************************************************************************ *************** 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 Oct 9 09:20:05 2019 Host name : nazare090.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-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 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 1.600 ******************************************************************* *********** 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: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" 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: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 0.80000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- 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 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.8000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ 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: N _2 N _1 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.019213 0.000000 1.000000 0.000000 IC 5.019213 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 100688.90 MHz ( 3.358620 cm-1) @ Nuclear repulsion energy : 30.625000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N pz 13 - 14 6 N pz 19 - 20 7 N pz 25 - 26 8 N dxx 27 + 28 9 N dyy 33 + 34 10 N dzz 37 + 38 11 N dxx 39 + 40 12 N dyy 45 + 46 13 N dzz 49 + 50 14 N fxxz 55 - 56 15 N fyyz 65 - 66 16 N fzzz 69 - 70 Symmetry B3u( 2) 17 N px 9 + 10 18 N px 15 + 16 19 N px 21 + 22 20 N dxz 31 - 32 21 N dxz 43 - 44 22 N fxxx 51 + 52 23 N fxyy 57 + 58 24 N fxzz 61 + 62 Symmetry B2u( 3) 25 N py 11 + 12 26 N py 17 + 18 27 N py 23 + 24 28 N dyz 35 - 36 29 N dyz 47 - 48 30 N fxxy 53 + 54 31 N fyyy 63 + 64 32 N fyzz 67 + 68 Symmetry B1g( 4) 33 N dxy 29 + 30 34 N dxy 41 + 42 35 N fxyz 59 - 60 Symmetry B1u( 5) 36 N s 1 - 2 37 N s 3 - 4 38 N s 5 - 6 39 N s 7 - 8 40 N pz 13 + 14 41 N pz 19 + 20 42 N pz 25 + 26 43 N dxx 27 - 28 44 N dyy 33 - 34 45 N dzz 37 - 38 46 N dxx 39 - 40 47 N dyy 45 - 46 48 N dzz 49 - 50 49 N fxxz 55 + 56 50 N fyyz 65 + 66 51 N fzzz 69 + 70 Symmetry B2g( 6) 52 N px 9 - 10 53 N px 15 - 16 54 N px 21 - 22 55 N dxz 31 + 32 56 N dxz 43 + 44 57 N fxxx 51 - 52 58 N fxyy 57 - 58 59 N fxzz 61 - 62 Symmetry B3g( 7) 60 N py 11 - 12 61 N py 17 - 18 62 N py 23 - 24 63 N dyz 35 + 36 64 N dyz 47 + 48 65 N fxxy 53 - 54 66 N fyyy 63 - 64 67 N fyzz 67 - 68 Symmetry Au ( 8) 68 N dxy 29 - 30 69 N dxy 41 - 42 70 N fxyz 59 + 60 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(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 -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 405067 ( 13.1% ) HERMIT - Megabytes written: 4.644 Time used in TWOINT is 0.39 seconds Total CPU time used in HERMIT: 0.41 seconds Total wall time used in HERMIT: 0.12 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.787787 -1.430395 -0.399542 Huckel EHT eigenvalues for symmetry : 2 -0.703235 Huckel EHT eigenvalues for symmetry : 3 -0.703235 Huckel EHT eigenvalues for symmetry : 5 -15.729670 -0.788625 -0.141581 Huckel EHT eigenvalues for symmetry : 6 -0.314165 Huckel EHT eigenvalues for symmetry : 7 -0.314165 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:20:05 2019 Host name : nazare090.cluster Title lines from ".mol" input file: N2/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 EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ 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 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 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 14 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 ) @ 1 -108.053910846 4.26D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.989722 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.657933101 1.05D+00 -6.04D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.961790 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.693495172 1.66D-01 -3.56D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.974573 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.695540724 3.58D-02 -2.05D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.974140 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.695657014 3.99D-03 -1.16D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.974350 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.695658641 4.18D-04 -1.63D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.974344 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.695658657 6.97D-05 -1.57D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.974348 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.695658657 7.18D-06 -5.78D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.974348 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.695658657 4.27D-07 -4.60D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.695658657264 4.27D-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 : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.59684788 -1.64124953 -0.65322351 0.42571632 0.51174906 1.04794811 1.52584999 2.00039014 3.31974686 3.95284001 4.34816646 4.86880896 5.88383660 8.52604716 10.12307633 11.92415066 2 B3u -0.75137208 0.48135933 1.51126661 2.46370199 3.85398232 4.33480543 5.35729572 5.92527706 3 B2u -0.75137208 0.48135933 1.51126661 2.46370199 3.85398232 4.33480543 5.35729572 5.92527706 4 B1g 1.04794811 3.95284001 4.86880896 5 B1u -15.57299547 -0.68774595 0.43274584 0.78683896 1.50879705 1.61013780 2.00457042 3.07789683 4.70512439 4.85347984 5.59209733 6.05533855 6.46920987 11.87553478 12.24342948 44.95907402 6 B2g 0.29306235 0.78843693 1.95638509 3.61827483 4.63399023 4.69364969 6.76709669 8.27620693 7 B3g 0.29306235 0.78843693 1.95638509 3.61827483 4.63399023 4.69364969 6.76709669 8.27620693 8 Au 1.61013780 4.85347984 6.05533855 E(LUMO) : 0.29306235 au (symmetry 7) - E(HOMO) : -0.65322351 au (symmetry 1) ------------------------------------------ gap : 0.94628586 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.164 0.033 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.695658657264 @ Nuclear repulsion: 30.625000000000 @ Electronic energy: -139.320658657264 @ Final gradient norm: 0.000000426981 Date and time (Linux) : Wed Oct 9 09:20:05 2019 Host name : nazare090.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7026 -0.0511 0.0199 0.0635 0.0526 -0.0000 0.1494 2 N :s -0.0056 0.6255 0.2438 -0.0580 0.1982 0.0000 0.9600 3 N :s 0.0054 -0.0212 -0.0146 -0.5472 0.2076 -0.0000 -1.0263 4 N :s -0.0010 -0.1619 0.2208 2.0700 -0.0360 0.0000 1.2268 5 N :pz -0.0085 -0.5253 0.7655 -0.1625 -0.1869 0.0000 -0.2945 6 N :pz 0.0042 0.1842 -0.1409 -0.1313 -0.5596 -0.0000 0.7968 7 N :pz 0.0033 0.1615 -0.1248 -0.1292 1.7352 -0.0000 -1.2547 8 N :dxx -0.0000 -0.0067 0.0056 -0.0623 0.0012 0.0006 -0.1109 9 N :dyy -0.0000 -0.0067 0.0056 -0.0623 0.0012 -0.0006 -0.1109 10 N :dzz 0.0013 0.0171 -0.0137 -0.0658 0.0264 -0.0000 -0.0832 11 N :dxx 0.0013 -0.0113 -0.0024 -0.3985 0.1083 -0.2843 -0.8046 12 N :dyy 0.0013 -0.0113 -0.0024 -0.3985 0.1083 0.2843 -0.8046 13 N :dzz 0.0009 -0.0105 -0.0043 -0.4700 -0.0872 -0.0000 0.0834 14 N :fxxz 0.0002 -0.0045 0.0019 0.0086 0.0357 0.0005 -0.0215 15 N :fyyz 0.0002 -0.0045 0.0019 0.0086 0.0357 -0.0005 -0.0215 16 N :fzzz -0.0001 -0.0082 0.0048 0.0115 0.0711 -0.0000 -0.1127 Orbital 8 9 10 11 12 13 1 N :s 0.5481 -0.2190 -0.0000 -0.3652 0.0000 1.0431 2 N :s 2.5000 -1.0007 -0.0000 -1.2909 0.0000 3.2308 3 N :s -0.1834 -0.4755 0.0000 1.4144 -0.0000 -1.5771 4 N :s 0.2260 0.9447 0.0000 -0.0231 0.0000 -0.2135 5 N :pz 1.0898 1.8724 -0.0000 -0.4162 0.0000 0.4504 6 N :pz -1.7293 -3.6986 -0.0000 -1.1235 -0.0000 -4.5136 7 N :pz 0.4586 -0.8632 0.0000 0.9827 -0.0000 0.0647 8 N :dxx -0.0623 -0.0297 -0.1822 -0.0403 0.3644 -0.1581 9 N :dyy -0.0623 -0.0297 0.1822 -0.0403 -0.3644 -0.1581 10 N :dzz -0.0836 -0.1224 0.0000 0.3916 -0.0000 -0.4996 11 N :dxx -0.3302 -0.3597 0.1356 0.4572 -0.1314 -0.6045 12 N :dyy -0.3302 -0.3597 -0.1356 0.4572 0.1314 -0.6045 13 N :dzz -1.0265 0.6865 0.0000 -0.4025 -0.0000 -0.0656 14 N :fxxz 0.1081 0.1324 0.2433 0.1047 0.1868 0.6406 15 N :fyyz 0.1081 0.1324 -0.2433 0.1047 -0.1868 0.6406 16 N :fzzz 0.2135 0.3353 0.0000 0.4350 -0.0000 0.6257 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6922 -0.0673 -0.1003 -2.7875 -0.0000 0.8483 -0.3424 2 N :px -0.0531 -0.9360 0.7986 4.4316 0.0000 -1.0391 4.0835 3 N :px -0.1067 0.7907 -0.1757 0.3429 -0.0000 -0.1834 -0.3424 4 N :dxz -0.0320 0.0279 -0.0097 0.0540 -0.0000 0.7132 -0.1523 5 N :dxz -0.0345 0.0262 0.7825 -0.0462 0.0000 -0.4894 0.0887 6 N :fxxx -0.0007 0.0695 -0.0324 -0.3150 -0.1293 0.0555 -0.6143 7 N :fxyy -0.0007 0.0695 -0.0324 -0.3150 0.3878 0.0555 -0.6143 8 N :fxzz 0.0066 0.0701 -0.0482 -0.3959 -0.0000 0.0315 -0.6789 Orbital 8 1 N :px 1.5811 2 N :px -2.2106 3 N :px -0.3951 4 N :dxz -0.3628 5 N :dxz 0.4706 6 N :fxxx 0.3800 7 N :fxyy 0.3800 8 N :fxzz -0.3696 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6922 -0.0673 -0.1003 -2.7875 -0.0000 0.8483 -0.3424 2 N :py -0.0531 -0.9360 0.7986 4.4316 0.0000 -1.0391 4.0835 3 N :py -0.1067 0.7907 -0.1757 0.3429 -0.0000 -0.1834 -0.3424 4 N :dyz -0.0320 0.0279 -0.0097 0.0540 -0.0000 0.7132 -0.1523 5 N :dyz -0.0345 0.0262 0.7825 -0.0462 0.0000 -0.4894 0.0887 6 N :fxxy -0.0007 0.0695 -0.0324 -0.3150 0.3878 0.0555 -0.6143 7 N :fyyy -0.0007 0.0695 -0.0324 -0.3150 -0.1293 0.0555 -0.6143 8 N :fyzz 0.0066 0.0701 -0.0482 -0.3959 -0.0000 0.0315 -0.6789 Orbital 8 1 N :py 1.5811 2 N :py -2.2106 3 N :py -0.3951 4 N :dyz -0.3628 5 N :dyz 0.4706 6 N :fxxy 0.3800 7 N :fyyy 0.3800 8 N :fyzz -0.3696 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0011 -0.3643 0.7288 2 N :dxy 0.5685 0.2713 -0.2627 3 N :fxyz -0.0009 0.4867 0.3737 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7059 -0.0011 -0.0278 0.0755 0.0602 -0.0000 -0.1985 2 N :s -0.0038 0.5862 -0.3639 0.1124 -0.1900 -0.0000 -1.2188 3 N :s 0.0062 -0.0025 -0.1081 -0.8570 0.0657 0.0000 1.7858 4 N :s -0.0059 0.0333 -11.1354 27.6328 11.7274 -0.0000 -16.3918 5 N :pz -0.0076 0.3800 -0.0666 -0.1618 0.1370 0.0000 -0.6707 6 N :pz 0.0030 -0.0199 0.0023 -1.2824 -0.0214 -0.0000 0.1521 7 N :pz 0.0034 -0.0068 4.6257 -7.8801 -3.9883 0.0000 4.1304 8 N :dxx 0.0001 0.0020 -0.0189 -0.0928 -0.0058 0.0120 0.1953 9 N :dyy 0.0001 0.0020 -0.0189 -0.0928 -0.0058 -0.0120 0.1953 10 N :dzz 0.0015 -0.0013 0.0031 -0.0582 0.0148 0.0000 0.1603 11 N :dxx 0.0015 0.0063 0.0072 -0.8845 -0.3404 -0.5538 1.5758 12 N :dyy 0.0015 0.0063 0.0072 -0.8845 -0.3404 0.5538 1.5758 13 N :dzz 0.0021 -0.0014 -0.1710 -0.5121 0.5008 0.0000 1.3692 14 N :fxxz -0.0000 0.0014 0.0196 0.0329 -0.0410 0.0283 -0.0261 15 N :fyyz -0.0000 0.0014 0.0196 0.0329 -0.0410 -0.0283 -0.0261 16 N :fzzz -0.0004 0.0013 0.0235 0.0088 -0.0520 0.0000 -0.0248 Orbital 8 9 10 11 12 1 N :s -0.2875 -0.2853 -0.0000 -0.0236 -0.0000 2 N :s -1.6846 -0.4912 -0.0000 -0.2116 0.0000 3 N :s 0.2680 3.4366 -0.0000 0.6577 0.0000 4 N :s -9.5178 -5.3398 0.0000 4.2209 -0.0000 5 N :pz 1.9524 1.1178 -0.0000 -0.6304 0.0000 6 N :pz -1.4781 -3.8418 0.0000 -0.7977 -0.0000 7 N :pz 2.4230 0.3741 -0.0000 -0.9992 0.0000 8 N :dxx -0.0489 0.3820 -0.3192 0.0901 -0.3194 9 N :dyy -0.0489 0.3820 0.3192 0.0901 0.3194 10 N :dzz 0.2630 0.4716 -0.0000 -0.0111 0.0000 11 N :dxx 0.6830 1.1796 0.4175 -0.2829 -0.1592 12 N :dyy 0.6830 1.1796 -0.4175 -0.2829 0.1592 13 N :dzz -0.0621 1.9529 -0.0000 0.2749 0.0000 14 N :fxxz 0.1919 0.0142 -0.3155 0.5538 0.5544 15 N :fyyz 0.1919 0.0142 0.3155 0.5538 -0.5544 16 N :fzzz 0.0983 -0.1528 -0.0000 -0.1242 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.5579 -0.4464 -0.6870 -3.3867 0.2324 -0.0000 -2.8108 2 N :px -0.0807 -0.4360 -1.9467 6.8177 1.4507 0.0000 11.3909 3 N :px 1.0775 2.0815 -1.3070 0.9521 0.8965 0.0000 0.4556 4 N :dxz 0.0134 -0.0280 0.0829 -0.1260 0.0342 -0.0000 -0.3796 5 N :dxz -0.0942 -0.5701 2.6066 -1.7883 -2.0410 -0.0000 -2.3484 6 N :fxxx 0.0128 0.0394 0.0114 -0.2711 0.0089 -0.1663 -1.0472 7 N :fxyy 0.0128 0.0394 0.0114 -0.2711 0.0089 0.4989 -1.0472 8 N :fxzz 0.0241 0.1023 -0.1994 -0.1622 0.8256 -0.0000 -0.4324 Orbital 8 1 N :px 1.9084 2 N :px -1.8196 3 N :px 0.0292 4 N :dxz -1.5833 5 N :dxz -0.9867 6 N :fxxx 0.2574 7 N :fxyy 0.2574 8 N :fxzz 1.1491 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.5579 -0.4464 -0.6870 -3.3867 0.2324 0.0000 -2.8108 2 N :py -0.0807 -0.4360 -1.9467 6.8177 1.4507 -0.0000 11.3909 3 N :py 1.0775 2.0815 -1.3070 0.9521 0.8965 -0.0000 0.4556 4 N :dyz 0.0134 -0.0280 0.0829 -0.1260 0.0342 -0.0000 -0.3796 5 N :dyz -0.0942 -0.5701 2.6066 -1.7883 -2.0410 0.0000 -2.3484 6 N :fxxy 0.0128 0.0394 0.0114 -0.2711 0.0089 0.4989 -1.0472 7 N :fyyy 0.0128 0.0394 0.0114 -0.2711 0.0089 -0.1663 -1.0472 8 N :fyzz 0.0241 0.1023 -0.1994 -0.1622 0.8256 -0.0000 -0.4324 Orbital 8 1 N :py 1.9084 2 N :py -1.8196 3 N :py 0.0292 4 N :dyz -1.5833 5 N :dyz -0.9867 6 N :fxxy 0.2574 7 N :fyyy 0.2574 8 N :fyzz 1.1491 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0240 -0.6385 0.6389 2 N :dxy 1.1076 0.8349 0.3184 3 N :fxyz -0.0566 -0.6310 -1.1088 Total CPU time used in SIRIUS : 0.21 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 09:20:05 2019 Host name : nazare090.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 -15.5968 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.5730 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster MP2 energy : -109.0187043967766556 Iter. 1: Coupled cluster CC2 energy : -109.0186557225427322 Iter. 2: Coupled cluster CC2 energy : -109.0206226110285144 Iter. 3: Coupled cluster CC2 energy : -109.0208133031686515 Iter. 4: Coupled cluster CC2 energy : -109.0207797436872283 Iter. 5: Coupled cluster CC2 energy : -109.0207790963553265 Iter. 6: Coupled cluster CC2 energy : -109.0207799152684913 Iter. 7: Coupled cluster CC2 energy : -109.0207798933069796 Iter. 8: Coupled cluster CC2 energy : -109.0207798650359479 Iter. 9: Coupled cluster CC2 energy : -109.0207798666172039 CC2 energy converged to within 0.10D-07 is -109.020779866617 Final 2-norm of the CC vector function: 1.91385004D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6956586573 Total MP2 energy: -109.0187043968 Total CC2 energy: -109.0207798666 +--------------------------------------------+ ! 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: 6915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7186305278 19.5549313977 2 0.7785898400 21.1865072784 3 0.8162228162 22.2105526516 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.302149338790016 @@ 1 2 -108.242190026610942 @@ 1 3 -108.204557050453545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7315 % Double Excitation Contribution : 4.2685 % ||T1||/||T2|| : 4.7358 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 | 14 | | 0.950354 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.046598 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.074346 | | 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.047940 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.074346 | | 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.047940 | | 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | -0.048903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.195685 Printed all double excitations greater than 0.041321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9716 % Double Excitation Contribution : 3.0284 % ||T1||/||T2|| : 5.6587 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 | 14 | | 0.202831 | | 1 1 | 2 2 | 15 | | 0.479472 | | 2 2 | 1 1 | 27 | | -0.232751 | | 3 3 | 1 1 | 34 | | -0.232751 | | 5 5 | 1 1 | 41 | | 0.766398 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.045416 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.052121 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.038653 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.042947 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.042947 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | -0.038087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196948 Printed all double excitations greater than 0.034804 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5949 % Double Excitation Contribution : 5.4051 % ||T1||/||T2|| : 4.1834 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 | 15 | | 0.798562 | | 5 5 | 1 1 | 41 | | -0.540300 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.069970 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.069970 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.076619 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.076619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.194520 Printed all double excitations greater than 0.046498 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6545449714 17.8110746983 2 0.7263339048 19.7645509494 3 0.8108022594 22.0630517975 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.366234895261115 @@ 1 2 -108.294445961776134 @@ 1 3 -108.209977607264747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0892 % Double Excitation Contribution (+/-): 0.3047 % / 0.6060 % ||T1||/||T2|| : 10.4307 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 | 14 | | 0.910214 | | 5 5 | 1 1 | 41 | | 0.319653 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.019566 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.019566 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.028336 | | 1 6 5 2 | 1 2 1 1 | 45 30 | (-) 4263 | 0.019302 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.028336 | | 1 7 5 3 | 1 2 1 1 | 45 38 | (-) 4271 | 0.019302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.199087 Printed all double excitations greater than 0.019087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9612 % Double Excitation Contribution (+/-): 0.2923 % / 0.7464 % ||T1||/||T2|| : 9.7606 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 | 14 | | -0.332361 | | 1 1 | 2 2 | 15 | | 0.615905 | | 5 5 | 1 1 | 41 | | 0.700481 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.020611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8791 % Double Excitation Contribution (+/-): 0.6877 % / 1.4332 % ||T1||/||T2|| : 6.7934 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 | 15 | | 0.763751 | | 5 5 | 1 1 | 41 | | -0.597875 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.029500 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.029878 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.038319 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.029878 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.038319 | | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.036988 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.036988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.197868 Printed all double excitations greater than 0.029127 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5968440182 16.2409518923 2 0.7454794682 20.2855282302 3 0.8337669072 22.6879516539 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.423935848432123 @@ 2 2 -108.275300398403687 @@ 2 3 -108.187012959396981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8260 % Double Excitation Contribution : 4.1740 % ||T1||/||T2|| : 4.7915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.961033 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.095971 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.050344 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.074906 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.047638 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | -0.048849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195782 Printed all double excitations greater than 0.040861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1098 % Double Excitation Contribution : 3.8902 % ||T1||/||T2|| : 4.9704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.974080 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.064638 | | 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | -0.047169 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.067497 | | 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.044774 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.068434 | | 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.044723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196071 Printed all double excitations greater than 0.039447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0277 % Double Excitation Contribution : 2.9723 % ||T1||/||T2|| : 5.7135 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 | 15 | | 0.979507 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 2 2 | 11 21 | 771 | -0.035044 | | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.070566 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.053053 | | 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.035205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197005 Printed all double excitations greater than 0.034481 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4980490829 13.5526049502 2 0.7265945570 19.7716436560 3 0.8200145582 22.3137312012 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.522730783718629 @@ 2 2 -108.294185309595264 @@ 2 3 -108.200765308408307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0724 % Double Excitation Contribution (+/-): 0.2382 % / 0.6894 % ||T1||/||T2|| : 10.3347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.962818 | | 6 5 | 2 1 | 32 | | -0.238903 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.023575 | | 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.020240 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.023653 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.033580 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021982 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.023190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8527 % Double Excitation Contribution (+/-): 0.3373 % / 0.8100 % ||T1||/||T2|| : 9.2823 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 | 15 | | 0.208911 | | 2 1 | 1 2 | 8 | | 0.964185 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.026127 | | 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | -0.022310 | | 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.022266 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.033151 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.032964 | | 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.021588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021422 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0243 % Double Excitation Contribution (+/-): 0.2808 % / 0.6948 % ||T1||/||T2|| : 10.0745 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 | 15 | | 0.961722 | | 2 1 | 1 2 | 8 | | -0.211553 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.024634 | | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.025714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199022 Printed all double excitations greater than 0.019755 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5968440182 16.2409518923 2 0.7454794682 20.2855282302 3 0.8337669072 22.6879516539 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.423935848432123 @@ 3 2 -108.275300398403672 @@ 3 3 -108.187012959396981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8260 % Double Excitation Contribution : 4.1740 % ||T1||/||T2|| : 4.7915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.961033 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.074906 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.047638 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.095971 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.050344 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | -0.048849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195782 Printed all double excitations greater than 0.040861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1098 % Double Excitation Contribution : 3.8902 % ||T1||/||T2|| : 4.9704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.974080 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.064638 | | 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | -0.047169 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.068434 | | 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.044723 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.067497 | | 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.044774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196071 Printed all double excitations greater than 0.039447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0277 % Double Excitation Contribution : 2.9723 % ||T1||/||T2|| : 5.7135 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 | 18 | | 0.979507 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.070566 | | 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.035205 | | 1 1 3 1 | 4 12 1 2 | 21 25 | 933 | -0.035044 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.053053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197005 Printed all double excitations greater than 0.034481 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4980490829 13.5526049502 2 0.7265945570 19.7716436560 3 0.8200145582 22.3137312012 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.522730783718615 @@ 3 2 -108.294185309595250 @@ 3 3 -108.200765308408307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0724 % Double Excitation Contribution (+/-): 0.2382 % / 0.6894 % ||T1||/||T2|| : 10.3347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.962818 | | 7 5 | 2 1 | 32 | | -0.238903 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.033580 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021982 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.023575 | | 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.020240 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.023190 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.023653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8527 % Double Excitation Contribution (+/-): 0.3373 % / 0.8100 % ||T1||/||T2|| : 9.2823 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 | 18 | | 0.208911 | | 3 1 | 1 2 | 8 | | 0.964185 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.026127 | | 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | -0.022310 | | 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.022266 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.032964 | | 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.021588 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.033151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021422 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0243 % Double Excitation Contribution (+/-): 0.2808 % / 0.6948 % ||T1||/||T2|| : 10.0745 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 | 18 | | 0.961722 | | 3 1 | 1 2 | 8 | | -0.211553 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.024634 | | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.025714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199022 Printed all double excitations greater than 0.019755 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8789001344 23.9160892407 2 0.8828365218 24.0232037903 3 1.2235496079 33.2944784802 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.141879732168860 @@ 4 2 -108.137943344779373 @@ 4 3 -107.797230258730110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3398 % Double Excitation Contribution : 2.6602 % ||T1||/||T2|| : 6.0490 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 | 14 | | 0.696604 | | 3 2 | 1 1 | 7 | | 0.696604 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.042135 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.039405 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.039405 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.042135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197322 Printed all double excitations greater than 0.032620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4625 % Double Excitation Contribution : 2.5375 % ||T1||/||T2|| : 6.1975 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 | 14 | | -0.697057 | | 3 2 | 1 1 | 7 | | 0.697057 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.036791 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.036791 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.036791 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.036791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197446 Printed all double excitations greater than 0.031859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2675 % Double Excitation Contribution : 3.7325 % ||T1||/||T2|| : 5.0786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.979589 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | -0.040846 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.055081 | | 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | 0.064792 | | 7 1 2 5 | 3 8 1 1 | 9 52 | 5570 | -0.042829 | | 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | 0.064792 | | 6 1 3 5 | 3 8 1 1 | 17 52 | 5578 | -0.042829 | | 4 1 5 5 | 2 8 1 1 | 24 52 | 5585 | -0.044341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196232 Printed all double excitations greater than 0.038639 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8646409250 23.5280764141 2 0.8840707860 24.0567898279 3 1.2084136222 32.8826073571 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.156138941608233 @@ 4 2 -108.136709080572629 @@ 4 3 -107.812366244460733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2495 % Double Excitation Contribution (+/-): 0.1886 % / 0.5618 % ||T1||/||T2|| : 11.5001 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 | 14 | | 0.702827 | | 3 2 | 1 1 | 7 | | 0.702827 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.006878 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.005006 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005203 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007848 | | 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.004385 | | 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.004759 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005181 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.008532 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.005466 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.009328 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.004514 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005203 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007848 | | 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.004759 | | 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.004385 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.005006 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.006878 | | 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004720 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.007319 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009449 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.007319 | | 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.004720 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.008503 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.010562 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005181 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.008532 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.009328 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.005466 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.004514 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.008503 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.010562 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (+) 1769 | -0.003629 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.003766 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005404 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (+) 1771 | 0.003636 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.004216 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006380 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | -0.003816 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.016964 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004839 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005011 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.004345 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005118 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.015595 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.006852 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.012190 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.010038 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.011485 | | 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.003924 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005445 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006195 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008384 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005841 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.009400 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.012672 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005422 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.006861 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.004909 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.003745 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.006852 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.012190 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.010038 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.011485 | | 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.003924 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.004345 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.005118 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (+) 2147 | -0.003629 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.003766 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005445 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006195 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.009400 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.012672 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.005422 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.006861 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.004909 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.003745 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004839 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005011 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005404 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (+) 2149 | -0.003636 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.004216 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006380 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | -0.003816 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.015595 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005841 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.016964 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008384 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.003486 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.008487 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.004281 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.003486 | | 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.003509 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.008487 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.004281 | | 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.003509 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.004176 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.004176 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006856 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.007418 | | 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004597 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.009334 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.005592 | | 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.003630 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006856 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.009334 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.005592 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.007418 | | 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.004597 | | 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | 0.003630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.003465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1694 % Double Excitation Contribution (+/-): 0.1952 % / 0.6354 % ||T1||/||T2|| : 10.9269 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 | 14 | | -0.703152 | | 3 2 | 1 1 | 7 | | 0.703152 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.019957 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.019957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9582 % Double Excitation Contribution (+/-): 0.2806 % / 0.7612 % ||T1||/||T2|| : 9.7464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.990627 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 1 1 | 31 15 | (+) 563 | -0.022474 | | 1 6 3 5 | 11 1 1 1 | 28 31 | (+) 1168 | -0.022474 | | 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.031791 | | 7 1 2 5 | 3 8 1 1 | 9 52 | (-) 5570 | 0.021212 | | 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.031791 | | 6 1 3 5 | 3 8 1 1 | 17 52 | (-) 5578 | 0.021212 | | 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | 0.021962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198956 Printed all double excitations greater than 0.020413 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6318953425 17.1947469461 2 0.7061609815 19.2156177812 3 0.7350475852 20.0016622548 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.388884524086890 @@ 5 2 -108.314618885134081 @@ 5 3 -108.285732281368340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8586 % Double Excitation Contribution : 2.1414 % ||T1||/||T2|| : 6.7601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.682037 | | 7 3 | 1 1 | 37 | | 0.682037 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.033836 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.033836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.197847 Printed all double excitations greater than 0.029267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7776 % Double Excitation Contribution : 3.2224 % ||T1||/||T2|| : 5.4803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.637529 | | 5 1 | 1 2 | 15 | | 0.499618 | | 6 2 | 1 1 | 29 | | 0.383464 | | 7 3 | 1 1 | 37 | | 0.383464 | +-----------------------------------------------------------------------------+ | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.036608 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.055327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196751 Printed all double excitations greater than 0.035902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1730 % Double Excitation Contribution : 4.8270 % ||T1||/||T2|| : 4.4403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.510062 | | 1 5 | 2 1 | 46 | | 0.205850 | | 5 1 | 1 2 | 15 | | 0.783392 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.049421 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.056452 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.065642 | | 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | -0.053079 | | 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | -0.053079 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.065642 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.058220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.195113 Printed all double excitations greater than 0.043941 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5445378384 14.8176283378 2 0.5841952889 15.8967624588 3 0.6755952563 18.3838820890 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.476242028207821 @@ 5 2 -108.436584577756335 @@ 5 3 -108.345184610337668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5196 % Double Excitation Contribution (+/-): 0.1481 % / 0.3323 % ||T1||/||T2|| : 14.3928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.663447 | | 6 2 | 2 1 | 30 | | -0.216788 | | 7 3 | 1 1 | 37 | | 0.663447 | | 7 3 | 2 1 | 38 | | -0.216788 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003494 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003494 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004620 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009830 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004477 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003622 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003759 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003515 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005824 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003468 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003915 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.004074 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.004605 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.006805 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.003597 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004947 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.006644 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.002968 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.004164 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.002800 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.003301 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012091 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003676 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003468 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003915 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004074 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.004605 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.004947 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.006644 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.002968 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.004164 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.002800 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003301 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.006805 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003597 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003367 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.005663 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009830 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008205 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004477 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.006014 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.003989 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.003515 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003755 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003454 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012091 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004620 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003676 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005824 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003622 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003759 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003627 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004176 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003627 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004176 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003993 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003148 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003026 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.002848 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.002920 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006187 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006187 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.008108 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.003503 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.008108 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003503 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.002920 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004549 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004220 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003022 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003765 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003060 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.007621 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.005447 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.003403 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003151 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004850 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.005855 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.002978 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.007621 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.002978 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007136 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003060 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003960 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003258 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003993 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003148 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003026 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.002848 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.008108 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003503 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.002920 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006187 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.002920 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.008108 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003503 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004549 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004220 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003022 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006187 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.007621 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.002978 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003060 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003765 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007136 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003060 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005447 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.003403 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003151 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004850 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.005855 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.007621 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.002978 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003960 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003258 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003915 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003915 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.005663 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008205 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.006014 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003989 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003755 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003454 | | 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199519 Printed all double excitations greater than 0.002772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4915 % Double Excitation Contribution (+/-): 0.1309 % / 0.3776 % ||T1||/||T2|| : 13.9881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.676278 | | 7 3 | 1 1 | 37 | | 0.676278 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.002937 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.002937 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004798 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.007492 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.010011 | | 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.003967 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.005779 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004537 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.007275 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004613 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004126 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004943 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003288 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003917 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003697 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004098 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004176 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.003352 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003853 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005554 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003133 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.003564 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.005562 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.007465 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003171 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.004385 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | -0.003195 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.003436 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012631 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003889 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003231 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003697 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004098 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004176 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.003352 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005562 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.007465 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003171 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.004385 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.003195 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003436 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003853 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005554 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.003133 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003564 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003917 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003231 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008998 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007492 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003609 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.010011 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004931 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.007275 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.004123 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004613 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004126 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.003967 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012631 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004798 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003889 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004943 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005779 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004537 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003288 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003915 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003915 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004117 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003249 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003074 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.002899 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.005969 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.008176 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003613 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005244 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003342 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004729 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004342 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.003116 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003870 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003345 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003022 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.004761 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.007268 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005359 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.004597 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003067 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.002926 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.002862 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004947 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006269 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.002997 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003477 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003784 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | 0.003238 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004117 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003249 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003074 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.002899 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005244 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003342 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005969 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.008176 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003613 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004729 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004342 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003116 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003477 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003870 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (+) 5411 | 0.003106 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.004761 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003345 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003022 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005359 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004597 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.002862 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004947 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.006269 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.002997 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.007268 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003067 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.002926 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003784 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003238 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004123 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.004235 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003635 | | 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.003542 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003414 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.004249 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004123 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.004235 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003635 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008998 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003609 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004931 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004123 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.003542 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003414 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.004249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.199491 Printed all double excitations greater than 0.002852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2996 % Double Excitation Contribution (+/-): 0.1974 % / 0.5030 % ||T1||/||T2|| : 11.9071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.557618 | | 1 5 | 2 1 | 46 | | 0.253229 | | 5 1 | 1 2 | 15 | | 0.758361 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.019615 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.019615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.016738 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5131743753 13.9641850919 2 0.7852206163 21.3669398795 3 0.8890649612 24.1926882458 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.507605491357580 @@ 6 2 -108.235559250326077 @@ 6 3 -108.131714905454004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2735 % Double Excitation Contribution : 3.7265 % ||T1||/||T2|| : 5.0828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.958205 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.086691 | | 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.043801 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.066704 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.047004 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.046162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.196238 Printed all double excitations greater than 0.038608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0422 % Double Excitation Contribution : 3.9578 % ||T1||/||T2|| : 4.9261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.974356 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.045613 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.071932 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.071431 | | 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.046085 | | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.063039 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.049865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196002 Printed all double excitations greater than 0.039788 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5727 % Double Excitation Contribution : 3.4273 % ||T1||/||T2|| : 5.3083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.976007 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.062326 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.055394 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.064341 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.058599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196543 Printed all double excitations greater than 0.037026 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4577485341 12.4559712319 2 0.7758152103 21.1110057643 3 0.8796574293 23.9366962821 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.563031332554019 @@ 6 2 -108.244964656284807 @@ 6 3 -108.141122437308468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0983 % Double Excitation Contribution (+/-): 0.2495 % / 0.6522 % ||T1||/||T2|| : 10.4837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.963591 | | 6 1 | 2 2 | 10 | | -0.238848 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.021727 | | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.021110 