005478 2 0.529759 14.415485 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -457.827567263727019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8719 % Double Excitation Contribution (+/-): 0.2069 % / 0.9212 % ||T1||/||T2|| : 9.3619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.687718 | | 3 2 | 1 1 | 23 | | 0.687718 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025011 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6606 % Double Excitation Contribution (+/-): 0.2299 % / 1.1094 % ||T1||/||T2|| : 8.5827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.694576 | | 3 2 | 1 1 | 23 | | 0.694576 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030281 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198656 Printed all double excitations greater than 0.023146 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.514692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514687 14.005348 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -457.842639498051824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8719 % Double Excitation Contribution (+/-): 0.2069 % / 0.9212 % ||T1||/||T2|| : 9.3619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.687718 | | 3 2 | 1 1 | 23 | | 0.687718 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025011 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021242 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -458.1010735644 Total MP2 energy: -458.3297370458 Total CC2 energy: -458.3302787167 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5298345 | 14.41753 | 116285.234 | 97.67 | | ^1A1 | 2 | 0.5611895 | 15.27074 | 123166.868 | 96.10 | | ^1A1 | 3 | 0.5716371 | 15.55504 | 125459.847 | 96.62 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4965014 | 13.51049 | 108969.451 | 99.42 | | ^3A1 | 2 | 0.5179349 | 14.09373 | 113673.579 | 99.25 | | ^3A1 | 3 | 0.5325505 | 14.49143 | 116881.313 | 99.38 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3820521 | 10.39617 | 83850.749 | 97.05 | | ^1B1 | 2 | 0.4635126 | 12.61282 | 101729.250 | 97.23 | | ^1B1 | 3 | 0.5403277 | 14.70306 | 118588.217 | 97.33 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3699363 | 10.06648 | 81191.632 | 99.17 | | ^3B1 | 2 | 0.4380304 | 11.91941 | 96136.555 | 99.28 | | ^3B1 | 3 | 0.5179313 | 14.09363 | 113672.776 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3820521 | 10.39617 | 83850.749 | 97.05 | | ^1B2 | 2 | 0.4635126 | 12.61282 | 101729.250 | 97.23 | | ^1B2 | 3 | 0.5403277 | 14.70306 | 118588.217 | 97.33 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3699363 | 10.06648 | 81191.632 | 99.17 | | ^3B2 | 2 | 0.4380304 | 11.91941 | 96136.555 | 99.28 | | ^3B2 | 3 | 0.5179313 | 14.09363 | 113672.776 | 99.20 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5298346 | 14.41753 | 116285.247 | 97.18 | | ^1A2 | 2 | 0.5333375 | 14.51285 | 117054.051 | 97.32 | | ^1A2 | 3 | 0.5975729 | 16.26079 | 131152.100 | 97.68 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5179352 | 14.09373 | 113673.636 | 99.25 | | ^3A2 | 2 | 0.5345273 | 14.54523 | 117315.182 | 99.13 | | ^3A2 | 3 | 0.5690399 | 15.48436 | 124889.826 | 99.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -457.8004441987 2 ^1A1 -457.7690891692 3 ^1A1 -457.7586415860 1 ^3A1 -457.8337773625 2 ^3A1 -457.8123437752 3 ^3A1 -457.7977282648 1 ^1B1 -457.9482265898 2 ^1B1 -457.8667661454 3 ^1B1 -457.7899510395 1 ^3B1 -457.9603424167 2 ^3B1 -457.8922483402 3 ^3B1 -457.8123474371 1 ^1B2 -457.9482265898 2 ^1B2 -457.8667661454 3 ^1B2 -457.7899510395 1 ^3B2 -457.9603424167 2 ^3B2 -457.8922483402 3 ^3B2 -457.8123474371 1 ^1A2 -457.8004441418 2 ^1A2 -457.7969412149 3 ^1A2 -457.7327057752 1 ^3A2 -457.8123435163 2 ^3A2 -457.7957514143 3 ^3A2 -457.7612387951 Total SCF energy: -458.1010735644 Total RSTAR energy: -458.3302787167 Total CCSD energy: -458.3481940815 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5270295 | 14.34120 | 115669.599 | 96.80 | | ^1A1 | 2 | 0.5553152 | 15.11090 | 121877.597 | 94.29 | | ^1A1 | 3 | 0.5692590 | 15.49033 | 124937.911 | 95.70 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4953728 | 13.47978 | 108721.757 | 99.28 | | ^3A1 | 2 | 0.5160501 | 14.04244 | 113259.913 | 99.06 | | ^3A1 | 3 | 0.5291088 | 14.39778 | 116125.960 | 99.11 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3811457 | 10.37150 | 83651.804 | 96.34 | | ^1B1 | 2 | 0.4610432 | 12.54562 | 