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.031913 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.019370 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.021673 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.021649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8563 % Double Excitation Contribution (+/-): 0.3065 % / 0.8372 % ||T1||/||T2|| : 9.2971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.976315 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.022150 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (+) 1376 | 0.024501 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.034853 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.027106 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.034684 | | 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.022512 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.024656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8735 % Double Excitation Contribution (+/-): 0.3252 % / 0.8013 % ||T1||/||T2|| : 9.3686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.974532 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.032193 | | 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.027367 | | 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.023568 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.029000 | | 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.025904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021227 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5131743753 13.9641850919 2 0.7852206163 21.3669398795 3 0.8890649612 24.1926882458 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.507605491357580 @@ 7 2 -108.235559250326077 @@ 7 3 -108.131714905454018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2735 % Double Excitation Contribution : 3.7265 % ||T1||/||T2|| : 5.0828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.958205 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.066704 | | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.047004 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.086691 | | 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.043801 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.046162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.196238 Printed all double excitations greater than 0.038608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0422 % Double Excitation Contribution : 3.9578 % ||T1||/||T2|| : 4.9261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.974356 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.046085 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.071431 | | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.063039 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.071932 | | 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.045613 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.049865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196002 Printed all double excitations greater than 0.039788 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5727 % Double Excitation Contribution : 3.4273 % ||T1||/||T2|| : 5.3083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.976007 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.058599 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.055394 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.062326 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.064341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196543 Printed all double excitations greater than 0.037026 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4577485341 12.4559712319 2 0.7758152103 21.1110057643 3 0.8796574293 23.9366962821 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.563031332554004 @@ 7 2 -108.244964656284807 @@ 7 3 -108.141122437308468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0983 % Double Excitation Contribution (+/-): 0.2495 % / 0.6522 % ||T1||/||T2|| : 10.4837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.963591 | | 7 1 | 2 2 | 10 | | -0.238848 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.021649 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.031913 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.019370 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.021727 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.021110 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.021673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8563 % Double Excitation Contribution (+/-): 0.3065 % / 0.8372 % ||T1||/||T2|| : 9.2971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.976315 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.022512 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.027106 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.034684 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (+) 1072 | 0.024501 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.034853 | | 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.022150 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.024656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8735 % Double Excitation Contribution (+/-): 0.3252 % / 0.8013 % ||T1||/||T2|| : 9.3686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.974532 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.029000 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.025904 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.027367 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.032193 | | 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.023568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021227 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6191129022 16.8469190498 2 0.6318951765 17.1947424276 3 1.1352449494 30.8915864913 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.401666964465804 @@ 8 2 -108.388884690137914 @@ 8 3 -107.885534917187726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1662 % Double Excitation Contribution : 1.8338 % ||T1||/||T2|| : 7.3164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.678974 | | 7 2 | 1 1 | 7 | | 0.678975 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.008579 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.007429 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.011539 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.007114 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.005970 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.016250 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.007114 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.005970 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.008648 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.006897 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008220 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.009924 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.009924 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.006897 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008220 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007924 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.008580 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.007429 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.016250 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.007114 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.011539 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.007114 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.008648 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007924 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008423 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.005744 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.006619 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.006387 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.005942 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.017200 | | 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.007345 | | 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.005427 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.013225 | | 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.005627 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.017200 | | 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.007345 | | 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.005427 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009863 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.009095 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.006445 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.013225 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.015779 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.006121 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.009416 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.009416 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.006172 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.015779 | | 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.006121 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.006172 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007900 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008423 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.005744 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.006619 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.006387 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.005942 | | 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.005427 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.013225 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.013225 | | 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.005627 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.017200 | | 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.007345 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.017200 | | 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.007345 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009863 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.009095 | | 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.005427 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.006446 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.009416 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.006172 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.009416 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.015779 | | 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.006121 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.015779 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.006121 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.006172 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007900 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.008580 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.023691 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.011945 | | 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | -0.005731 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.007114 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.010103 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.006257 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.015820 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.018419 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.007234 | | 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.006871 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.007114 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.011968 | | 7 1 2 1 | 3 6 1 2 | 9 19 | 4810 | -0.005493 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.007429 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.008991 | | 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | 0.007308 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.012389 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.009287 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.008648 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.011566 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.007674 | | 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.005821 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010492 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.006822 | | 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | -0.005725 | | 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.005518 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.008580 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.018418 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.007233 | | 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.006872 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.007114 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.006258 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.015820 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.007429 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.023690 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.011945 | | 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | 0.005731 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.007114 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.012389 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.008991 | | 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | -0.007308 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.009287 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.008648 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.011566 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.007674 | | 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.005821 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010492 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.006822 | | 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.005518 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.011968 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.010103 | | 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | 0.005725 | | 4 3 5 3 | 1 3 1 1 | 23 36 | 5249 | 0.005493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198158 Printed all double excitations greater than 0.005417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8586 % Double Excitation Contribution : 2.1414 % ||T1||/||T2|| : 6.7601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.682039 | | 7 2 | 1 1 | 7 | | 0.682034 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.033838 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.033839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.197847 Printed all double excitations greater than 0.029267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4751 % Double Excitation Contribution : 3.5249 % ||T1||/||T2|| : 5.2316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.673079 | | 7 2 | 2 1 | 8 | | -0.673130 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.038864 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.038864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.196444 Printed all double excitations greater than 0.037549 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5841960686 15.8967836765 2 0.6188541938 16.8398792382 3 1.1169140090 30.3927762279 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.436583798021047 @@ 8 2 -108.401925672788622 @@ 8 3 -107.903865857635537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4915 % Double Excitation Contribution (+/-): 0.1309 % / 0.3776 % ||T1||/||T2|| : 13.9883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.676283 | | 7 2 | 1 1 | 7 | | 0.676274 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004099 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005343 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.002937 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006608 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.002937 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003893 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.003188 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004610 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.003188 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004123 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004610 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003893 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003915 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004099 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008998 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003608 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006607 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004932 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005343 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003915 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004117 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003249 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003074 | | 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.002899 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008176 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003613 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005244 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003342 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004729 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004343 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003116 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005969 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005359 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.004597 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003067 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.002926 | | 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.002863 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.003870 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007268 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004761 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003478 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003414 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004947 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.006269 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.002997 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003345 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003022 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003784 | | 5 7 2 5 | 14 3 1 1 | 30 33 | (+) 2621 | -0.003238 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004117 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003249 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003074 | | 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.002898 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005969 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005244 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003342 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008177 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003613 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004728 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004343 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003116 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.003870 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (+) 3646 | -0.003106 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004761 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003345 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005358 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.004597 | | 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.002863 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004948 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.006269 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.002997 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003478 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003414 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007268 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003022 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003067 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.002926 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003785 | | 5 6 3 5 | 8 3 1 1 | 27 33 | (+) 4138 | -0.003238 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003697 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004123 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004235 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004177 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.011481 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004563 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.003606 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.003351 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.005562 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.007465 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.008640 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003508 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.003263 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.003542 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.005659 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003635 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003171 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.004385 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | 0.003196 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.003437 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005778 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004537 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004250 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.003853 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005554 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.003133 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.003564 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004943 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003289 | | 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | 0.002882 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003697 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004123 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004235 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004177 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008997 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.008639 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003608 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003508 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004931 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.003263 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.003542 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.003351 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.005561 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.007464 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003635 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.011479 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004563 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005777 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003171 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.004385 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | 0.003195 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.003436 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004537 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.004250 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.003853 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005554 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.003133 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.003564 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004943 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003289 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.005659 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004123 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.003606 | | 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | 0.002882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.199491 Printed all double excitations greater than 0.002852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3287 % Double Excitation Contribution (+/-): 0.1623 % / 0.5090 % ||T1||/||T2|| : 12.1639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.682908 | | 7 2 | 1 1 | 7 | | -0.682881 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.016658 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.016659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.199328 Printed all double excitations greater than 0.016387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8928 % Double Excitation Contribution (+/-): 0.2729 % / 0.8343 % ||T1||/||T2|| : 9.4506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.673115 | | 7 2 | 2 1 | 8 | | 0.673136 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.010340 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.013336 | | 7 3 3 2 | 5 6 1 1 | 41 12 | (+) 668 | -0.004523 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.007497 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.008546 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (+) 858 | 0.016843 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.008547 | | 5 2 1 3 | 5 3 1 1 | 5 16 | (+) 860 | 0.005896 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.007497 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.004655 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.013336 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.010340 | | 1 2 5 3 | 10 2 1 1 | 54 15 | (+) 852 | -0.004523 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.007292 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.006782 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.009276 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.010321 | | 5 3 2 1 | 2 2 1 1 | 18 2 | (-) 1369 | -0.006330 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.005710 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.008995 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.005709 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004862 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | -0.004281 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006466 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.007466 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.008866 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004907 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.007562 | | 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.005002 | | 8 1 3 3 | 1 3 1 1 | 31 20 | (+) 2102 | 0.004661 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.004822 | | 8 7 3 5 | 2 2 1 1 | 32 32 | (+) 2583 | -0.005154 | | 7 2 1 1 | 7 2 2 1 | 15 2 | (-) 2886 | 0.006329 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.009275 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.010322 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004863 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.007291 | | 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.008995 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.006782 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | -0.004281 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (+) 3570 | 0.005291 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (+) 3608 | 0.006608 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006467 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.007465 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.007562 | | 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.005000 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.004823 | | 5 1 3 2 | 6 9 1 1 | 25 23 | (+) 3736 | 0.004662 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.008865 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004907 | | 5 6 3 5 | 10 2 1 1 | 29 32 | (+) 4100 | -0.005154 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.016990 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.004727 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.014346 | | 8 1 1 1 | 3 4 2 2 | 6 17 | (-) 4757 | 0.004717 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.008268 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.015140 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.009727 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.014462 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.018684 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.005295 | | 7 1 2 1 | 1 3 1 2 | 7 16 | (+) 4733 | 0.004630 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.011558 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | 0.005330 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.006677 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.016266 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.007949 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004552 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.005613 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.007313 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.006226 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.007913 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.009683 | | 6 1 3 1 | 6 3 1 2 | 20 16 | (-) 4746 | 0.004318 | | 6 1 3 1 | 7 3 1 2 | 21 16 | (+) 4747 | 0.004473 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.009071 | | 6 1 3 1 | 7 4 1 2 | 21 17 | (-) 4772 | 0.004789 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.005614 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.004657 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.018687 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.005296 | | 7 2 2 2 | 8 7 1 1 | 14 33 | (+) 5165 | 0.004630 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.008269 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.015140 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.009729 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.014463 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.016993 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.004728 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.016267 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | 0.005330 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.006678 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.007949 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004551 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.007311 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.006225 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.007912 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.009681 | | 8 3 1 3 | 2 1 1 1 | 2 34 | (-) 5178 | 0.004318 | | 8 3 1 3 | 3 1 1 1 | 3 34 | (+) 5179 | 0.004473 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.009069 | | 8 3 1 3 | 3 2 1 1 | 3 35 | (-) 5204 | 0.004789 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (+) 5188 | -0.016840 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.011556 | | 7 3 2 3 | 8 1 1 1 | 14 34 | (+) 5190 | -0.005896 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.014344 | | 6 3 3 3 | 6 1 1 1 | 20 34 | (-) 5196 | 0.004717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.004209 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster RSTAR energy : -109.0207798666172039 Iter. 1: Coupled cluster CCSD energy : -109.0235950221096886 Iter. 2: Coupled cluster CCSD energy : -109.0288558143846700 Iter. 3: Coupled cluster CCSD energy : -109.0289015494819864 Iter. 4: Coupled cluster CCSD energy : -109.0289835083852097 Iter. 5: Coupled cluster CCSD energy : -109.0289926970317964 Iter. 6: Coupled cluster CCSD energy : -109.0289946071916773 Iter. 7: Coupled cluster CCSD energy : -109.0289950409946726 Iter. 8: Coupled cluster CCSD energy : -109.0289950534245804 Iter. 9: Coupled cluster CCSD energy : -109.0289950434359980 CCSD energy converged to within 0.10D-07 is -109.028995043436 Final 2-norm of the CC vector function: 4.07341421D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6956586573 Total RSTAR energy: -109.0207798666 Total CCSD energy: -109.0289950434 +--------------------------------------------+ ! 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: 6915 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 0.7188295482 19.5603470183 2 0.7726950682 21.0261023792 3 0.8232820168 22.4026432731 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.310165495208281 @@ 1 2 -108.256299975188966 @@ 1 3 -108.205713026605153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7613 % Double Excitation Contribution : 5.2387 % ||T1||/||T2|| : 4.2531 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 | 14 | | 0.948109 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.053396 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.077009 | | 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.051506 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.077009 | | 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.051506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.194691 Printed all double excitations greater than 0.045776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4022 % Double Excitation Contribution : 4.5978 % ||T1||/||T2|| : 4.5551 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 | 15 | | 0.508211 | | 2 2 | 1 1 | 27 | | -0.242516 | | 3 3 | 1 1 | 34 | | -0.242516 | | 5 5 | 1 1 | 41 | | 0.736369 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.056194 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.061615 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.042909 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.044472 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.044472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195348 Printed all double excitations greater than 0.042885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7744 % Double Excitation Contribution : 6.2256 % ||T1||/||T2|| : 3.8811 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 | 15 | | 0.768463 | | 5 5 | 1 1 | 41 | | -0.574481 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | -0.049944 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.070478 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.070478 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.075692 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.075692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.193674 Printed all double excitations greater than 0.049902 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 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 0.6528388530 17.7646488554 2 0.7246493732 19.7187125112 3 0.8199612052 22.3122793914 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.376156190465608 @@ 1 2 -108.304345670252800 @@ 1 3 -108.209033838257966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9169 % Double Excitation Contribution (+/-): 0.2891 % / 0.7940 % ||T1||/||T2|| : 9.5564 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 | 14 | | 0.901596 | | 5 5 | 1 1 | 41 | | 0.339359 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.030809 | | 1 6 5 2 | 1 2 1 1 | 45 30 | (-) 4263 | 0.021242 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.030809 | | 1 7 5 3 | 1 2 1 1 | 45 38 | (-) 4271 | 0.021242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.020815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7300 % Double Excitation Contribution (+/-): 0.2307 % / 1.0393 % ||T1||/||T2|| : 8.8172 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 | 14 | | -0.347011 | | 1 1 | 2 2 | 15 | | 0.636037 | | 5 5 | 1 1 | 41 | | 0.673273 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.022682 | | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.025168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198726 Printed all double excitations greater than 0.022538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9389 % Double Excitation Contribution (+/-): 0.4578 % / 1.6033 % ||T1||/||T2|| : 6.8933 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 | 15 | | 0.737127 | | 5 5 | 1 1 | 41 | | -0.606439 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.035633 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.038992 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.038992 | | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.035464 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.035464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.028713 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 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 0.5903690247 16.0647583565 2 0.7432007229 20.2235204152 3 0.8275599117 22.5190507148 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.438626018746177 @@ 2 2 -108.285794320565017 @@ 2 3 -108.201435131707143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4657 % Double Excitation Contribution : 6.5343 % ||T1||/||T2|| : 3.7820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.948047 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.136750 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.062480 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.086792 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.051354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.193355 Printed all double excitations greater than 0.051125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9444 % Double Excitation Contribution : 5.0556 % ||T1||/||T2|| : 4.3336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.968560 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.077448 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.071276 | | 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.048272 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.073443 | | 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.048367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.194879 Printed all double excitations greater than 0.044970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0294 % Double Excitation Contribution : 3.9706 % ||T1||/||T2|| : 4.9178 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 | 15 | | 0.975315 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.070752 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.050302 | | 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.040331 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.046461 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.044753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195989 Printed all double excitations greater than 0.039853 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 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 0.4950272062 13.4703755013 2 0.7240958976 19.7036516745 3 0.8127402243 22.1157865055 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.533967837272826 @@ 2 2 -108.304899145835563 @@ 2 3 -108.216254819165869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7947 % Double Excitation Contribution (+/-): 0.1985 % / 1.0068 % ||T1||/||T2|| : 9.0536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.960414 | | 6 5 | 2 1 | 32 | | -0.242341 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.024402 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.023034 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.043121 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.025958 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.028096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6198 % Double Excitation Contribution (+/-): 0.2806 % / 1.0995 % ||T1||/||T2|| : 8.4531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.964469 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.036642 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.035746 | | 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.023535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.198615 Printed all double excitations greater than 0.023496 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7524 % Double Excitation Contribution (+/-): 0.2657 % / 0.9819 % ||T1||/||T2|| : 8.8968 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 | 15 | | 0.964063 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.023908 | | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.025321 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.027284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.198748 Printed all double excitations greater than 0.022339 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 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 0.5903690247 16.0647583565 2 0.7432007229 20.2235204152 3 0.8275599117 22.5190507148 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.438626018746177 @@ 3 2 -108.285794320564975 @@ 3 3 -108.201435131707143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4657 % Double Excitation Contribution : 6.5343 % ||T1||/||T2|| : 3.7820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.948047 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.086792 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.051354 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.136750 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.062480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.193355 Printed all double excitations greater than 0.051125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9444 % Double Excitation Contribution : 5.0556 % ||T1||/||T2|| : 4.3336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.968560 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.077448 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.073443 | | 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.048367 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.071276 | | 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.048272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.194879 Printed all double excitations greater than 0.044970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0294 % Double Excitation Contribution : 3.9706 % ||T1||/||T2|| : 4.9178 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 | 18 | | 0.975315 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.070752 | | 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.040331 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.050302 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.046461 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.044753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195989 Printed all double excitations greater than 0.039853 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 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 0.4950272062 13.4703755013 2 0.7240958976 19.7036516745 3 0.8127402243 22.1157865055 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.533967837272826 @@ 3 2 -108.304899145835520 @@ 3 3 -108.216254819165869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7947 % Double Excitation Contribution (+/-): 0.1985 % / 1.0068 % ||T1||/||T2|| : 9.0536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.960414 | | 7 5 | 2 1 | 32 | | -0.242341 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.043121 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.025958 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.024402 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.028096 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.023034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6198 % Double Excitation Contribution (+/-): 0.2806 % / 1.0995 % ||T1||/||T2|| : 8.4531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.964469 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.035746 | | 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.023535 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.036642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.198615 Printed all double excitations greater than 0.023496 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7524 % Double Excitation Contribution (+/-): 0.2657 % / 0.9819 % ||T1||/||T2|| : 8.8968 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 | 18 | | 0.964063 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.023908 | | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.025321 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.027284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.198748 Printed all double excitations greater than 0.022339 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 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 0.8699337343 23.6721010802 2 0.8733327985 23.7645943222 3 1.0633952908 28.9364578253 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.159061309175200 @@ 4 2 -108.155662244969221 @@ 4 3 -107.965599752625778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.6721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1090 % Double Excitation Contribution : 3.8910 % ||T1||/||T2|| : 4.9699 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 | 14 | | 0.692142 | | 3 2 | 1 1 | 7 | | 0.692142 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043904 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.041554 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.041554 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.043904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196070 Printed all double excitations greater than 0.039451 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1700 % Double Excitation Contribution : 3.8300 % ||T1||/||T2|| : 5.0110 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 | 14 | | -0.692373 | | 3 2 | 1 1 | 7 | | 0.692373 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.011679 | | 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.011679 | | 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | -0.016833 | | 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.013607 | | 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | -0.012028 | | 1 2 3 1 | 4 1 1 1 | 21 1 | 21 | -0.009864 | | 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.016833 | | 1 2 3 1 | 12 1 1 1 | 29 1 | 29 | -0.009864 | | 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.012028 | | 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.021834 | | 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.015282 | | 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.032970 | | 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.017147 | | 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.016833 | | 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.012028 | | 3 1 1 2 | 1 2 1 1 | 1 16 | 571 | 0.009864 | | 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.013607 | | 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.016833 | | 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.012028 | | 3 1 1 2 | 1 10 1 1 | 1 24 | 875 | -0.009864 | | 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.015726 | | 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | -0.015726 | | 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | -0.015726 | | 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.015726 | | 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.030763 | | 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | -0.009944 | | 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.021834 | | 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.032970 | | 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | 0.015282 | | 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | 0.017147 | | 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.030763 | | 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.009944 | | 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.010388 | | 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | -0.010195 | | 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.009089 | | 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | -0.010388 | | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.037982 | | 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.010579 | | 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.010388 | | 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | 0.010195 | | 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.010179 | | 3 1 2 1 | 2 3 1 2 | 8 16 | 1797 | -0.007995 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.037982 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.029272 | | 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | -0.025021 | | 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | -0.010195 | | 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.013783 | | 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.011158 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.030621 | | 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | -0.014754 | | 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.012606 | | 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010001 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.029272 | | 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.025021 | | 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | -0.010195 | | 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.010179 | | 4 2 1 2 | 2 7 1 1 | 2 33 | 2182 | 0.007995 | | 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.009089 | | 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | -0.013783 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.030621 | | 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | 0.014754 | | 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | 0.012606 | | 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | -0.010001 | | 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | 0.010579 | | 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010388 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.037982 | | 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | 0.011158 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.037982 | | 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.010001 | | 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.010001 | | 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.011018 | | 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | -0.011281 | | 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.011024 | | 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | 0.009028 | | 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.032585 | | 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | 0.018062 | | 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | 0.011018 | | 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | 0.011281 | | 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | -0.008639 | | 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | 0.010347 | | 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | 0.008357 | | 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | -0.008639 | | 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.011024 | | 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | -0.009028 | | 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.032585 | | 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.018062 | | 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010347 | | 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | -0.008357 | | 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.008639 | | 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | 0.008639 | | 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.013877 | | 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.013877 | | 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.020026 | | 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.015172 | | 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.011076 | | 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | -0.009528 | | 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | -0.008596 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.022749 | | 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.015172 | | 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.009643 | | 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | -0.008423 | | 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | 0.011076 | | 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | 0.009643 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.022749 | | 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.015172 | | 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | 0.009528 | | 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.008596 | | 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.020026 | | 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.015172 | | 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.008423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.196133 Printed all double excitations greater than 0.007828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7317 % Double Excitation Contribution : 95.2683 % ||T1||/||T2|| : 0.2229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | -0.209690 | | 8 5 | 1 1 | 21 | | 0.054871 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.545639 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.728668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.043505 Printed all double excitations greater than 0.195211 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 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 0.8561577143 23.2972365077 2 0.8745713418 23.7982967997 3 1.0441185768 28.4119117535 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.172837329153069 @@ 4 2 -108.154423701673267 @@ 4 3 -107.984876466656019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9431 % Double Excitation Contribution (+/-): 0.1938 % / 0.8631 % ||T1||/||T2|| : 9.6757 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 | 14 | | 0.701742 | | 3 2 | 1 1 | 7 | | 0.701742 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005564 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005564 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.006872 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.005509 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004189 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.004891 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.008538 | | 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.004950 | | 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006056 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005151 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010234 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007427 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.015061 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.008083 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.004891 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.008538 | | 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006056 | | 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.004950 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.005509 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.004189 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.006872 | | 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004203 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.007967 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.008673 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.007967 | | 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.004203 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.010717 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.015662 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.004642 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.004266 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005151 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010234 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.015061 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007427 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.008083 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.010717 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.015662 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.004266 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.004642 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.004888 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004335 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005332 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.005907 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.017268 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004703 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005491 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005630 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.004439 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.016197 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008019 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.015418 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.010407 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.012744 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005160 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005516 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.007088 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.006995 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005515 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.010434 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.015728 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005450 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.007764 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006299 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005007 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.008019 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.015418 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.010407 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.012744 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005160 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005630 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.004439 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.004888 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005516 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.007088 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.010434 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.015728 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.005450 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.007764 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006299 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005007 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004703 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005491 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004335 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005332 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.005907 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.016197 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005515 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.017268 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.006995 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.006178 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005765 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.005480 | | 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004423 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.015780 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.008750 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.006178 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005765 | | 3 5 5 2 | 1 1 1 1 | 34 17 | (-) 3360 | 0.004369 | | 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.004939 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005480 | | 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004423 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.015780 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.008750 | | 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004939 | | 5 2 3 5 | 12 1 1 1 | 31 34 | (-) 4037 | -0.004369 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006708 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006708 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006821 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.008110 | | 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005055 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.006242 | | 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.005662 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.004736 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.012344 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.007735 | | 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.004562 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.006242 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006821 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.012344 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.007735 | | 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.005662 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.004736 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.008110 | | 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005055 | | 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | 0.004562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.004112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8269 % Double Excitation Contribution (+/-): 0.2037 % / 0.9695 % ||T1||/||T2|| : 9.1783 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 | 14 | | -0.701896 | | 3 2 | 1 1 | 7 | | 0.701896 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008136 | | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005841 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005841 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007151 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.005763 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004410 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007151 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005851 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011186 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007726 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.016111 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.008660 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007151 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.005763 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.004410 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007151 | | 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004709 | | 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.009020 | | 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | 0.004752 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.004709 | | 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | 0.004752 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.004709 | | 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.005831 | | 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.004709 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.012053 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.016289 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.004857 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.005851 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.011186 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.016111 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.007726 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.008660 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.012053 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.016289 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.004857 | | 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005272 | | 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.005174 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005334 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004443 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005272 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006020 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020110 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004630 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005421 | | 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005272 | | 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.005174 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005710 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.004532 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.017809 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.007783 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.015621 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.010062 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.012595 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005174 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005427 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.007017 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008062 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005281 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.010174 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.015724 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005333 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.007747 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006397 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005080 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.007783 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.015621 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.010062 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.012595 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.005174 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.005710 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.004532 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005334 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.005427 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007017 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.010174 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.015724 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.005333 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.007747 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.006397 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005080 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.004630 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.005421 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.004443 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005272 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006020 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.017809 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.005281 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.020110 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.008062 | | 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005080 | | 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005080 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.006164 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005903 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.005203 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.015744 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.008986 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | -0.006164 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.005903 | | 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.005049 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005203 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.015744 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.008986 | | 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005049 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006901 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.006901 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.007988 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.007079 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.007734 | | 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005364 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.005729 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.004843 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.014066 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.009994 | | 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.005301 | | 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.007079 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.005729 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.007988 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.014066 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.009994 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.004843 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.007734 | | 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.005364 | | 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.198823 Printed all double excitations greater than 0.004332 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0068 % Double Excitation Contribution (+/-): 0.8115 % / 99.1817 % ||T1||/||T2|| : 0.0082 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 | 14 | | -0.005818 | | 3 2 | 1 1 | 7 | | 0.005818 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.554291 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.742183 | | 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | -0.203390 | | 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | -0.203390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.001649 Printed all double excitations greater than 0.199993 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6237773144 16.9738441641 2 0.7013980167 19.0860109160 3 0.7371435024 20.0586950620 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.405217729017977 @@ 5 2 -108.327597026756749 @@ 5 3 -108.291851541023647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6040 % Double Excitation Contribution : 3.3960 % ||T1||/||T2|| : 5.3335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.676861 | | 7 3 | 1 1 | 37 | | 0.676861 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.060663 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.060663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.196575 Printed all double excitations greater than 0.036857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3784 % Double Excitation Contribution : 4.6216 % ||T1||/||T2|| : 4.5428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.646701 | | 5 1 | 1 2 | 15 | | 0.474808 | | 6 2 | 1 1 | 29 | | 0.381384 | | 7 3 | 1 1 | 37 | | 0.381384 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.066067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.195324 Printed all double excitations greater than 0.042996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1725 % Double Excitation Contribution : 5.8275 % ||T1||/||T2|| : 4.0200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.479663 | | 1 5 | 2 1 | 46 | | 0.261535 | | 5 1 | 1 2 | 15 | | 0.781114 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.059517 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.063207 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.063837 | | 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | -0.052636 | | 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | -0.052636 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.063837 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.052627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.194085 Printed all double excitations greater than 0.048280 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5370102748 14.6127929135 2 0.5785537465 15.7432482823 3 0.6727592789 18.3067112192 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.491984768592857 @@ 5 2 -108.450441296930435 @@ 5 3 -108.356235764528236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4086 % Double Excitation Contribution (+/-): 0.1464 % / 0.4450 % ||T1||/||T2|| : 12.9646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.662425 | | 6 2 | 2 1 | 30 | | -0.219581 | | 7 3 | 1 1 | 37 | | 0.662425 | | 7 3 | 2 1 | 38 | | -0.219581 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.004182 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.004182 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003853 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009075 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003681 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003764 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004832 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006422 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003445 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003083 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003974 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003702 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.003526 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003362 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.008088 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.003509 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004536 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.006816 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003224 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.004752 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.003194 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012105 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003411 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003083 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003974 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003702 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.003526 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.004536 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.006816 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003224 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.004752 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003194 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003362 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.008088 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003509 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003288 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.005485 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009075 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008756 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003681 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.005209 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004389 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003740 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003625 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012105 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003853 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003411 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006422 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003764 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004832 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003445 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004207 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004673 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004207 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004673 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003988 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003099 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003526 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003320 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003265 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.004009 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008650 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008650 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003793 | | 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | 0.003149 | | 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.003197 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009486 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004086 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009486 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.004086 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.004009 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005244 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.005495 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004042 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.003692 | | 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | -0.003149 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003910 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003673 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.009694 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004331 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.006224 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004435 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003453 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004895 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.007700 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003683 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004101 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009694 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004101 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007086 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003673 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005370 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003098 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003988 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003099 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003526 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003320 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003265 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009486 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004086 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.004009 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.003692 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008650 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003793 | | 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003149 | | 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003197 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004009 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009486 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004086 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005244 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005495 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004042 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008650 | | 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | 0.003149 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009694 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004101 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003673 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003910 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007086 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003673 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004331 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.006224 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003453 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004895 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007700 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003683 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009694 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004101 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004435 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005370 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003098 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003974 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003974 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.005485 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008756 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.005209 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004389 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003740 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003625 | | 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199408 Printed all double excitations greater than 0.003076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3734 % Double Excitation Contribution (+/-): 0.1172 % / 0.5094 % ||T1||/||T2|| : 12.5932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.675120 | | 7 3 | 1 1 | 37 | | 0.675120 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.003901 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.006470 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.011264 | | 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004483 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.006161 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005694 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.007380 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005403 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004407 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005354 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003978 | | 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003246 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004236 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003302 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003954 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.003905 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004108 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006770 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.004970 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.008162 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003169 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.005127 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.003441 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012489 | | 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003294 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003443 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003271 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003302 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003954 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003905 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.004970 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.008162 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003169 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005127 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003441 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004108 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.006770 | | 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003294 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004236 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003271 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007028 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.006470 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.011264 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004016 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.007380 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003655 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005403 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004407 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004483 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012489 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003901 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003443 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005354 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.006161 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005694 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003978 | | 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003246 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004066 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004066 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004168 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003168 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003673 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003310 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003362 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003963 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008666 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.003851 | | 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.003429 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009728 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.004323 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005452 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003915 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005298 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.005693 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004276 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004140 | | 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.003300 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003898 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003317 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003676 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005582 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009484 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.004598 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.007575 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003307 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005153 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003189 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004931 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.007949 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003779 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004041 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003650 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005193 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004168 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003168 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003673 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003310 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003362 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005452 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003915 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004140 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008666 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003851 | | 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003300 | | 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003429 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003963 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009728 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004323 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005298 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005693 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004276 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003650 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003898 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005582 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003317 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003676 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004598 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007575 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003189 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004931 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007949 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003779 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009484 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004041 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003307 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005153 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005193 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004177 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.005621 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005849 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.003189 | | 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004797 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003517 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006354 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004177 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.005621 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005849 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007028 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.003189 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004016 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003655 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004797 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003517 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.199372 Printed all double excitations greater than 0.003166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0705 % Double Excitation Contribution (+/-): 0.1734 % / 0.7561 % ||T1||/||T2|| : 10.3240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.576560 | | 1 5 | 2 1 | 46 | | 0.257890 | | 5 1 | 1 2 | 15 | | 0.741568 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.020015 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.020015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019282 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5103559695 13.8874923694 2 0.7825911091 21.2953873499 3 0.8835252260 24.0419443827 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.518639073956024 @@ 6 2 -108.246403934303487 @@ 6 3 -108.145469817479650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8952 % Double Excitation Contribution : 5.1048 % ||T1||/||T2|| : 4.3115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.950469 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.113674 | | 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.045216 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.072829 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.055322 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.050675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.194828 Printed all double excitations greater than 0.045188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5206 % Double Excitation Contribution : 5.4794 % ||T1||/||T2|| : 4.1533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.965487 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.050263 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.078925 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.076754 | | 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.050728 | | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.059939 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.052579 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.058374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.194443 Printed all double excitations greater than 0.046816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4090 % Double Excitation Contribution : 4.5910 % ||T1||/||T2|| : 4.5587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.968924 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.048724 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.057209 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.048841 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.073169 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.047534 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.060544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195355 Printed all double excitations greater than 0.042853 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4557662445 12.4020303887 2 0.7719131141 21.0048243255 3 0.8742527144 23.7896265073 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.573228798945976 @@ 6 2 -108.257081929299048 @@ 6 3 -108.154742329067446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9046 % Double Excitation Contribution (+/-): 0.2138 % / 0.8816 % ||T1||/||T2|| : 9.5021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.961417 | | 6 1 | 2 2 | 10 | | -0.243172 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.021933 | | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.024352 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.039555 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.023376 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.021526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5115 % Double Excitation Contribution (+/-): 0.2058 % / 1.2827 % ||T1||/||T2|| : 8.1353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.973020 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.024653 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.038893 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.039334 | | 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.025082 | | 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.025235 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.034426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6084 % Double Excitation Contribution (+/-): 0.2761 % / 1.1155 % ||T1||/||T2|| : 8.4177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.975040 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.029773 | | 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.024706 | | 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.026336 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.028355 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.031614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023594 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5103559695 13.8874923694 2 0.7825911091 21.2953873499 3 0.8835252260 24.0419443827 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.518639073956024 @@ 7 2 -108.246403934303444 @@ 7 3 -108.145469817479650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8952 % Double Excitation Contribution : 5.1048 % ||T1||/||T2|| : 4.3115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.950469 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.072829 | | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.055322 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.113674 | | 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.045216 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.050675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.194828 Printed all double excitations greater than 0.045188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5206 % Double Excitation Contribution : 5.4794 % ||T1||/||T2|| : 4.1533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.965487 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.050728 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.076754 | | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.059939 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.078925 | | 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.050263 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.052579 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.058374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.194443 Printed all double excitations greater than 0.046816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4090 % Double Excitation Contribution : 4.5910 % ||T1||/||T2|| : 4.5587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.968924 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.048724 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.047534 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.060544 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.048841 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.057209 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.073169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195355 Printed all double excitations greater than 0.042853 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4557662445 12.4020303887 2 0.7719131141 21.0048243255 3 0.8742527144 23.7896265073 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.573228798945976 @@ 7 2 -108.257081929299005 @@ 7 3 -108.154742329067446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9046 % Double Excitation Contribution (+/-): 0.2138 % / 0.8816 % ||T1||/||T2|| : 9.5021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.961417 | | 7 1 | 2 2 | 10 | | -0.243172 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.021526 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.039555 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.021933 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.024352 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.023376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5115 % Double Excitation Contribution (+/-): 0.2058 % / 1.2827 % ||T1||/||T2|| : 8.1353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.973020 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.025082 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.039334 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.038893 | | 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.024653 | | 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.025235 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.034426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6084 % Double Excitation Contribution (+/-): 0.2761 % / 1.1155 % ||T1||/||T2|| : 8.4177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.975040 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.028355 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.031614 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.024706 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.029773 | | 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.026336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023594 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6140641724 16.7095361240 2 0.6237773141 16.9738441552 3 1.1240191140 30.5861159711 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.414930871064584 @@ 8 2 -108.405217729343406 @@ 8 3 -107.904975929408977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5912 % Double Excitation Contribution : 2.4088 % ||T1||/||T2|| : 6.3651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.676339 | | 7 2 | 1 1 | 7 | | 0.676339 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.010984 | | 5 3 1 2 | 5 6 2 1 | 19 12 | 646 | 0.006210 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.011812 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.007385 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.010698 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009409 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.017393 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009409 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.012732 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.009349 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008125 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010524 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010524 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.009349 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008125 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007870 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.010984 | | 6 2 2 3 | 4 2 1 1 | 32 15 | 830 | -0.006210 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.011812 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.017393 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009409 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.007385 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.010698 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009409 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.012732 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007870 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008295 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006500 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007465 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.006350 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006710 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019228 | | 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.008599 | | 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007283 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.006371 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.017558 | | 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.007905 | | 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.006426 | | 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.008399 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019228 | | 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.008599 | | 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007283 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010196 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.011567 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008484 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.017558 | | 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.006426 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.019704 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.008314 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.011010 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.011010 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007461 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.019704 | | 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.008314 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007461 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011251 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008295 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006500 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007465 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.006350 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006710 | | 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007283 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.017558 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.017558 | | 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.007905 | | 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.006426 | | 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.008399 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019228 | | 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.008599 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019228 | | 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.008599 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010196 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.011567 | | 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007283 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008484 | | 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.006371 | | 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.006426 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.011010 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007461 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.011010 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.019704 | | 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.008314 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.019704 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.008314 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007461 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011251 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.010984 | | 8 1 1 1 | 3 1 2 2 | 6 14 | 4682 | -0.006210 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.022566 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016345 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009409 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.006739 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.009053 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.017326 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.014597 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009650 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009409 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.012810 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.011812 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.010518 | | 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | 0.007282 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.013325 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.011511 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.012732 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.013489 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.006261 | | 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006674 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010888 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007720 | | 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | -0.006407 | | 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006432 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.010984 | | 7 2 2 2 | 7 5 1 1 | 13 31 | 5114 | -0.006210 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.014597 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009650 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009409 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.017326 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.011812 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.022566 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016345 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009409 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.006739 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.013325 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.010518 | | 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | -0.007282 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.011511 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.012732 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.013489 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.006261 | | 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006674 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010888 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007720 | | 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006432 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.012810 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.009053 | | 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | 0.006407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.197577 Printed all double excitations greater than 0.006208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6040 % Double Excitation Contribution : 3.3960 % ||T1||/||T2|| : 5.3335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.676861 | | 7 2 | 1 1 | 7 | | 0.676861 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.060663 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.060663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.196575 Printed all double excitations greater than 0.036857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7875 % Double Excitation Contribution : 6.2125 % ||T1||/||T2|| : 3.8854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.662908 | | 7 2 | 2 1 | 8 | | -0.662956 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.054202 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.050415 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.054198 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.050412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.193688 Printed all double excitations greater than 0.049850 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5785553622 15.7432922473 2 0.6096136656 16.5884316746 3 1.0673111941 29.0430149756 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.450439681245044 @@ 8 2 -108.419381377824422 @@ 8 3 -107.961683849287780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3735 % Double Excitation Contribution (+/-): 0.1172 % / 0.5093 % ||T1||/||T2|| : 12.5940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.675113 | | 7 2 | 1 1 | 7 | | 0.675113 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003953 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005135 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.003798 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006684 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004007 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.004324 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004839 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.004324 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003655 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004839 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004007 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004066 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003953 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007029 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.003798 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006684 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004016 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005135 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004066 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004167 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003168 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003673 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003309 | | 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003362 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009728 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004323 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.003964 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004134 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.003853 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.003427 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005451 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003915 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005299 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005692 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004276 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008666 | | 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003301 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004602 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.007569 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003304 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005149 | | 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003188 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.003898 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009484 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004043 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005582 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003649 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003517 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004931 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007949 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003780 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003316 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003676 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005194 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004167 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003168 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003673 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003309 | | 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003362 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008666 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.003853 | | 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003301 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.003427 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005451 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003915 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009728 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004323 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005299 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005692 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.003964 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004276 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004134 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.003898 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005582 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003316 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004602 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.007569 | | 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003188 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004931 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007949 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003780 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003649 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003517 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009484 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004043 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003676 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003304 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005149 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005194 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003301 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004177 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005621 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.003904 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.011876 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006091 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.004973 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.008159 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.007082 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004618 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004796 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006164 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.005852 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003168 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.005127 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.003440 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.006157 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005694 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006355 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004105 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.006772 | | 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.003294 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005355 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003978 | | 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | 0.003259 | | 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003246 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003301 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004177 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005621 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.003904 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007029 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.007082 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004618 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004016 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004796 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.004973 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.008159 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.005852 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.011876 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006091 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.006157 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003168 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.005127 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.003440 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005694 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006355 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004105 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.006772 | | 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.003294 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005355 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003978 | | 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003246 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006164 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003655 | | 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | 0.003259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.199372 Printed all double excitations greater than 0.003166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9917 % Double Excitation Contribution (+/-): 0.1449 % / 0.8634 % ||T1||/||T2|| : 9.9086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.680667 | | 7 2 | 1 1 | 7 | | -0.680666 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.030980 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.030980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.020082 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1736 % Double Excitation Contribution (+/-): 0.8191 % / 87.0073 % ||T1||/||T2|| : 0.3723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.309051 | | 8 1 | 1 2 | 4 | | -0.128734 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.617530 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.617540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.069781 Printed all double excitations greater than 0.187431 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster RSTAR energy : -109.0289950434359980 Iter. 1: Coupled cluster CC3 energy : -109.0405528973954858 Iter. 2: Coupled cluster CC3 energy : -109.0404584770695635 Iter. 3: Coupled cluster CC3 energy : -109.0407080104401700 Iter. 4: Coupled cluster CC3 energy : -109.0407106880194590 Iter. 5: Coupled cluster CC3 energy : -109.0407109037226547 Iter. 6: Coupled cluster CC3 energy : -109.0407111694971150 Iter. 7: Coupled cluster CC3 energy : -109.0407113055754280 Iter. 8: Coupled cluster CC3 energy : -109.0407113114465716 CC3 energy converged to within 0.10D-07 is -109.040711311447 Final 2-norm of the CC vector function: 6.59409087D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6956586573 Total RSTAR energy: -109.0289950434 Total CC3 energy: -109.0407113114 +--------------------------------------------+ ! 