101187.287 | 96.31 | | ^1B1 | 3 | 0.5367851 | 14.60666 | 117810.702 | 96.25 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3688485 | 10.03688 | 80952.882 | 99.01 | | ^3B1 | 2 | 0.4360303 | 11.86499 | 95697.580 | 99.09 | | ^3B1 | 3 | 0.5156751 | 14.03223 | 113177.596 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3811457 | 10.37150 | 83651.804 | 96.34 | | ^1B2 | 2 | 0.4610432 | 12.54562 | 101187.287 | 96.31 | | ^1B2 | 3 | 0.5367851 | 14.60666 | 117810.702 | 96.25 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3688485 | 10.03688 | 80952.882 | 99.01 | | ^3B2 | 2 | 0.4360303 | 11.86499 | 95697.580 | 99.09 | | ^3B2 | 3 | 0.5156751 | 14.03223 | 113177.596 | 99.00 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5270293 | 14.34120 | 115669.557 | 96.19 | | ^1A2 | 2 | 0.5305621 | 14.43733 | 116444.923 | 96.39 | | ^1A2 | 3 | 0.5914677 | 16.09465 | 129812.144 | 96.34 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5160503 | 14.04244 | 113259.939 | 99.06 | | ^3A2 | 2 | 0.5312495 | 14.45603 | 116595.779 | 98.88 | | ^3A2 | 3 | 0.5653355 | 15.38356 | 124076.793 | 99.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -457.8211646033 2 ^1A1 -457.7928788852 3 ^1A1 -457.7789350661 1 ^3A1 -457.8528213043 2 ^3A1 -457.8321439437 3 ^3A1 -457.8190852698 1 ^1B1 -457.9670484150 2 ^1B1 -457.8871508747 3 ^1B1 -457.8114090209 1 ^3B1 -457.9793456068 2 ^3B1 -457.9121638183 3 ^3B1 -457.8325190050 1 ^1B2 -457.9670484150 2 ^1B2 -457.8871508747 3 ^1B2 -457.8114090209 1 ^3B2 -457.9793456067 2 ^3B2 -457.9121638183 3 ^3B2 -457.8325190050 1 ^1A2 -457.8211647962 2 ^1A2 -457.8176319701 3 ^1A2 -457.7567264275 1 ^3A2 -457.8321438231 2 ^3A2 -457.8169446164 3 ^3A2 -457.7828586104 Total SCF energy: -458.1010735644 Total RSTAR energy: -458.3481940815 Total CC3 energy: -458.3573265925 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5252411 | 14.29254 | 115277.091 | 96.27 | | ^1A1 | 2 | 0.5520908 | 15.02315 | 121169.922 | 92.79 | | ^1A1 | 3 | 0.5660068 | 15.40183 | 124224.128 | 94.77 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4948209 | 13.46476 | 108600.625 | 99.15 | | ^3A1 | 2 | 0.5147045 | 14.00582 | 112964.575 | 98.87 | | ^3A1 | 3 | 0.5283241 | 14.37643 | 115953.729 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3791539 | 10.31730 | 83214.671 | 95.63 | | ^1B1 | 2 | 0.4592694 | 12.49735 | 100797.972 | 95.68 | | ^1B1 | 3 | 0.5352107 | 14.56382 | 117465.172 | 95.64 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3675020 | 10.00024 | 80657.372 | 98.81 | | ^3B1 | 2 | 0.4351170 | 11.84014 | 95497.143 | 98.93 | | ^3B1 | 3 | 0.5144380 | 13.99857 | 112906.099 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3791539 | 10.31730 | 83214.671 | 95.63 | | ^1B2 | 2 | 0.4592694 | 12.49735 | 100797.972 | 95.68 | | ^1B2 | 3 | 0.5352107 | 14.56382 | 117465.172 | 95.64 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3675020 | 10.00024 | 80657.372 | 98.81 | | ^3B2 | 2 | 0.4351170 | 11.84014 | 95497.143 | 98.93 | | ^3B2 | 3 | 0.5144380 | 13.99857 | 112906.099 | 98.79 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5252383 | 14.29246 | 115276.475 | 95.52 | | ^1A2 | 2 | 0.5287639 | 14.38840 | 116050.260 | 95.69 | | ^1A2 | 3 | 0.5906219 | 16.07164 | 129626.521 | 95.89 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5146871 | 14.00535 | 112960.759 | 98.87 | | ^3A2 | 2 | 0.5297593 | 14.41548 | 116268.732 | 98.66 | | ^3A2 | 3 | 0.5651985 | 15.37983 | 124046.720 | 99.12 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -457.8320855123 2 ^1A1 -457.8052357990 3 ^1A1 -457.7913198156 1 ^3A1 -457.8625057322 2 ^3A1 -457.8426221128 3 ^3A1 -457.8290025222 1 ^1B1 -457.9781726504 2 ^1B1 -457.8980572371 3 ^1B1 -457.8221158844 1 ^3B1 -457.9898245610 2 ^3B1 -457.9222095899 3 ^3B1 -457.8428885464 1 ^1B2 -457.9781726504 2 ^1B2 -457.8980572371 3 ^1B2 -457.8221158844 1 ^3B2 -457.9898245610 2 ^3B2 -457.9222095900 3 ^3B2 -457.8428885464 1 ^1A2 -457.8320883222 2 ^1A2 -457.8285626985 3 ^1A2 -457.7667047013 1 ^3A2 -457.8426394981 2 ^3A2 -457.8275672637 3 ^3A2 -457.7921281418 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 9888.960 2494.305 Date and time (Linux) : Wed Jan 22 18:45:01 2020 Host name : nazare095.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 44 minutes 54 seconds Total wall time used in DALTON: 41 minutes 36 seconds Date and time (Linux) : Wed Jan 22 18:45:01 2020 Host name : nazare095.cluster