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: 6915 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= 0.823282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7162702203 19.4907041636 2 0.7706887907 20.9715087901 3 0.8207227137 22.3330010914 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.324441091116483 @@ 1 2 -108.270022520744561 @@ 1 3 -108.219988597782461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2877 % Double Excitation Contribution : 6.7123 % ||T1||/||T2|| : 3.7280 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 | 14 | | 0.941917 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.064057 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.090488 | | 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.056450 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.090488 | | 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.056450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.193171 Printed all double excitations greater than 0.051816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4992 % Double Excitation Contribution : 5.5008 % ||T1||/||T2|| : 4.1448 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 | 15 | | 0.510174 | | 2 2 | 1 1 | 27 | | -0.243683 | | 3 3 | 1 1 | 34 | | -0.243683 | | 5 5 | 1 1 | 41 | | 0.731258 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.062078 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.067711 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.047119 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.052325 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.052325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.194421 Printed all double excitations greater than 0.046908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6418 % Double Excitation Contribution : 8.3582 % ||T1||/||T2|| : 3.3112 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 | 15 | | 0.758770 | | 5 5 | 1 1 | 41 | | -0.569613 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | -0.060225 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.087319 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.087319 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.089258 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.089258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.191459 Printed all double excitations greater than 0.057821 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= 0.820723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.716267 19.490620 2 0.770689 20.971508 3 0.820720 22.332915 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.219991773643144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2877 % Double Excitation Contribution : 6.7123 % ||T1||/||T2|| : 3.7280 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 | 14 | | 0.941916 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.064057 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.090488 | | 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.056450 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.090488 | | 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.056450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.193171 Printed all double excitations greater than 0.051816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4992 % Double Excitation Contribution : 5.5008 % ||T1||/||T2|| : 4.1448 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 | 15 | | 0.510165 | | 2 2 | 1 1 | 27 | | -0.243683 | | 3 3 | 1 1 | 34 | | -0.243683 | | 5 5 | 1 1 | 41 | | 0.731260 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.062079 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.067710 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.047119 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.052326 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.052326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.194421 Printed all double excitations greater than 0.046908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6418 % Double Excitation Contribution : 8.3582 % ||T1||/||T2|| : 3.3112 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 | 15 | | 0.758778 | | 5 5 | 1 1 | 41 | | -0.569603 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | -0.060225 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.087318 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.087318 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.089258 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.089258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.191459 Printed all double excitations greater than 0.057821 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= 0.770689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.716289 19.491203 2 0.770715 20.972211 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.269996722287544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3146 % Double Excitation Contribution : 6.6854 % ||T1||/||T2|| : 3.7360 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 | 14 | | 0.942054 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063819 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.090247 | | 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.056389 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.090247 | | 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.056389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.193199 Printed all double excitations greater than 0.051712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5150 % Double Excitation Contribution : 5.4850 % ||T1||/||T2|| : 4.1511 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 | 15 | | 0.510151 | | 2 2 | 1 1 | 27 | | -0.243640 | | 3 3 | 1 1 | 34 | | -0.243640 | | 5 5 | 1 1 | 41 | | 0.731351 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.061947 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.067589 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.047027 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.052184 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.052184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.194438 Printed all double excitations greater than 0.046840 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.716289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.716306 19.491666 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.324405734326277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3433 % Double Excitation Contribution : 6.6567 % ||T1||/||T2|| : 3.7447 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 | 14 | | 0.942208 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063582 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.089983 | | 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.056321 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.089983 | | 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.056321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.193229 Printed all double excitations greater than 0.051601 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 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= 0.819961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6508999510 17.7118886483 2 0.7236966444 19.6927874423 3 0.8176922219 22.2505372151 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.389811360467576 @@ 1 2 -108.317014667044560 @@ 1 3 -108.223019089564104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6534 % Double Excitation Contribution (+/-): 0.3642 % / 0.9824 % ||T1||/||T2|| : 8.5592 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 | 14 | | 0.900132 | | 5 5 | 1 1 | 41 | | 0.339223 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.035434 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.035434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.198649 Printed all double excitations greater than 0.023209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4162 % Double Excitation Contribution (+/-): 0.2888 % / 1.2950 % ||T1||/||T2|| : 7.8829 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 | 14 | | -0.339128 | | 1 1 | 2 2 | 15 | | 0.636034 | | 5 5 | 1 1 | 41 | | 0.674913 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.025776 | | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.029502 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.025326 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.025326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2088 % Double Excitation Contribution (+/-): 0.6168 % / 2.1745 % ||T1||/||T2|| : 5.9014 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 | 15 | | 0.732218 | | 5 5 | 1 1 | 41 | | -0.603442 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.041316 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.048459 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.048459 | | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.042068 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.042068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.197189 Printed all double excitations greater than 0.033414 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= 0.817692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.650897 17.711814 2 0.723693 19.692677 3 0.817682 22.250272 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.223028841485885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6533 % Double Excitation Contribution (+/-): 0.3642 % / 0.9825 % ||T1||/||T2|| : 8.5591 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 | 14 | | 0.900144 | | 5 5 | 1 1 | 41 | | 0.339199 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.035435 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.035435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.198649 Printed all double excitations greater than 0.023209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4162 % Double Excitation Contribution (+/-): 0.2888 % / 1.2950 % ||T1||/||T2|| : 7.8829 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 | 14 | | -0.339105 | | 1 1 | 2 2 | 15 | | 0.636025 | | 5 5 | 1 1 | 41 | | 0.674933 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.025776 | | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.029503 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.025325 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.025325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2088 % Double Excitation Contribution (+/-): 0.6168 % / 2.1745 % ||T1||/||T2|| : 5.9014 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 | 15 | | 0.732232 | | 5 5 | 1 1 | 41 | | -0.603429 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.041316 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.048458 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.048458 | | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.042068 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.042068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.197189 Printed all double excitations greater than 0.033414 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= 0.723693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.650930 17.712712 2 0.723701 19.692898 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.317010612088197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6609 % Double Excitation Contribution (+/-): 0.3618 % / 0.9773 % ||T1||/||T2|| : 8.5834 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 | 14 | | 0.900277 | | 5 5 | 1 1 | 41 | | 0.339029 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.035303 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.035303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198656 Printed all double excitations greater than 0.023144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4265 % Double Excitation Contribution (+/-): 0.2868 % / 1.2867 % ||T1||/||T2|| : 7.9089 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 | 14 | | -0.339139 | | 1 1 | 2 2 | 15 | | 0.635988 | | 5 5 | 1 1 | 41 | | 0.675028 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.025661 | | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.029336 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.025196 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.025196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198420 Printed all double excitations greater than 0.025088 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.650930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.650959 17.713496 Converged root to diff. -0.000029 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.389752295519486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6667 % Double Excitation Contribution (+/-): 0.3601 % / 0.9732 % ||T1||/||T2|| : 8.6024 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 | 14 | | 0.900346 | | 5 5 | 1 1 | 41 | | 0.338952 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.035200 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.035200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198662 Printed all double excitations greater than 0.023094 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 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= 0.827560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5885686928 16.0157688346 2 0.7414546729 20.1760079772 3 0.8222732707 22.3751938947 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.452142618616065 @@ 2 2 -108.299256638595665 @@ 2 3 -108.218438040741873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5957 % Double Excitation Contribution : 8.4043 % ||T1||/||T2|| : 3.3013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.938110 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.162145 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.069879 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.104216 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.060963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.191411 Printed all double excitations greater than 0.057980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6150 % Double Excitation Contribution : 6.3850 % ||T1||/||T2|| : 3.8290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.962156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.090503 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.082477 | | 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.052699 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.085714 | | 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.053219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.193510 Printed all double excitations greater than 0.050537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0821 % Double Excitation Contribution : 4.9179 % ||T1||/||T2|| : 4.3971 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 | 15 | | 0.970860 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.080379 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.058627 | | 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.046316 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054513 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.053480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195020 Printed all double excitations greater than 0.044352 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= 0.822273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588574 16.015910 2 0.741456 20.176050 3 0.822279 22.375346 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.218432448393330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5982 % Double Excitation Contribution : 8.4018 % ||T1||/||T2|| : 3.3018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.938124 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.162117 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.069876 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.104186 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.060959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.191414 Printed all double excitations greater than 0.057972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6173 % Double Excitation Contribution : 6.3827 % ||T1||/||T2|| : 3.8298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.962169 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.090482 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.082465 | | 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.052694 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.085699 | | 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.053214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.193512 Printed all double excitations greater than 0.050528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0822 % Double Excitation Contribution : 4.9178 % ||T1||/||T2|| : 4.3971 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 | 15 | | 0.970859 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.080378 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.058627 | | 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.046316 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054512 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.053479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195020 Printed all double excitations greater than 0.044352 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= 0.741456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588642 16.017752 2 0.741474 20.176533 Converged root to diff. -0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.299237354474883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6471 % Double Excitation Contribution : 8.3529 % ||T1||/||T2|| : 3.3124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.938398 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.161471 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.069753 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.103710 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.060719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.191465 Printed all double excitations greater than 0.057803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6549 % Double Excitation Contribution : 6.3451 % ||T1||/||T2|| : 3.8419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.962366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.090075 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.082168 | | 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.052611 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.085364 | | 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.053121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.193551 Printed all double excitations greater than 0.050379 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.588642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588767 16.021172 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.588767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588767 16.021170 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.451944121496766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7324 % Double Excitation Contribution : 8.2676 % ||T1||/||T2|| : 3.3310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.938876 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.160338 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.069516 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.102918 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.060260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.191554 Printed all double excitations greater than 0.057507 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 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= 0.812740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4948574355 13.4657558052 2 0.7230839703 19.6761157316 3 0.8083300803 21.9957803837 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.545853875994709 @@ 2 2 -108.317627341158172 @@ 2 3 -108.232381231140891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5133 % Double Excitation Contribution (+/-): 0.2407 % / 1.2461 % ||T1||/||T2|| : 8.1401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.958762 | | 6 5 | 2 1 | 32 | | -0.243295 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.027889 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.027204 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.051294 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.029129 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.032320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2731 % Double Excitation Contribution (+/-): 0.3545 % / 1.3725 % ||T1||/||T2|| : 7.5437 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 | 15 | | 0.201699 | | 2 1 | 1 2 | 8 | | 0.961428 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.026780 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.042140 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.041331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198266 Printed all double excitations greater than 0.026282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4335 % Double Excitation Contribution (+/-): 0.3366 % / 1.2299 % ||T1||/||T2|| : 7.9270 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 | 15 | | 0.962863 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.027381 | | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.029507 | | 2 5 1 5 | 6 4 2 1 | 13 44 | (-) 1647 | -0.025747 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.032655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025032 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= 0.808330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494853 13.465646 2 0.723076 19.675888 3 0.808329 21.995740 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 -108.232382724541608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5133 % Double Excitation Contribution (+/-): 0.2407 % / 1.2461 % ||T1||/||T2|| : 8.1401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.958762 | | 6 5 | 2 1 | 32 | | -0.243295 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.027889 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.027204 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.051294 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.029129 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.032320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2731 % Double Excitation Contribution (+/-): 0.3545 % / 1.3725 % ||T1||/||T2|| : 7.5436 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 | 15 | | 0.201676 | | 2 1 | 1 2 | 8 | | 0.961433 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.026780 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.042140 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.041332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198266 Printed all double excitations greater than 0.026282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4335 % Double Excitation Contribution (+/-): 0.3366 % / 1.2299 % ||T1||/||T2|| : 7.9270 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 | 15 | | 0.962866 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.027381 | | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.029507 | | 2 5 1 5 | 6 4 2 1 | 13 44 | (-) 1647 | -0.025746 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.032655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025032 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= 0.723076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494905 13.467048 2 0.723087 19.676195 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.317624434438599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5207 % Double Excitation Contribution (+/-): 0.2395 % / 1.2398 % ||T1||/||T2|| : 8.1609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.958817 | | 6 5 | 2 1 | 32 | | -0.243223 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.027786 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.027079 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.051089 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.029075 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.032181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2830 % Double Excitation Contribution (+/-): 0.3522 % / 1.3648 % ||T1||/||T2|| : 7.5658 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 | 15 | | 0.201599 | | 2 1 | 1 2 | 8 | | 0.961514 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.026647 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.041991 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.041180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198276 Printed all double excitations greater than 0.026207 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.494905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495032 13.470518 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.495032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495033 13.470521 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.545678776321651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5386 % Double Excitation Contribution (+/-): 0.2370 % / 1.2244 % ||T1||/||T2|| : 8.2113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.958949 | | 6 5 | 2 1 | 32 | | -0.243039 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.027545 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.026814 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.050572 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028924 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024178 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 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= 0.827560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5885686928 16.0157688346 2 0.7414546729 20.1760079772 3 0.8222732707 22.3751938947 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.452142618616065 @@ 3 2 -108.299256638595665 @@ 3 3 -108.218438040741887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5957 % Double Excitation Contribution : 8.4043 % ||T1||/||T2|| : 3.3013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.938110 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.104216 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.162145 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.069879 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.060963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.191411 Printed all double excitations greater than 0.057980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6150 % Double Excitation Contribution : 6.3850 % ||T1||/||T2|| : 3.8290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.962156 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.090503 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.085714 | | 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.053219 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.082477 | | 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.052699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.193510 Printed all double excitations greater than 0.050537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0821 % Double Excitation Contribution : 4.9179 % ||T1||/||T2|| : 4.3971 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 | 18 | | 0.970860 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.080379 | | 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.046316 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.058627 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054513 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.053480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195020 Printed all double excitations greater than 0.044352 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= 0.822273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588574 16.015910 2 0.741456 20.176050 3 0.822279 22.375346 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.218432448393330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5982 % Double Excitation Contribution : 8.4018 % ||T1||/||T2|| : 3.3018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.938124 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.104186 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.162117 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.069876 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.060959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.191414 Printed all double excitations greater than 0.057972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6173 % Double Excitation Contribution : 6.3827 % ||T1||/||T2|| : 3.8298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.962169 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.090482 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.085699 | | 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.053214 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.082465 | | 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.052694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.193512 Printed all double excitations greater than 0.050528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0822 % Double Excitation Contribution : 4.9178 % ||T1||/||T2|| : 4.3971 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 | 18 | | 0.970859 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.080378 | | 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.046316 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.058627 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054512 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.053479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195020 Printed all double excitations greater than 0.044352 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= 0.741456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588642 16.017752 2 0.741474 20.176533 Converged root to diff. -0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.299237354474883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6471 % Double Excitation Contribution : 8.3529 % ||T1||/||T2|| : 3.3124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.938398 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.103710 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.161471 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.069753 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.060719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.191465 Printed all double excitations greater than 0.057803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6549 % Double Excitation Contribution : 6.3451 % ||T1||/||T2|| : 3.8419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.962366 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.090075 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.085364 | | 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.053121 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.082168 | | 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.052611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.193551 Printed all double excitations greater than 0.050379 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.588642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588767 16.021172 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.588767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588767 16.021170 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.451944121496751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7324 % Double Excitation Contribution : 8.2676 % ||T1||/||T2|| : 3.3310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.938876 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.102918 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.160338 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.069516 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.060260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.191554 Printed all double excitations greater than 0.057507 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 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= 0.812740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4948574355 13.4657558052 2 0.7230839703 19.6761157316 3 0.8083300803 21.9957803837 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.545853875994709 @@ 3 2 -108.317627341158172 @@ 3 3 -108.232381231140891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5133 % Double Excitation Contribution (+/-): 0.2407 % / 1.2461 % ||T1||/||T2|| : 8.1401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.958762 | | 7 5 | 2 1 | 32 | | -0.243295 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.051294 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.029129 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.027889 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.032320 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.027204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2731 % Double Excitation Contribution (+/-): 0.3545 % / 1.3725 % ||T1||/||T2|| : 7.5437 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 | 18 | | 0.201699 | | 3 1 | 1 2 | 8 | | 0.961428 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.026780 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.041331 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.042140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198266 Printed all double excitations greater than 0.026282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4335 % Double Excitation Contribution (+/-): 0.3366 % / 1.2299 % ||T1||/||T2|| : 7.9270 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 | 18 | | 0.962863 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.027381 | | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.029507 | | 1 5 3 5 | 3 4 1 1 | 20 44 | (-) 1654 | -0.025747 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.032655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025032 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= 0.808330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494853 13.465646 2 0.723076 19.675888 3 0.808329 21.995740 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 -108.232382724541623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5133 % Double Excitation Contribution (+/-): 0.2407 % / 1.2461 % ||T1||/||T2|| : 8.1401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.958762 | | 7 5 | 2 1 | 32 | | -0.243295 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.051294 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.029129 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.027889 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.032320 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.027204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2731 % Double Excitation Contribution (+/-): 0.3545 % / 1.3725 % ||T1||/||T2|| : 7.5436 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 | 18 | | 0.201676 | | 3 1 | 1 2 | 8 | | 0.961433 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.026780 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.041332 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.042140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198266 Printed all double excitations greater than 0.026282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4335 % Double Excitation Contribution (+/-): 0.3366 % / 1.2299 % ||T1||/||T2|| : 7.9270 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 | 18 | | 0.962866 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.027381 | | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.029507 | | 1 5 3 5 | 3 4 1 1 | 20 44 | (-) 1654 | -0.025746 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.032655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025032 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= 0.723076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494905 13.467048 2 0.723087 19.676195 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.317624434438599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5207 % Double Excitation Contribution (+/-): 0.2395 % / 1.2398 % ||T1||/||T2|| : 8.1609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.958817 | | 7 5 | 2 1 | 32 | | -0.243223 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.051089 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.029075 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.027786 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.032181 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.027079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2830 % Double Excitation Contribution (+/-): 0.3522 % / 1.3648 % ||T1||/||T2|| : 7.5658 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 | 18 | | 0.201599 | | 3 1 | 1 2 | 8 | | 0.961514 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.026647 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.041180 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.041991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198276 Printed all double excitations greater than 0.026207 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.494905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495032 13.470518 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.495032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495033 13.470521 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.545678776321651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5386 % Double Excitation Contribution (+/-): 0.2370 % / 1.2244 % ||T1||/||T2|| : 8.2113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.958949 | | 7 5 | 2 1 | 32 | | -0.243039 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.050572 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028924 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.027545 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031870 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.026814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024178 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 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= 1.063395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8649829672 23.5373838553 2 0.8683618696 23.6293284667 3 0.9655624235 26.2742900841 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.175728344255020 @@ 4 2 -108.172349441856966 @@ 4 3 -108.075148887962072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2232 % Double Excitation Contribution : 4.7768 % ||T1||/||T2|| : 4.4648 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 | 14 | | 0.688969 | | 3 2 | 1 1 | 7 | | 0.688969 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.048981 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047187 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047187 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.048981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195165 Printed all double excitations greater than 0.043712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2179 % Double Excitation Contribution : 4.7821 % ||T1||/||T2|| : 4.4622 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 | 14 | | -0.688957 | | 3 2 | 1 1 | 7 | | 0.688957 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.011764 | | 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.011764 | | 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | -0.017857 | | 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.015539 | | 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | -0.012578 | | 1 2 3 1 | 4 1 1 1 | 21 1 | 21 | -0.009924 | | 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.017857 | | 1 2 3 1 | 12 1 1 1 | 29 1 | 29 | -0.009924 | | 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.012578 | | 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.023379 | | 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.016061 | | 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.039924 | | 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.019950 | | 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.017857 | | 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.012578 | | 3 1 1 2 | 1 2 1 1 | 1 16 | 571 | 0.009924 | | 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.015539 | | 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.017857 | | 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.012578 | | 3 1 1 2 | 1 10 1 1 | 1 24 | 875 | -0.009924 | | 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.016963 | | 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | -0.016963 | | 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | -0.016963 | | 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.016963 | | 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.037375 | | 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | -0.011550 | | 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.023379 | | 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.039924 | | 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | 0.016061 | | 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | 0.019950 | | 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.037375 | | 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.011550 | | 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.010986 | | 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | -0.010950 | | 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.009344 | | 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | -0.010986 | | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043452 | | 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.010910 | | 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.010986 | | 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | 0.010950 | | 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.010230 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.043452 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.033373 | | 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | -0.029128 | | 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | -0.010950 | | 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.014346 | | 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.012000 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.034649 | | 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | -0.015919 | | 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.013423 | | 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010541 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.033373 | | 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.029128 | | 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | -0.010950 | | 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.010230 | | 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.009344 | | 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | -0.014346 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.034649 | | 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | 0.015919 | | 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | 0.013423 | | 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | -0.010541 | | 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | 0.010910 | | 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010986 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.043452 | | 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | 0.012000 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.043452 | | 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.010541 | | 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.010541 | | 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.012996 | | 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | -0.012467 | | 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.011568 | | 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | 0.009437 | | 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.040309 | | 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | 0.021282 | | 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | 0.012996 | | 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | 0.012467 | | 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | -0.008979 | | 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | 0.010895 | | 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | 0.008812 | | 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | -0.008979 | | 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.011568 | | 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | -0.009437 | | 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.040309 | | 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.021282 | | 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010895 | | 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | -0.008812 | | 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.008979 | | 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | 0.008979 | | 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.013980 | | 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.013980 | | 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.022329 | | 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.016143 | | 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.013569 | | 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | -0.010693 | | 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | -0.010027 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.025805 | | 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.016143 | | 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.011328 | | 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | -0.008948 | | 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | 0.013569 | | 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | 0.011328 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.025805 | | 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.016143 | | 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | 0.010693 | | 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.010027 | | 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.022329 | | 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.016143 | | 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.008948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.195159 Printed all double excitations greater than 0.008747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7652 % Double Excitation Contribution : 98.2348 % ||T1||/||T2|| : 0.1340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | -0.123966 | | 8 5 | 1 1 | 21 | | 0.044650 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.518180 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.767136 | | 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | -0.199981 | | 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | -0.199981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.026572 Printed all double excitations greater than 0.198227 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= 0.965562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.865156 23.542080 2 0.868536 23.634073 3 0.968164 26.345077 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= 0.968164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.865152 23.541989 2 0.868533 23.633981 3 0.968097 26.343257 Converged root to diff. 0.000067 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.072614385370372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2537 % Double Excitation Contribution : 4.7463 % ||T1||/||T2|| : 4.4798 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 | 14 | | 0.689078 | | 3 2 | 1 1 | 7 | | 0.689078 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.048805 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047014 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047014 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.048805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195196 Printed all double excitations greater than 0.043572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2515 % Double Excitation Contribution : 4.7485 % ||T1||/||T2|| : 4.4788 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 | 14 | | -0.689078 | | 3 2 | 1 1 | 7 | | 0.689078 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.011763 | | 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.011763 | | 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | -0.017836 | | 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.015480 | | 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | -0.012564 | | 1 2 3 1 | 4 1 1 1 | 21 1 | 21 | -0.009925 | | 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.017836 | | 1 2 3 1 | 12 1 1 1 | 29 1 | 29 | -0.009925 | | 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.012564 | | 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.023341 | | 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.016047 | | 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.039601 | | 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.019847 | | 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.017836 | | 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.012564 | | 3 1 1 2 | 1 2 1 1 | 1 16 | 571 | 0.009925 | | 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.015480 | | 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.017836 | | 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.012564 | | 3 1 1 2 | 1 10 1 1 | 1 24 | 875 | -0.009925 | | 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.016934 | | 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | -0.016934 | | 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | -0.016934 | | 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.016934 | | 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.037136 | | 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | -0.011510 | | 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.023341 | | 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.039601 | | 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | 0.016047 | | 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | 0.019847 | | 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.037136 | | 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.011510 | | 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.010974 | | 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | -0.010926 | | 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.009336 | | 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | -0.010974 | | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043284 | | 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.010912 | | 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.010974 | | 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | 0.010926 | | 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.010229 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.043284 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.033221 | | 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | -0.028987 | | 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | -0.010926 | | 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.014341 | | 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.011991 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.034505 | | 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | -0.015887 | | 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.013402 | | 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010524 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.033221 | | 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.028987 | | 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | -0.010926 | | 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.010229 | | 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.009336 | | 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | -0.014341 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.034505 | | 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | 0.015887 | | 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | 0.013402 | | 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | -0.010524 | | 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | 0.010912 | | 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010974 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.043284 | | 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | 0.011991 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.043284 | | 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.010524 | | 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.010524 | | 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.012946 | | 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | -0.012436 | | 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.011558 | | 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | 0.009430 | | 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.039978 | | 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | 0.021170 | | 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | 0.012946 | | 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | 0.012436 | | 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | -0.008971 | | 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | 0.010886 | | 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | 0.008801 | | 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | -0.008971 | | 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.011558 | | 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | -0.009430 | | 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.039978 | | 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.021170 | | 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010886 | | 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | -0.008801 | | 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.008971 | | 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | 0.008971 | | 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.013978 | | 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.013978 | | 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.022281 | | 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.016131 | | 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.013487 | | 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | -0.010662 | | 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | -0.009987 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.025737 | | 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.016131 | | 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.011293 | | 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | -0.008941 | | 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | 0.013487 | | 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | 0.011293 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.025737 | | 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.016131 | | 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | 0.010662 | | 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.009987 | | 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.022281 | | 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.016131 | | 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.008941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.195194 Printed all double excitations greater than 0.008716 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8047 % Double Excitation Contribution : 98.1953 % ||T1||/||T2|| : 0.1356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | -0.125425 | | 8 5 | 1 1 | 21 | | 0.044987 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.519718 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.765487 | | 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | -0.200216 | | 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | -0.200216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.026868 Printed all double excitations greater than 0.198187 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= 0.868533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.865320 23.546549 2 0.868702 23.638575 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= 0.868702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.865320 23.546544 2 0.868701 23.638570 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.172009830755968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2819 % Double Excitation Contribution : 4.7181 % ||T1||/||T2|| : 4.4939 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 | 14 | | 0.689179 | | 3 2 | 1 1 | 7 | | 0.689179 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.048645 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.046856 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.046856 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.048645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195225 Printed all double excitations greater than 0.043442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2825 % Double Excitation Contribution : 4.7175 % ||T1||/||T2|| : 4.4942 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 | 14 | | -0.689189 | | 3 2 | 1 1 | 7 | | 0.689189 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.011762 | | 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.011762 | | 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | -0.017816 | | 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.015423 | | 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | -0.012550 | | 1 2 3 1 | 4 1 1 1 | 21 1 | 21 | -0.009925 | | 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.017816 | | 1 2 3 1 | 12 1 1 1 | 29 1 | 29 | -0.009925 | | 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.012550 | | 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.023304 | | 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.016033 | | 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.039320 | | 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.019756 | | 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.017816 | | 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.012550 | | 3 1 1 2 | 1 2 1 1 | 1 16 | 571 | 0.009925 | | 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.015423 | | 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.017816 | | 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.012550 | | 3 1 1 2 | 1 10 1 1 | 1 24 | 875 | -0.009925 | | 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.016908 | | 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | -0.016908 | | 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | -0.016908 | | 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.016908 | | 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.036918 | | 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | -0.011473 | | 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.023304 | | 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.039320 | | 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | 0.016033 | | 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | 0.019756 | | 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.036918 | | 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.011473 | | 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.010963 | | 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | -0.010905 | | 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.009330 | | 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | -0.010963 | | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043129 | | 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.010911 | | 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.010963 | | 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | 0.010905 | | 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.010228 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.043129 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.033079 | | 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | -0.028855 | | 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | -0.010905 | | 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.014335 | | 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.011981 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.034371 | | 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | -0.015859 | | 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.013382 | | 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010510 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.033079 | | 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.028855 | | 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | -0.010905 | | 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.010228 | | 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.009330 | | 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | -0.014335 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.034371 | | 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | 0.015859 | | 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | 0.013382 | | 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | -0.010510 | | 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | 0.010911 | | 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010963 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.043129 | | 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | 0.011981 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.043129 | | 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.010510 | | 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.010510 | | 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.012893 | | 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | -0.012408 | | 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.011548 | | 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | 0.009423 | | 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.039671 | | 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | 0.021064 | | 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | 0.012893 | | 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | 0.012408 | | 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | -0.008966 | | 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | 0.010877 | | 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | 0.008792 | | 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | -0.008966 | | 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.011548 | | 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | -0.009423 | | 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.039671 | | 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.021064 | | 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010877 | | 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | -0.008792 | | 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.008966 | | 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | 0.008966 | | 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.013978 | | 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.013978 | | 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.022229 | | 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.016118 | | 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.013410 | | 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | -0.010637 | | 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | -0.009948 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.025665 | | 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.016118 | | 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | -0.011253 | | 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | -0.008932 | | 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | 0.013410 | | 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | 0.011253 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.025665 | | 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.016118 | | 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | 0.010637 | | 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.009948 | | 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.022229 | | 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.016118 | | 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.008932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.195226 Printed all double excitations greater than 0.008688 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.865320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.865324 23.546656 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.175387592749786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2819 % Double Excitation Contribution : 4.7181 % ||T1||/||T2|| : 4.4939 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 | 14 | | 0.689179 | | 3 2 | 1 1 | 7 | | 0.689179 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.048645 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.046856 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.046856 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.048645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195225 Printed all double excitations greater than 0.043442 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 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= 1.044119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8517459409 23.1771860470 2 0.8697539853 23.6672098623 3 0.9427720476 25.6541324103 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.188965370552040 @@ 4 2 -108.170957326139003 @@ 4 3 -108.097939263822397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6720 % Double Excitation Contribution (+/-): 0.2435 % / 1.0845 % ||T1||/||T2|| : 8.6199 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 | 14 | | 0.700824 | | 3 2 | 1 1 | 7 | | 0.700824 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005610 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005610 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007306 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006765 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004891 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005198 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009090 | | 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.004996 | | 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006362 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005635 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011002 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007832 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.018024 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.009306 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005198 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009090 | | 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006362 | | 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.004996 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006765 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.004891 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007306 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.008743 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009562 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.008743 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.013333 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.019065 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005608 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.005250 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005635 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.011002 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.018024 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007832 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.009306 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.013333 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.019065 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005250 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005608 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005062 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004876 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005663 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006136 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.019981 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004920 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005663 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005689 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.004787 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018641 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.009019 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.017604 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012413 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014757 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005546 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005751 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.007388 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007480 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005913 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.012142 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.017739 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006083 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.008364 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006729 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005289 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.009019 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.017604 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012413 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014757 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005546 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005689 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.004787 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005062 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005751 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.007388 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.012142 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.017739 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006083 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.008364 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006729 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005289 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004920 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005663 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004876 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005663 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006136 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018641 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005913 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.019981 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007480 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.007303 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006296 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.005782 | | 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004652 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.019119 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.010154 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.007303 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.006296 | | 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005209 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005782 | | 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004652 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019119 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.010154 | | 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005209 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006776 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006776 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.007722 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.008737 | | 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005281 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.007640 | | 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.007030 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005423 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.013970 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.008289 | | 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.004849 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.007640 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.007722 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.013970 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008289 | | 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.007030 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005423 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.008737 | | 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005281 | | 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | 0.004849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.004610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5172 % Double Excitation Contribution (+/-): 0.2589 % / 1.2238 % ||T1||/||T2|| : 8.1512 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 | 14 | | -0.700813 | | 3 2 | 1 1 | 7 | | 0.700813 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008432 | | 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.004879 | | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005886 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005886 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007553 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.007123 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005129 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007553 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006421 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.012017 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008171 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.019481 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.009972 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007553 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.007123 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.005129 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007553 | | 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.005040 | | 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.010744 | | 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | 0.005507 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.005040 | | 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | 0.005507 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.005040 | | 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.006237 | | 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.005040 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.014989 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.020030 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.005885 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.005200 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006421 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.012017 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.019481 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.008171 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.009972 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.014989 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.020030 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005200 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005885 | | 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005638 | | 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.005608 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005451 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004989 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005638 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006243 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.022733 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005587 | | 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005638 | | 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.005608 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005783 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.004909 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.020438 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008871 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.017833 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012156 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014706 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005608 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005676 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.007322 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008632 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005691 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.011964 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.017797 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005983 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.008335 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006838 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005372 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.008871 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.017833 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.012156 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.014706 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.005608 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.005783 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.004909 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005451 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.005676 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007322 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.011964 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.017797 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.005983 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.008335 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.006838 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005372 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.005587 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.004989 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005638 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006243 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.020438 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.005691 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.022733 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.008632 | | 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005372 | | 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005372 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.005003 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.007447 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006593 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.005575 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.019522 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.010561 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | -0.007447 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.006593 | | 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.005340 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005575 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019522 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.010561 | | 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005340 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007018 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007018 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.009040 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.008068 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.008308 | | 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005419 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.007158 | | 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.005421 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005565 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.015863 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.010670 | | 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.005641 | | 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.008068 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.007158 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.009040 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.015863 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.010670 | | 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.005421 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005565 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.008308 | | 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.005419 | | 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.198512 Printed all double excitations greater than 0.004871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0475 % Double Excitation Contribution (+/-): 0.8024 % / 99.1501 % ||T1||/||T2|| : 0.0218 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 | 14 | | -0.015386 | | 3 2 | 1 1 | 7 | | 0.015386 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.515629 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.768774 | | 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | -0.209419 | | 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | -0.209419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.004358 Printed all double excitations greater than 0.199953 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= 0.942772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.851905 23.181512 2 0.869931 23.672033 3 0.945521 25.728937 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= 0.945521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.851905 23.181502 2 0.869931 23.672024 3 0.945449 25.726973 Converged root to diff. 0.000072 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.095262409712745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6816 % Double Excitation Contribution (+/-): 0.2417 % / 1.0767 % ||T1||/||T2|| : 8.6516 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 | 14 | | 0.700857 | | 3 2 | 1 1 | 7 | | 0.700857 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005613 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005613 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007298 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006719 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004866 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005192 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009077 | | 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.004996 | | 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006351 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005620 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010978 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007822 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017895 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.009267 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005192 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009077 | | 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006351 | | 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.004996 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006719 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.004866 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007298 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.008718 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009533 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.008718 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.013231 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.018957 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005588 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.005215 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005620 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010978 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017895 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007822 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.009267 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.013231 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.018957 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005215 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005588 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005056 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004858 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005655 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006133 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.019884 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004918 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005665 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005690 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.004783 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018553 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008973 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.017521 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012339 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014686 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005534 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005749 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.007386 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007478 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005910 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.012075 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.017667 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006057 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.008345 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006718 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005279 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.008973 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.017521 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012339 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014686 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005534 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005690 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.004783 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005056 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005749 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.007386 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.012075 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.017667 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006057 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.008345 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006718 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005279 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004918 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005665 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004858 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005655 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006133 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018553 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005910 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.019884 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007478 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.007276 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006284 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.005772 | | 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004645 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018987 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.010113 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.007276 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.006284 | | 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005204 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005772 | | 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004645 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018987 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.010113 | | 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005204 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006778 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006778 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.007695 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.008708 | | 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005276 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.007596 | | 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.006990 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005405 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.013937 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.008284 | | 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.004845 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.007596 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.007695 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.013937 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008284 | | 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.006990 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005405 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.008708 | | 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005276 | | 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | 0.004845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.004593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5287 % Double Excitation Contribution (+/-): 0.2569 % / 1.2144 % ||T1||/||T2|| : 8.1833 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 | 14 | | -0.700853 | | 3 2 | 1 1 | 7 | | 0.700853 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008433 | | 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.004859 | | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005890 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005890 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007545 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.007071 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005102 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007545 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006405 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011992 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008160 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.019340 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.009928 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007545 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.007071 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.005102 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007545 | | 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.005029 | | 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.010682 | | 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | 0.005477 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.005029 | | 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | 0.005477 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.005029 | | 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.006227 | | 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.005029 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.014887 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.019908 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.005863 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.005164 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006405 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.011992 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.019340 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.008160 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.009928 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.014887 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.019908 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005164 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005863 | | 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005630 | | 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.005593 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005447 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004974 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005630 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006241 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.022633 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005588 | | 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005630 | | 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.005593 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005783 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.004903 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.020346 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008821 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.017743 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012075 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014627 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005593 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005675 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.007319 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008627 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005685 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.011888 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.017716 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005959 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.008317 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006826 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005363 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.008821 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.017743 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.012075 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.014627 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.005593 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.005783 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.004903 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005447 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.005675 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007319 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.011888 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.017716 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.005959 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.008317 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.006826 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005363 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.005588 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.004974 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005630 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006241 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.020346 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.005685 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.022633 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.008627 | | 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005363 | | 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005363 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.007411 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006577 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.005560 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.019362 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.010507 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | -0.007411 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.006577 | | 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.005333 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005560 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019362 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.010507 | | 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005333 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007017 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007017 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.009013 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.008048 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.008293 | | 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005419 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.007114 | | 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.005388 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005547 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.015822 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.010659 | | 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.005635 | | 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.008048 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.007114 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.009013 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.015822 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.010659 | | 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.005388 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005547 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.008293 | | 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.005419 | | 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.198523 Printed all double excitations greater than 0.004852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0430 % Double Excitation Contribution (+/-): 0.8025 % / 99.1545 % ||T1||/||T2|| : 0.0207 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 | 14 | | -0.014635 | | 3 2 | 1 1 | 7 | | 0.014635 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.517357 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.767271 | | 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | -0.209643 | | 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | -0.209643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.004146 Printed all double excitations greater than 0.199957 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= 0.869931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.852019 23.184603 2 0.870058 23.675474 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= 0.870058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.852018 23.184603 2 0.870058 23.675473 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.170653659812075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6884 % Double Excitation Contribution (+/-): 0.2404 % / 1.0712 % ||T1||/||T2|| : 8.6744 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 | 14 | | 0.700880 | | 3 2 | 1 1 | 7 | | 0.700880 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005611 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005611 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007290 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006686 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004850 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005187 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009068 | | 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.004995 | | 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006345 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005610 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010965 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007817 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017801 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.009235 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005187 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009068 | | 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006345 | | 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.004995 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006686 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.004850 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007290 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.008706 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009519 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.008706 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.013158 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.018873 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005569 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.005190 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005610 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010965 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017801 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007817 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.009235 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.013158 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.018873 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005190 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005569 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005053 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004848 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005650 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006130 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.019827 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004917 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005664 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005688 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.004779 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018500 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008943 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.017463 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012289 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014638 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005526 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005747 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.007383 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007472 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005906 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.012028 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.017617 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006045 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.008334 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006710 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005273 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.008943 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.017463 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012289 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014638 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005526 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005688 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.004779 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005053 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005747 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.007383 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.012028 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.017617 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006045 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.008334 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006710 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005273 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004917 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005664 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004848 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005650 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006130 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018500 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005906 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.019827 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007472 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.007252 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006275 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.005769 | | 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004642 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018886 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.010077 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.007252 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.006275 | | 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005200 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005769 | | 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004642 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018886 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.010077 | | 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005200 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006777 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006777 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.007678 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.008695 | | 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005273 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.007560 | | 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.006953 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005391 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.013912 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.008278 | | 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.004842 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.007560 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.007678 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.013912 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008278 | | 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.006953 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005391 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.008695 | | 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005273 | | 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | 0.004842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.198684 Printed all double excitations greater than 0.004581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5366 % Double Excitation Contribution (+/-): 0.2555 % / 1.2079 % ||T1||/||T2|| : 8.2058 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 | 14 | | -0.700881 | | 3 2 | 1 1 | 7 | | 0.700881 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008429 | | 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.004847 | | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005888 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005888 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007539 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.007035 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005086 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007539 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006393 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011977 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008154 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.019234 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.009893 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007539 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.007035 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.005086 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007539 | | 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.005025 | | 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.010640 | | 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | 0.005459 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.005025 | | 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | 0.005459 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.005025 | | 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.006222 | | 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.005025 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.014806 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.019808 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.005841 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.005135 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006393 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.011977 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.019234 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.008154 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.009893 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.014806 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.019808 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005135 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005841 | | 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005624 | | 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.005584 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005444 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004964 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005624 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006238 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.022570 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004848 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005588 | | 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005624 | | 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.005584 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005781 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.004899 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.020290 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008788 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.017684 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012022 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014576 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005584 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005673 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.007316 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008619 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005681 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.011839 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.017664 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005946 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.008307 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006818 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005357 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.008788 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.017684 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.012022 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.014576 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.005584 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.005781 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.004899 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005444 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.005673 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007316 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.011839 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.017664 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.005946 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.008307 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.006818 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005357 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.004848 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.005588 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.004964 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005624 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006238 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.020290 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.005681 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.022570 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.008619 | | 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005357 | | 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005357 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.007382 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006564 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.005555 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.019245 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.010464 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | -0.007382 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.006564 | | 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.005329 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005555 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019245 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.010464 | | 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005329 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007015 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007015 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.008994 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.008030 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.008283 | | 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005421 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.007081 | | 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.005360 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005531 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.015790 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.010651 | | 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.005631 | | 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.008030 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.007081 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.008994 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.015790 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.010651 | | 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.005360 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005531 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.008283 | | 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.005421 | | 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.198531 Printed all double excitations greater than 0.004839 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.852018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.852045 23.185337 Converged root to diff. -0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.188665845071242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6897 % Double Excitation Contribution (+/-): 0.2401 % / 1.0701 % ||T1||/||T2|| : 8.6787 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 | 14 | | 0.700885 | | 3 2 | 1 1 | 7 | | 0.700885 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005611 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005611 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007287 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006682 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004848 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005184 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009065 | | 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.004995 | | 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006344 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005608 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010963 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007816 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017785 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.009229 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005184 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009065 | | 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006344 | | 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.004995 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006682 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.004848 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007287 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.008703 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009516 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.008703 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.013144 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.018856 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005564 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.005186 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005608 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010963 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017785 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007816 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.009229 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.013144 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.018856 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005186 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005564 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005053 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004845 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005649 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006128 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.019818 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004916 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005663 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005687 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.004777 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018491 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008939 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.017454 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012282 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014630 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005524 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005746 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.007382 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007467 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005904 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.012021 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.017609 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006042 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.008332 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006708 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005272 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.008939 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.017454 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012282 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014630 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005524 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005687 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.004777 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005053 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005746 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.007382 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.012021 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.017609 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006042 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.008332 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006708 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005272 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004916 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005663 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004845 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005649 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006128 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018491 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005904 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.019818 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007467 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.007246 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006273 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.005768 | | 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004642 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018867 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.010070 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.007246 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.006273 | | 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005200 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005768 | | 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004642 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018867 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.010070 | | 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005200 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006777 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006777 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.007674 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.008693 | | 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005273 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.007553 | | 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.006944 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005388 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.013906 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.008277 | | 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.004841 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.007553 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.007674 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.013906 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008277 | | 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.006944 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005388 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.008693 | | 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005273 | | 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | 0.004841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.004579 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.737144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6199079262 16.8685527553 2 0.6983841488 19.0039994003 3 0.7342762358 19.9806727682 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.420803385222683 @@ 5 2 -108.342327162604860 @@ 5 3 -108.306435075660531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9707 % Double Excitation Contribution : 4.0293 % ||T1||/||T2|| : 4.8804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.674997 | | 7 3 | 1 1 | 37 | | 0.674997 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.072431 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.072431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.195929 Printed all double excitations greater than 0.040146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4972 % Double Excitation Contribution : 5.5028 % ||T1||/||T2|| : 4.1440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.628061 | | 5 1 | 1 2 | 15 | | 0.470631 | | 6 2 | 1 1 | 29 | | 0.393462 | | 7 3 | 1 1 | 37 | | 0.393462 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.072766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.194419 Printed all double excitations greater than 0.046916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6028 % Double Excitation Contribution : 7.3972 % ||T1||/||T2|| : 3.5382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.457590 | | 1 5 | 2 1 | 46 | | 0.253307 | | 5 1 | 1 2 | 15 | | 0.783994 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.066439 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.071067 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.076042 | | 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | -0.062073 | | 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | -0.062073 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.076042 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.061948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.192461 Printed all double excitations greater than 0.054396 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.734276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619913 16.868703 2 0.698387 19.004068 3 0.734279 19.980740 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.306432611176632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9707 % Double Excitation Contribution : 4.0293 % ||T1||/||T2|| : 4.8804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.674997 | | 7 3 | 1 1 | 37 | | 0.674997 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.072431 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.072431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.195929 Printed all double excitations greater than 0.040146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4973 % Double Excitation Contribution : 5.5027 % ||T1||/||T2|| : 4.1440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.628042 | | 5 1 | 1 2 | 15 | | 0.470663 | | 6 2 | 1 1 | 29 | | 0.393456 | | 7 3 | 1 1 | 37 | | 0.393456 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.072761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.194419 Printed all double excitations greater than 0.046916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6041 % Double Excitation Contribution : 7.3959 % ||T1||/||T2|| : 3.5385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.457623 | | 1 5 | 2 1 | 46 | | 0.253297 | | 5 1 | 1 2 | 15 | | 0.783982 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.066430 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.071058 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.076031 | | 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | -0.062064 | | 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | -0.062064 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.076031 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.061943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.192462 Printed all double excitations greater than 0.054391 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.698387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619991 16.870809 2 0.698433 19.005323 Converged root to diff. -0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.342278518682974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9790 % Double Excitation Contribution : 4.0210 % ||T1||/||T2|| : 4.8856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.675029 | | 7 3 | 1 1 | 37 | | 0.675029 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.072266 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.072266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.195938 Printed all double excitations greater than 0.040105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5095 % Double Excitation Contribution : 5.4905 % ||T1||/||T2|| : 4.1489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.628195 | | 5 1 | 1 2 | 15 | | 0.470750 | | 6 2 | 1 1 | 29 | | 0.393362 | | 7 3 | 1 1 | 37 | | 0.393362 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.072637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.194432 Printed all double excitations greater than 0.046864 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.619991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620154 16.875242 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.620154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620153 16.875234 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.420557842230835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9955 % Double Excitation Contribution : 4.0045 % ||T1||/||T2|| : 4.8961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.675087 | | 7 3 | 1 1 | 37 | | 0.675087 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.071926 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.071926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.195955 Printed all double excitations greater than 0.040022 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.672759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5365193300 14.5994336250 2 0.5772458964 15.7076598712 3 0.6709638101 18.2578540290 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.504191981436747 @@ 5 2 -108.463465415022625 @@ 5 3 -108.369747501296800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3320 % Double Excitation Contribution (+/-): 0.1643 % / 0.5037 % ||T1||/||T2|| : 12.1945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.663581 | | 6 2 | 2 1 | 30 | | -0.217524 | | 7 3 | 1 1 | 37 | | 0.663581 | | 7 3 | 2 1 | 38 | | -0.217524 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.004369 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.004369 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004151 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010554 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003987 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004483 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005064 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006800 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003610 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003447 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.004205 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003906 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.004033 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003740 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.008781 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.003700 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.005591 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.008103 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003461 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.005110 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.003321 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013681 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003493 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003447 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004205 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003906 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.004033 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005591 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.008103 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003461 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005110 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003321 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003740 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.008781 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003700 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003399 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006837 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010554 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009027 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003987 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.005558 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004493 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003843 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003526 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013681 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004151 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003493 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006800 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004483 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005064 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003610 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004373 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004771 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004373 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004771 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004196 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003590 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003467 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003292 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.004178 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.009256 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.009256 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004192 | | 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | 0.003360 | | 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.003504 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010054 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004148 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010054 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.004148 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.004178 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005780 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.005869 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004180 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004196 | | 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | -0.003360 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004013 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003741 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010199 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.005043 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007056 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004861 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003665 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005254 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008212 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003914 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004274 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010199 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004274 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007391 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003741 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005562 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003271 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004196 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003590 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003467 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003292 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010054 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004148 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.004178 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004196 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009256 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004192 | | 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003360 | | 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003504 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004178 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010054 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004148 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005780 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005869 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004180 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.009256 | | 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | 0.003360 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010199 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004274 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003741 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004013 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007391 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003741 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005043 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007056 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003665 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005254 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008212 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003914 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010199 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004274 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004861 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005562 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003271 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004205 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004205 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006837 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009027 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.005558 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004493 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003843 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003526 | | 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.003269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2945 % Double Excitation Contribution (+/-): 0.1354 % / 0.5701 % ||T1||/||T2|| : 11.8640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.675460 | | 7 3 | 1 1 | 37 | | 0.675460 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004208 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.008073 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.011585 | | 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004364 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.007052 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005990 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.007770 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005498 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004477 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005744 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.004153 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004341 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003656 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004172 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004068 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004547 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.007364 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.006105 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.009590 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003420 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.005473 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.003632 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014140 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003512 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003373 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003656 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004172 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004068 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.006105 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.009590 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003420 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005473 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003632 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004547 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007364 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004341 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003373 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008373 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008073 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.011585 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004335 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.007770 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003809 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005498 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004477 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004364 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.014140 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004208 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003512 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005744 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.007052 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005990 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.004153 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004172 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004172 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004360 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003731 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003432 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003381 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004100 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009238 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.004253 | | 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.003848 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010277 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.004369 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005778 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003940 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005690 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.006025 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004415 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004600 | | 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.003475 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004009 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003450 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003740 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005792 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009990 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005386 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.008443 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003619 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005560 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003389 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005241 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.008471 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.004009 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004209 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003758 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005391 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004360 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003731 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003432 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003381 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005778 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003940 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004600 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009238 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004253 | | 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003475 | | 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003848 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004100 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010277 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004369 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005690 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006025 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004415 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003758 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004009 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005792 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003450 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003740 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005386 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008443 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003389 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005241 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008471 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.004009 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009990 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004209 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003619 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005560 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005391 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004415 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.005954 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003369 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.006286 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.003493 | | 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004823 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003750 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006686 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004415 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.005954 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003369 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.006286 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008373 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.003493 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004335 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003809 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004823 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003750 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.003360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8698 % Double Excitation Contribution (+/-): 0.2109 % / 0.9193 % ||T1||/||T2|| : 9.3533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.569273 | | 1 5 | 2 1 | 46 | | 0.258904 | | 5 1 | 1 2 | 15 | | 0.745685 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.022884 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.022884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.021262 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.670964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536520 14.599451 2 0.577247 15.707690 3 0.670963 18.257825 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.369748585391861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3320 % Double Excitation Contribution (+/-): 0.1643 % / 0.5037 % ||T1||/||T2|| : 12.1945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.663581 | | 6 2 | 2 1 | 30 | | -0.217525 | | 7 3 | 1 1 | 37 | | 0.663581 | | 7 3 | 2 1 | 38 | | -0.217525 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.004369 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.004369 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004151 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010554 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003987 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004483 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005064 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006800 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003610 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003447 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.004205 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003906 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.004033 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003740 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.008781 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.003700 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.005591 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.008103 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003461 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.005110 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.003321 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013681 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003493 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003447 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004205 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003906 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.004033 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005591 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.008103 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003461 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005110 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003321 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003740 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.008781 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003700 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003399 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006837 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010554 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009027 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003987 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.005558 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004493 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003843 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003526 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013681 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004151 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003493 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006800 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004483 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005064 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003610 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004373 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004771 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004373 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004771 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004196 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003590 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003467 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003292 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.004178 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.009256 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.009256 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004192 | | 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | 0.003360 | | 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.003504 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010054 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004148 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010054 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.004148 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.004178 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005780 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.005869 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004180 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004196 | | 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | -0.003360 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004013 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003741 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010199 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.005043 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007056 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004861 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003665 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005254 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008212 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003914 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004274 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010199 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004274 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007391 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003741 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005562 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003271 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004196 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003590 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003467 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003292 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010054 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004148 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.004178 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004196 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009256 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004192 | | 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003360 | | 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003504 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004178 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010054 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004148 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005780 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005869 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004180 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.009256 | | 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | 0.003360 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010199 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004274 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003741 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004013 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007391 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003741 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005043 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007056 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003665 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005254 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008212 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003914 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010199 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004274 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004861 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005562 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003271 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004205 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004205 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006837 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009027 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.005558 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004493 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003843 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003526 | | 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.003269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2945 % Double Excitation Contribution (+/-): 0.1354 % / 0.5701 % ||T1||/||T2|| : 11.8640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.675460 | | 7 3 | 1 1 | 37 | | 0.675460 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004208 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.008073 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.011585 | | 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004364 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.007052 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005990 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.007770 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005498 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004477 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005744 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.004153 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004341 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003656 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004172 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004068 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004547 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.007364 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.006105 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.009590 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003420 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.005473 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.003632 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014140 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003512 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003373 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003656 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004172 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004068 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.006105 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.009590 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003420 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005473 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003632 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004547 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007364 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004341 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003373 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008373 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008073 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.011585 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004335 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.007770 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003809 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005498 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004477 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004364 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.014140 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004208 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003512 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005744 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.007052 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005990 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.004153 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004172 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004172 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004360 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003731 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003432 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003381 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004100 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009238 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.004253 | | 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.003848 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010277 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.004369 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005778 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003940 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005690 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.006025 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004415 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004600 | | 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.003475 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004009 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003450 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003740 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005792 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009990 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005386 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.008443 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003619 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005560 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003389 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005241 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.008471 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.004009 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004209 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003758 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005391 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004360 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003731 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003432 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003381 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005778 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003940 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004600 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009238 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004253 | | 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003475 | | 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003848 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004100 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010277 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004369 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005690 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006025 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004415 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003758 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004009 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005792 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003450 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003740 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005386 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008443 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003389 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005241 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008471 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.004009 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009990 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004209 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003619 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005560 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005391 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004415 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.005954 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003369 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.006286 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.003493 | | 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004823 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003750 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006686 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004415 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.005954 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003369 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.006286 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008373 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.003493 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004335 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003809 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004823 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003750 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.003360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8698 % Double Excitation Contribution (+/-): 0.2109 % / 0.9193 % ||T1||/||T2|| : 9.3533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.569273 | | 1 5 | 2 1 | 46 | | 0.258904 | | 5 1 | 1 2 | 15 | | 0.745685 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.022884 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.022884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.021262 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.577247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536604 14.601750 2 0.577356 15.710643 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.577356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536604 14.601749 2 0.577355 15.710642 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.463355840363491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3337 % Double Excitation Contribution (+/-): 0.1638 % / 0.5024 % ||T1||/||T2|| : 12.2103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.663586 | | 6 2 | 2 1 | 30 | | -0.217510 | | 7 3 | 1 1 | 37 | | 0.663586 | | 7 3 | 2 1 | 38 | | -0.217510 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.004360 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.004360 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004147 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010521 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003983 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004465 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005062 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006786 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003606 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003437 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.004201 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003902 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.004013 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003730 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.008764 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.003688 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.005568 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.008073 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003457 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.005103 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.003319 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013646 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003493 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003437 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004201 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003902 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.004013 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005568 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.008073 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003457 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005103 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003319 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003730 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.008764 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003688 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003394 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006808 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010521 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009020 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003983 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.005540 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004490 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003841 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003528 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013646 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004147 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003493 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006786 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004465 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005062 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003606 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004366 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004770 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004366 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004770 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004190 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003589 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003464 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003292 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.004176 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.009246 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.009246 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004181 | | 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | 0.003359 | | 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.003495 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010044 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004147 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010044 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.004147 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.004176 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005770 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.005863 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004177 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004190 | | 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | -0.003359 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004011 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003740 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010190 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.005023 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007045 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004857 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003660 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005245 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008204 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003911 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004272 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010190 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004272 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007384 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003740 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005559 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003266 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004190 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003589 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003464 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003292 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010044 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004147 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.004176 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004190 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009246 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004181 | | 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003359 | | 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003495 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004176 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010044 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004147 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005770 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005863 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004177 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.009246 | | 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | 0.003359 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010190 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004272 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003740 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004011 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007384 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003740 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005023 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007045 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003660 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005245 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008204 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003911 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010190 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004272 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004857 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005559 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003266 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004201 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004201 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006808 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009020 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.005540 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004490 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003841 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003528 | | 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199333 Printed all double excitations greater than 0.003265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2963 % Double Excitation Contribution (+/-): 0.1349 % / 0.5687 % ||T1||/||T2|| : 11.8792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.675473 | | 7 3 | 1 1 | 37 | | 0.675473 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004203 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.008038 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.011578 | | 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004368 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.007031 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005985 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.007752 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005497 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004476 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005730 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.004147 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004337 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003645 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004167 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004064 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004535 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.007349 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.006078 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.009558 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003415 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.005467 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.003630 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014102 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003512 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003372 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003645 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004167 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004064 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.006078 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.009558 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003415 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005467 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003630 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004535 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007349 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004337 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003372 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008342 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008038 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.011578 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004330 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.007752 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003808 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005497 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004476 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004368 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.014102 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004203 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003512 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005730 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.007031 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005985 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.004147 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004170 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004170 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004355 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003730 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003430 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003381 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004099 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009229 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.004242 | | 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.003839 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010267 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.004369 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005771 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003940 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005681 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.006019 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004412 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004592 | | 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.003474 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004006 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003446 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003739 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005788 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009981 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005365 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.008427 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003609 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005554 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003385 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005235 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.008463 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.004005 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004207 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003755 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005388 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004355 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003730 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003430 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003381 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005771 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003940 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004592 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009229 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004242 | | 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003474 | | 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003839 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004099 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010267 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004369 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005681 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006019 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004412 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003755 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004006 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005788 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003446 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003739 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005365 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008427 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003385 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005235 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008463 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.004005 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009981 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004207 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003609 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005554 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005388 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004410 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.005948 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003365 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.006279 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.003488 | | 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004823 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003745 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006682 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004410 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.005948 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003365 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.006279 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008342 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.003488 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004330 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003808 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004823 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003745 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.003355 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.536604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536646 14.602889 Converged root to diff. -0.000042 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.504064990705771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3349 % Double Excitation Contribution (+/-): 0.1635 % / 0.5015 % ||T1||/||T2|| : 12.2212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.663569 | | 6 2 | 2 1 | 30 | | -0.217541 | | 7 3 | 1 1 | 37 | | 0.663569 | | 7 3 | 2 1 | 38 | | -0.217541 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.004356 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.004356 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004145 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010493 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003982 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004450 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005058 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006779 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003603 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003433 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.004199 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003902 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.004000 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003722 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.008753 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.003686 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.005545 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.008047 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003454 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.005099 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.003320 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013618 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003493 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003433 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004199 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003902 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.004000 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005545 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.008047 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003454 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005099 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003320 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003722 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.008753 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003686 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003393 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006783 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010493 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009017 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003982 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.005534 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004489 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003840 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003529 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013618 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004145 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003493 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006779 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004450 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005058 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003603 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004362 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004769 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004362 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004769 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004191 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003589 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003464 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003292 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.004173 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.009237 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.009237 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004172 | | 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | 0.003357 | | 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.003487 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010038 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004147 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010038 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.004147 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.004173 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005762 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.005858 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004175 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004182 | | 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | -0.003357 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004011 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003739 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010184 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.005005 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007030 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004851 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003658 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005240 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008196 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003908 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004270 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010184 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004270 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007383 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003739 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005557 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003264 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004191 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003589 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003464 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003292 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010038 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004147 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.004173 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004182 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009237 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004172 | | 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003357 | | 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003487 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004173 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010038 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004147 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005762 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005858 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004175 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.009237 | | 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | 0.003357 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010184 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004270 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003739 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004011 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007383 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003739 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005005 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007030 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003658 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005240 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008196 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003908 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010184 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004270 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004851 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005557 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003264 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004199 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004199 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006783 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009017 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.005534 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004489 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003840 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003529 | | 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199334 Printed all double excitations greater than 0.003262 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.883525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5090736670 13.8525991444 2 0.7819848594 21.2788904550 3 0.8776711808 23.8826477101 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.531637644427207 @@ 6 2 -108.258726452066469 @@ 6 3 -108.163040130671320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6756 % Double Excitation Contribution : 6.3244 % ||T1||/||T2|| : 3.8486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.944360 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.130907 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.085073 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.061013 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.057347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.193572 Printed all double excitations greater than 0.050297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0298 % Double Excitation Contribution : 6.9702 % ||T1||/||T2|| : 3.6533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.957564 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.055288 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.093864 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.090342 | | 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.056327 | | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.069150 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.064869 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.068904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.192904 Printed all double excitations greater than 0.052802 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2150 % Double Excitation Contribution : 5.7850 % ||T1||/||T2|| : 4.0356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.962793 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058191 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.065772 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.057662 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.082754 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.057880 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.070033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194129 Printed all double excitations greater than 0.048104 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.877671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509074 13.852597 2 0.781984 21.278864 3 0.877682 23.882955 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.163028848470745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6756 % Double Excitation Contribution : 6.3244 % ||T1||/||T2|| : 3.8486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.944361 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.130907 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.085073 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.061014 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.057347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.193572 Printed all double excitations greater than 0.050297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0298 % Double Excitation Contribution : 6.9702 % ||T1||/||T2|| : 3.6533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.957564 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.055288 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.093864 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.090342 | | 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.056327 | | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.069150 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.064869 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.068904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.192904 Printed all double excitations greater than 0.052802 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2171 % Double Excitation Contribution : 5.7829 % ||T1||/||T2|| : 4.0364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.962804 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058177 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.065755 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.057647 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.082735 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.057865 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.070013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194131 Printed all double excitations greater than 0.048095 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.781984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509118 13.853793 2 0.782018 21.279784 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.258693599341029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7144 % Double Excitation Contribution : 6.2856 % ||T1||/||T2|| : 3.8613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.944569 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.130374 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.084673 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.060890 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.057091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.193612 Printed all double excitations greater than 0.050142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0827 % Double Excitation Contribution : 6.9173 % ||T1||/||T2|| : 3.6683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.957854 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.055173 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.093344 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.089877 | | 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.056194 | | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.068774 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.064447 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.068478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.192959 Printed all double excitations greater than 0.052602 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.509118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509246 13.857287 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.509246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509246 13.857287 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.531465379428141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8074 % Double Excitation Contribution : 6.1926 % ||T1||/||T2|| : 3.8921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.945066 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.129084 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.083745 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.060571 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.056494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.193708 Printed all double excitations greater than 0.049770 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.874253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4545123719 12.3679107802 2 0.7717064227 20.9991999664 3 0.8691171439 23.6498805262 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.586198939536672 @@ 6 2 -108.269004888709446 @@ 6 3 -108.171594167543432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6693 % Double Excitation Contribution (+/-): 0.2579 % / 1.0728 % ||T1||/||T2|| : 8.6110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.960135 | | 6 1 | 2 2 | 10 | | -0.243391 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.024764 | | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027033 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.046075 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.026425 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.025293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1232 % Double Excitation Contribution (+/-): 0.2538 % / 1.6230 % ||T1||/||T2|| : 7.2306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.970428 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.045990 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.046152 | | 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.027735 | | 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.030086 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.039647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198114 Printed all double excitations greater than 0.027399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2199 % Double Excitation Contribution (+/-): 0.3543 % / 1.4259 % ||T1||/||T2|| : 7.4280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.973253 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.034472 | | 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.029125 | | 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.030324 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.034832 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.036590 | | 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.026954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198212 Printed all double excitations greater than 0.026684 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.869117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454508 12.367796 2 0.771697 20.998946 3 0.869114 23.649797 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.171597250933729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6693 % Double Excitation Contribution (+/-): 0.2579 % / 1.0728 % ||T1||/||T2|| : 8.6110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.960135 | | 6 1 | 2 2 | 10 | | -0.243390 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.024764 | | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027033 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.046075 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.026425 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.025293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1232 % Double Excitation Contribution (+/-): 0.2538 % / 1.6230 % ||T1||/||T2|| : 7.2306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.970430 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.045990 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.046152 | | 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.027735 | | 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.030086 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.039647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198114 Printed all double excitations greater than 0.027399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2199 % Double Excitation Contribution (+/-): 0.3543 % / 1.4258 % ||T1||/||T2|| : 7.4280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.973255 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.034472 | | 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.029125 | | 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.030324 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.034832 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.036590 | | 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.026954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198212 Printed all double excitations greater than 0.026684 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.771697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454569 12.369451 2 0.771724 20.999680 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.268987237159479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6763 % Double Excitation Contribution (+/-): 0.2566 % / 1.0671 % ||T1||/||T2|| : 8.6340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.960190 | | 6 1 | 2 2 | 10 | | -0.243316 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.024673 | | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.026980 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.045890 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.026303 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.025180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1368 % Double Excitation Contribution (+/-): 0.2520 % / 1.6112 % ||T1||/||T2|| : 7.2575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.970529 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.045748 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.045922 | | 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.027674 | | 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.029930 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.039440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198128 Printed all double excitations greater than 0.027300 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454756 12.374537 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454756 12.374539 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.585955345527765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6960 % Double Excitation Contribution (+/-): 0.2532 % / 1.0508 % ||T1||/||T2|| : 8.6999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.960337 | | 6 1 | 2 2 | 10 | | -0.243136 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.024417 | | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.026813 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.045354 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.025999 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.024861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022838 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.883525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5090736670 13.8525991444 2 0.7819848594 21.2788904550 3 0.8776711808 23.8826477101 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.531637644427207 @@ 7 2 -108.258726452066469 @@ 7 3 -108.163040130671320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6756 % Double Excitation Contribution : 6.3244 % ||T1||/||T2|| : 3.8486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.944360 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.085073 | | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.061013 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.130907 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.057347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.193572 Printed all double excitations greater than 0.050297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0298 % Double Excitation Contribution : 6.9702 % ||T1||/||T2|| : 3.6533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.957564 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.056327 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.090342 | | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.069150 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.093864 | | 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.055288 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.064869 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.068904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.192904 Printed all double excitations greater than 0.052802 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2150 % Double Excitation Contribution : 5.7850 % ||T1||/||T2|| : 4.0356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.962793 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058191 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.057880 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.070033 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.057662 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.065772 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.082754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194129 Printed all double excitations greater than 0.048104 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.877671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509074 13.852597 2 0.781984 21.278864 3 0.877682 23.882955 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.163028848470745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6756 % Double Excitation Contribution : 6.3244 % ||T1||/||T2|| : 3.8486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.944361 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.085073 | | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.061014 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.130907 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.057347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.193572 Printed all double excitations greater than 0.050297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0298 % Double Excitation Contribution : 6.9702 % ||T1||/||T2|| : 3.6533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.957564 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.056327 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.090342 | | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.069150 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.093864 | | 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.055288 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.064869 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.068904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.192904 Printed all double excitations greater than 0.052802 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2171 % Double Excitation Contribution : 5.7829 % ||T1||/||T2|| : 4.0364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.962804 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058177 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.057865 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.070013 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.057647 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.065755 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.082735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194131 Printed all double excitations greater than 0.048095 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.781984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509118 13.853793 2 0.782018 21.279784 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.258693599341029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7144 % Double Excitation Contribution : 6.2856 % ||T1||/||T2|| : 3.8613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.944569 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.084673 | | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.060890 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.130374 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.057091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.193612 Printed all double excitations greater than 0.050142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0827 % Double Excitation Contribution : 6.9173 % ||T1||/||T2|| : 3.6683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.957854 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.056194 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.089877 | | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.068774 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.093344 | | 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.055173 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.064447 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.068478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.192959 Printed all double excitations greater than 0.052602 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.509118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509246 13.857287 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.509246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509246 13.857287 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.531465379428141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8074 % Double Excitation Contribution : 6.1926 % ||T1||/||T2|| : 3.8921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.945066 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.083745 | | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.060571 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.129084 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.056494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.193708 Printed all double excitations greater than 0.049770 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.874253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4545123719 12.3679107802 2 0.7717064227 20.9991999664 3 0.8691171439 23.6498805262 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.586198939536672 @@ 7 2 -108.269004888709446 @@ 7 3 -108.171594167543446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6693 % Double Excitation Contribution (+/-): 0.2579 % / 1.0728 % ||T1||/||T2|| : 8.6110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.960135 | | 7 1 | 2 2 | 10 | | -0.243391 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.025293 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.046075 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.024764 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027033 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.026425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1232 % Double Excitation Contribution (+/-): 0.2538 % / 1.6230 % ||T1||/||T2|| : 7.2306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.970428 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.027735 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.046152 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.045990 | | 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.030086 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.039647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198114 Printed all double excitations greater than 0.027399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2199 % Double Excitation Contribution (+/-): 0.3543 % / 1.4259 % ||T1||/||T2|| : 7.4280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.973253 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.034832 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.036590 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.026954 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.029125 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.034472 | | 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.030324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198212 Printed all double excitations greater than 0.026684 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.869117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454508 12.367796 2 0.771697 20.998946 3 0.869114 23.649797 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.171597250933729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6693 % Double Excitation Contribution (+/-): 0.2579 % / 1.0728 % ||T1||/||T2|| : 8.6110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.960135 | | 7 1 | 2 2 | 10 | | -0.243390 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.025293 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.046075 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.024764 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027033 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.026425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1232 % Double Excitation Contribution (+/-): 0.2538 % / 1.6230 % ||T1||/||T2|| : 7.2306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.970430 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.027735 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.046152 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.045990 | | 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.030086 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.039647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198114 Printed all double excitations greater than 0.027399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2199 % Double Excitation Contribution (+/-): 0.3543 % / 1.4258 % ||T1||/||T2|| : 7.4280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.973255 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.034832 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.036590 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.026954 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.029125 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.034472 | | 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.030324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198212 Printed all double excitations greater than 0.026684 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.771697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454569 12.369451 2 0.771724 20.999680 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.268987237159479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6763 % Double Excitation Contribution (+/-): 0.2566 % / 1.0671 % ||T1||/||T2|| : 8.6340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.960190 | | 7 1 | 2 2 | 10 | | -0.243316 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.025180 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.045890 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.024673 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.026980 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.026303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1368 % Double Excitation Contribution (+/-): 0.2520 % / 1.6112 % ||T1||/||T2|| : 7.2575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.970529 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.027674 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.045922 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.045748 | | 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.029930 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.039440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198128 Printed all double excitations greater than 0.027300 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454756 12.374537 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454756 12.374539 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.585955345527765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6960 % Double Excitation Contribution (+/-): 0.2532 % / 1.0508 % ||T1||/||T2|| : 8.6999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.960337 | | 7 1 | 2 2 | 10 | | -0.243136 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.024861 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.045354 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.024417 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.026813 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.025999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022838 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.124019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6106915960 16.6177636517 2 0.6189639577 16.8428660644 3 1.1162076180 30.3735543512 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.430019715476533 @@ 8 2 -108.421747353771508 @@ 8 3 -107.924503693457822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2968 % Double Excitation Contribution : 2.7032 % ||T1||/||T2|| : 5.9995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.675784 | | 7 2 | 1 1 | 7 | | 0.675784 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011605 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012691 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.007073 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.011065 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009443 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.018272 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009443 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013329 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.009584 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008207 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010838 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010838 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.009584 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008207 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008085 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011605 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012691 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.018272 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009443 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.007073 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.011065 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009443 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013329 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008085 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008706 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006797 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007570 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.006669 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006728 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.020304 | | 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.008674 | | 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007475 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007151 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018820 | | 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.008885 | | 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.006777 | | 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.009635 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.020304 | | 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.008674 | | 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007475 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011160 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.012337 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008915 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018820 | | 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.006777 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.020738 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.008632 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.011396 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.011396 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007586 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.020738 | | 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.008632 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007586 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011647 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008706 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006797 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007570 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.006669 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006728 | | 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007475 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018820 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018820 | | 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.008885 | | 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.006777 | | 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.009635 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.020304 | | 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.008674 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.020304 | | 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.008674 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011160 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.012337 | | 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007475 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008915 | | 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007151 | | 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.006777 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.011396 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007586 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.011396 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.020738 | | 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.008632 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.020738 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.008632 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007586 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011647 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011605 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.026688 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016819 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009443 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.009736 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.021026 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.018409 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009611 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009443 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.013716 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012691 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.011343 | | 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | 0.007725 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.015811 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.012271 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013329 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.014826 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.006720 | | 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006782 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011735 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.008145 | | 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | -0.006577 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011605 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.018409 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009611 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009443 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.021026 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012691 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.026688 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016819 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009443 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.015811 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.011343 | | 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | -0.007725 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.012271 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013329 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.014826 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.006720 | | 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006782 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011735 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.008145 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.013716 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.009736 | | 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | 0.006577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.197278 Printed all double excitations greater than 0.006577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8707 % Double Excitation Contribution : 4.1293 % ||T1||/||T2|| : 4.8184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.674648 | | 7 2 | 1 1 | 7 | | 0.674648 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.074503 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.074503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.195827 Printed all double excitations greater than 0.040641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0186 % Double Excitation Contribution : 8.9814 % ||T1||/||T2|| : 3.1834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.653556 | | 7 2 | 2 1 | 8 | | -0.653596 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.074865 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.064576 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.074861 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.064572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.190807 Printed all double excitations greater than 0.059938 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.116208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610705 16.618115 2 0.618983 16.843389 3 1.116233 30.374241 Converged root to diff. -0.000025 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.924478477043749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2971 % Double Excitation Contribution : 2.7029 % ||T1||/||T2|| : 5.9998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.675785 | | 7 2 | 1 1 | 7 | | 0.675785 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011605 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012692 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.007078 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.011065 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009443 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.018273 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009443 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013329 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.009585 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008207 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010838 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010838 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.009585 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008207 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008085 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011605 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012692 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.018273 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009443 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.007078 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.011065 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009443 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013329 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008085 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008706 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006797 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007570 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.006669 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006728 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.020304 | | 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.008674 | | 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007476 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007150 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018820 | | 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.008882 | | 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.006776 | | 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.009630 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.020304 | | 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.008674 | | 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007476 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011159 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.012336 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008915 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018820 | | 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.006776 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.020738 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.008632 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.011396 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.011396 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007586 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.020738 | | 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.008632 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007586 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011648 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008706 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006797 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007570 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.006669 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006728 | | 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007476 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018820 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018820 | | 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.008882 | | 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.006776 | | 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.009630 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.020304 | | 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.008674 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.020304 | | 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.008674 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011159 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.012336 | | 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007476 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008915 | | 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007150 | | 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.006776 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.011396 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007586 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.011396 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.020738 | | 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.008632 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.020738 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.008632 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007586 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011648 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011605 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.026683 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016819 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009443 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.009733 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.021021 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.018402 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009611 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009443 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.013714 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012692 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.011342 | | 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | 0.007725 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.015805 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.012270 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013329 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.014825 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.006718 | | 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006782 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011733 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.008145 | | 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | -0.006578 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011605 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.018402 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009611 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009443 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.021021 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012692 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.026683 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016819 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009443 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.015805 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.011342 | | 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | -0.007725 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.012270 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013329 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.014825 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.006718 | | 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006782 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011733 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.008145 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.013714 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.009733 | | 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | 0.006578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.197279 Printed all double excitations greater than 0.006576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8707 % Double Excitation Contribution : 4.1293 % ||T1||/||T2|| : 4.8184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.674648 | | 7 2 | 1 1 | 7 | | 0.674648 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.074503 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.074503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.195827 Printed all double excitations greater than 0.040641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0266 % Double Excitation Contribution : 8.9734 % ||T1||/||T2|| : 3.1850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.653586 | | 7 2 | 2 1 | 8 | | -0.653626 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.074819 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.064542 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.074814 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.064538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.190816 Printed all double excitations greater than 0.059911 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.618983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611532 16.640628 2 0.620156 16.875307 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.620156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611530 16.640589 2 0.620154 16.875249 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.420557298889534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3359 % Double Excitation Contribution : 2.6641 % ||T1||/||T2|| : 6.0445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.675917 | | 7 2 | 1 1 | 7 | | 0.675917 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011545 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012583 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.007076 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.011047 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009440 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.018200 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009440 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013263 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.009547 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008212 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010822 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010822 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.009547 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008212 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008063 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011545 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012583 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.018200 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009440 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.007076 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.011047 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009440 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013263 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008063 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008670 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006773 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007565 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.006644 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006732 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.020201 | | 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.008672 | | 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007464 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007048 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018670 | | 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.008706 | | 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.006747 | | 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.009429 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.020201 | | 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.008672 | | 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007464 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011033 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.012257 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008863 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018670 | | 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.006747 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.020633 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.008607 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.011361 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.011361 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007575 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.020633 | | 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.008607 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007575 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011604 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008670 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006773 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007565 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.006644 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006732 | | 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007464 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018670 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018670 | | 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.008706 | | 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.006747 | | 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.009429 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.020201 | | 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.008672 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.020201 | | 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.008672 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011033 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.012257 | | 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007464 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008863 | | 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007048 | | 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.006747 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.011361 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007575 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.011361 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.020633 | | 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.008607 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.020633 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.008607 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007575 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011604 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011545 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.026094 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016784 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009440 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.006553 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.009607 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.020455 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.017877 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009631 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009440 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.013557 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012583 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.011258 | | 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | 0.007708 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.015406 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.012192 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013263 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.014625 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.006630 | | 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006771 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011590 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.008085 | | 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | -0.006553 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011545 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.017877 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009631 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009440 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.020455 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012583 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.026094 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016784 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009440 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.006553 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.015406 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.011258 | | 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | -0.007708 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.012192 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013263 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.014625 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.006630 | | 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006771 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011590 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.008085 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.013557 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.009607 | | 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | 0.006553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.197318 Printed all double excitations greater than 0.006529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9958 % Double Excitation Contribution : 4.0042 % ||T1||/||T2|| : 4.8963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.675089 | | 7 2 | 1 1 | 7 | | 0.675089 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.071921 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.071921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.195955 Printed all double excitations greater than 0.040021 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.611530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611541 16.640881 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.429170166135521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3359 % Double Excitation Contribution : 2.6641 % ||T1||/||T2|| : 6.0445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.675917 | | 7 2 | 1 1 | 7 | | 0.675917 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011545 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012583 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.007076 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.011047 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009440 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.018200 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009440 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013263 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.009547 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008212 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010822 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010822 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.009547 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008212 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008063 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011545 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012583 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.018200 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009440 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.007076 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.011047 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009440 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013263 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008063 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008670 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006773 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007565 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.006644 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006732 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.020201 | | 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.008672 | | 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007464 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007048 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018670 | | 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.008706 | | 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.006747 | | 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.009429 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.020201 | | 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.008672 | | 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007464 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011033 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.012257 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008863 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018670 | | 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.006747 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.020633 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.008607 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.011361 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.011361 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007575 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.020633 | | 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.008607 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007575 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011604 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008670 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006773 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007565 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.006644 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006732 | | 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007464 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018670 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018670 | | 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.008706 | | 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.006747 | | 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.009429 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.020201 | | 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.008672 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.020201 | | 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.008672 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011033 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.012257 | | 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007464 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008863 | | 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007048 | | 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.006747 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.011361 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007575 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.011361 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.020633 | | 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.008607 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.020633 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.008607 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007575 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011604 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011545 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.026094 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016784 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009440 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.006553 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.009607 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.020455 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.017877 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009631 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009440 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.013557 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012583 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.011258 | | 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | 0.007708 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.015406 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.012192 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013263 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.014625 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.006630 | | 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006771 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011590 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.008085 | | 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | -0.006553 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011545 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.017877 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009631 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009440 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.020455 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012583 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.026094 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016784 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009440 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.006553 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.015406 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.011258 | | 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | -0.007708 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.012192 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013263 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.014625 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.006630 | | 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006771 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011590 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.008085 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.013557 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.009607 | | 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | 0.006553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.197318 Printed all double excitations greater than 0.006529 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.067311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5767490048 15.6941387629 2 0.6047154788 16.4551452322 3 0.9733876446 26.4872251823 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.463962306624538 @@ 8 2 -108.435995832614964 @@ 8 3 -108.067323666851195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2851 % Double Excitation Contribution (+/-): 0.1377 % / 0.5772 % ||T1||/||T2|| : 11.7849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.675451 | | 7 2 | 1 1 | 7 | | 0.675451 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004193 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005270 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.004019 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007018 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004028 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.004548 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004986 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.004548 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003816 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004986 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004028 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004181 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004193 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008547 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.004019 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007018 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004352 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005270 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004181 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004374 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003733 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003441 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010325 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004371 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004109 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004652 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.004313 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.003920 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005806 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003941 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005737 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006057 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004430 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009302 | | 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003490 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005513 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.008549 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003668 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005598 | | 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003413 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004015 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010038 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004222 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005809 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003768 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003771 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005272 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.008517 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.004025 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003462 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003745 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005407 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004374 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003733 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003441 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009302 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.004313 | | 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003490 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.003920 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005806 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003941 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010325 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004371 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005737 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.006057 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004109 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004430 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004652 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004015 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005809 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003462 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005513 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.008549 | | 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003413 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005272 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.008517 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.004025 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003768 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003771 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010038 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004222 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003745 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003668 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005598 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005407 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003696 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004434 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005981 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004078 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.013851 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006246 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.003401 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.006268 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.009787 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.008764 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004678 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004825 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006633 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003388 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006332 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003443 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.005502 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.003638 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.007185 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006016 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006716 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004612 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.007441 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005802 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004174 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003696 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004434 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005981 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004078 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008547 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.008764 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004678 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004352 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004825 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.003401 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.006268 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.009787 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003388 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006332 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.013851 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006246 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.007185 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003443 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.005502 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.003638 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006016 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006716 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004612 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.007441 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005802 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004174 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006633 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.003382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7582 % Double Excitation Contribution (+/-): 0.1713 % / 1.0704 % ||T1||/||T2|| : 8.9180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.680249 | | 7 2 | 1 1 | 7 | | -0.680249 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.038417 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.038417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1701 % Double Excitation Contribution (+/-): 0.8703 % / 93.9596 % ||T1||/||T2|| : 0.2335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.190287 | | 8 1 | 1 2 | 4 | | -0.117932 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.642025 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.642025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.045476 Printed all double excitations greater than 0.194761 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.973388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576874 15.697546 2 0.604961 16.461827 3 0.975662 26.549112 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.975662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576873 15.697504 2 0.604958 16.461746 3 0.975612 26.547749 Converged root to diff. 0.000050 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.065099440559834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2874 % Double Excitation Contribution (+/-): 0.1371 % / 0.5755 % ||T1||/||T2|| : 11.8038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.675463 | | 7 2 | 1 1 | 7 | | 0.675463 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004186 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005268 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.004016 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007011 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004029 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.004543 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004984 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.004543 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003815 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004984 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004029 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004179 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004186 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008507 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.004016 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007011 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004346 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005268 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004179 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004368 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003732 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003438 | | 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003381 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010313 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004371 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004107 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004644 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.004298 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.003907 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005798 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003941 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005725 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006049 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004428 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009288 | | 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003487 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005484 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.008529 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003654 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005591 | | 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003407 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004012 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010026 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004219 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005804 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003764 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003765 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005264 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.008508 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.004021 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003458 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003744 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005403 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004368 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003732 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003438 | | 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003381 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009288 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.004298 | | 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003487 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.003907 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005798 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003941 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010313 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004371 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005725 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.006049 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004107 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004428 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004644 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004012 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005804 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003458 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005484 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.008529 | | 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003407 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005264 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.008508 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.004021 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003764 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003765 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010026 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004219 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003744 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003654 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005591 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005403 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003683 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004429 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005974 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004073 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.013803 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006243 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.003382 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.006235 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.009746 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.008721 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004677 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004825 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006611 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003383 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006323 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003437 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.005495 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.003636 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.007159 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006010 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006710 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004595 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.007423 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005784 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004167 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003683 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004429 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005974 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004073 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008507 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.008721 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004677 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004346 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004825 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.003382 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.006235 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.009746 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003383 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006323 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.013803 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006243 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.007159 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003437 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.005495 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.003636 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006010 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006710 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004595 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.007423 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005784 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004167 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006611 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.199286 Printed all double excitations greater than 0.003377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7664 % Double Excitation Contribution (+/-): 0.1706 % / 1.0631 % ||T1||/||T2|| : 8.9478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.680277 | | 7 2 | 1 1 | 7 | | -0.680277 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.038130 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.038130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.198763 Printed all double excitations greater than 0.022214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2588 % Double Excitation Contribution (+/-): 0.8668 % / 93.8744 % ||T1||/||T2|| : 0.2356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.192332 | | 8 1 | 1 2 | 4 | | -0.118292 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.641553 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.641553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.045864 Printed all double excitations greater than 0.194670 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.604958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.577324 15.709790 2 0.605814 16.485047 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.605814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.577324 15.709776 2 0.605813 16.485023 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.434897847343152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2960 % Double Excitation Contribution (+/-): 0.1350 % / 0.5690 % ||T1||/||T2|| : 11.8761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.675466 | | 7 2 | 1 1 | 7 | | 0.675466 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004169 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005263 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.003997 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006990 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004031 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.004525 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004978 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.004525 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003808 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004978 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004031 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004171 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004169 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008347 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.003997 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006990 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004332 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005263 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004171 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004358 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003730 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003431 | | 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003381 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010270 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004369 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004098 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004589 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.004242 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.003842 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005774 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003940 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005681 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006021 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004413 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009228 | | 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003472 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005367 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.008423 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003614 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005551 | | 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003386 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004008 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009982 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004206 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005790 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003757 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003746 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005237 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.008464 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.004006 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003448 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003739 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005388 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004358 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003730 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003431 | | 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003381 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009228 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.004242 | | 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003472 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.003842 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005774 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003940 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010270 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004369 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005681 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.006021 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004098 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004413 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004589 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004008 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005790 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003448 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005367 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.008423 | | 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003386 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005237 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.008464 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.004006 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003757 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003746 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009982 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004206 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003739 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003614 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005551 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005388 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003651 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004412 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005950 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004067 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.013597 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006235 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.006079 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.009561 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.008554 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004674 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004823 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006561 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003366 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006278 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003416 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.005468 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.003632 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.007034 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005986 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006682 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004539 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.007352 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005736 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004149 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003651 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004412 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005950 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004067 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008347 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.008554 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004674 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004332 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004823 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.006079 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.009561 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003366 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006278 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.013597 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006235 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.007034 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003416 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.005468 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.003632 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005986 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006682 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004539 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.007352 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005736 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004149 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006561 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.003356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7940 % Double Excitation Contribution (+/-): 0.1680 % / 1.0381 % ||T1||/||T2|| : 9.0507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.680368 | | 7 2 | 1 1 | 7 | | -0.680368 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.037157 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.037157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021964 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.577324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.577341 15.710248 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.463370311398904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2960 % Double Excitation Contribution (+/-): 0.1350 % / 0.5690 % ||T1||/||T2|| : 11.8761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.675466 | | 7 2 | 1 1 | 7 | | 0.675466 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004169 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005263 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.003997 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006990 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004031 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.004525 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004978 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.004525 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003808 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004978 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004031 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004171 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004169 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008347 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.003997 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006990 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004332 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005263 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004171 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004358 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003730 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003431 | | 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003381 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010270 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004369 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004098 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004589 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.004242 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.003842 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005774 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.003940 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005681 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006021 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004413 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009228 | | 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003472 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005367 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.008423 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003614 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005551 | | 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003386 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004008 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009982 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004206 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005790 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003757 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003746 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005237 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.008464 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.004006 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003448 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003739 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005388 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004358 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003730 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003431 | | 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003381 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009228 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.004242 | | 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003472 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.003842 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005774 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003940 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010270 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004369 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005681 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.006021 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004098 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004413 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004589 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004008 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005790 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003448 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005367 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.008423 | | 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003386 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005237 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.008464 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.004006 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003757 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003746 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009982 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004206 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003739 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003614 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005551 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005388 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003651 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004412 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005950 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004067 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.013597 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006235 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.006079 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.009561 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.008554 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004674 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004823 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006561 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003366 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006278 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003416 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.005468 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.003632 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.007034 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005986 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006682 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004539 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.007352 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005736 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004149 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003651 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004412 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005950 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004067 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008347 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.008554 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004674 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004332 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004823 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.006079 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.009561 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003366 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006278 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.013597 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006235 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.007034 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003416 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.005468 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.003632 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005986 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006682 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004539 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.007352 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005736 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004149 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006561 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.003356 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.6956586573 Total MP2 energy: -109.0187043968 Total CC2 energy: -109.0207798666 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7186305 | 19.55493 | 157721.169 | 95.73 | | ^1Ag | 2 | 0.7785898 | 21.18651 | 170880.717 | 96.97 | | ^1Ag | 3 | 0.8162228 | 22.21055 | 179140.200 | 94.59 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6545450 | 17.81107 | 143656.015 | 99.09 | | ^3Ag | 2 | 0.7263339 | 19.76455 | 159411.865 | 98.96 | | ^3Ag | 3 | 0.8108023 | 22.06305 | 177950.525 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5968440 | 16.24095 | 130992.120 | 95.83 | | ^1B3u | 2 | 0.7454795 | 20.28553 | 163613.830 | 96.11 | | ^1B3u | 3 | 0.8337669 | 22.68795 | 182990.683 | 97.03 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4980491 | 13.55260 | 109309.138 | 99.07 | | ^3B3u | 2 | 0.7265946 | 19.77164 | 159469.071 | 98.85 | | ^3B3u | 3 | 0.8200146 | 22.31373 | 179972.391 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5968440 | 16.24095 | 130992.120 | 95.83 | | ^1B2u | 2 | 0.7454795 | 20.28553 | 163613.830 | 96.11 | | ^1B2u | 3 | 0.8337669 | 22.68795 | 182990.683 | 97.03 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4980491 | 13.55260 | 109309.138 | 99.07 | | ^3B2u | 2 | 0.7265946 | 19.77164 | 159469.071 | 98.85 | | ^3B2u | 3 | 0.8200146 | 22.31373 | 179972.391 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8789001 | 23.91609 | 192896.281 | 97.34 | | ^1B1g | 2 | 0.8828365 | 24.02320 | 193760.218 | 97.46 | | ^1B1g | 3 | 1.2235496 | 33.29448 | 268538.097 | 96.27 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8646409 | 23.52808 | 189766.747 | 99.25 | | ^3B1g | 2 | 0.8840708 | 24.05679 | 194031.108 | 99.17 | | ^3B1g | 3 | 1.2084136 | 32.88261 | 265216.132 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6318953 | 17.19475 | 138684.996 | 97.86 | | ^1B1u | 2 | 0.7061610 | 19.21562 | 154984.420 | 96.78 | | ^1B1u | 3 | 0.7350476 | 20.00166 | 161324.296 | 95.17 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5445378 | 14.81763 | 119512.240 | 99.52 | | ^3B1u | 2 | 0.5841953 | 15.89676 | 128216.044 | 99.49 | | ^3B1u | 3 | 0.6755953 | 18.38388 | 148276.018 | 99.30 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5131744 | 13.96419 | 112628.756 | 96.27 | | ^1B2g | 2 | 0.7852206 | 21.36694 | 172336.004 | 96.04 | | ^1B2g | 3 | 0.8890650 | 24.19269 | 195127.203 | 96.57 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4577485 | 12.45597 | 100464.190 | 99.10 | | ^3B2g | 2 | 0.7758152 | 21.11101 | 170271.756 | 98.86 | | ^3B2g | 3 | 0.8796574 | 23.93670 | 193062.488 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5131744 | 13.96419 | 112628.756 | 96.27 | | ^1B3g | 2 | 0.7852206 | 21.36694 | 172336.004 | 96.04 | | ^1B3g | 3 | 0.8890650 | 24.19269 | 195127.203 | 96.57 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4577485 | 12.45597 | 100464.190 | 99.10 | | ^3B3g | 2 | 0.7758152 | 21.11101 | 170271.756 | 98.86 | | ^3B3g | 3 | 0.8796574 | 23.93670 | 193062.488 | 98.87 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6191129 | 16.84692 | 135879.575 | 98.17 | | ^1Au | 2 | 0.6318952 | 17.19474 | 138684.960 | 97.86 | | ^1Au | 3 | 1.1352449 | 30.89159 | 249157.464 | 96.48 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5841961 | 15.89678 | 128216.216 | 99.49 | | ^3Au | 2 | 0.6188542 | 16.83988 | 135822.795 | 99.33 | | ^3Au | 3 | 1.1169140 | 30.39278 | 245134.288 | 98.89 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.3021493388 2 ^1Ag -108.2421900266 3 ^1Ag -108.2045570505 1 ^3Ag -108.3662348953 2 ^3Ag -108.2944459618 3 ^3Ag -108.2099776073 1 ^1B3u -108.4239358484 2 ^1B3u -108.2753003984 3 ^1B3u -108.1870129594 1 ^3B3u -108.5227307837 2 ^3B3u -108.2941853096 3 ^3B3u -108.2007653084 1 ^1B2u -108.4239358484 2 ^1B2u -108.2753003984 3 ^1B2u -108.1870129594 1 ^3B2u -108.5227307837 2 ^3B2u -108.2941853096 3 ^3B2u -108.2007653084 1 ^1B1g -108.1418797322 2 ^1B1g -108.1379433448 3 ^1B1g -107.7972302587 1 ^3B1g -108.1561389416 2 ^3B1g -108.1367090806 3 ^3B1g -107.8123662445 1 ^1B1u -108.3888845241 2 ^1B1u -108.3146188851 3 ^1B1u -108.2857322814 1 ^3B1u -108.4762420282 2 ^3B1u -108.4365845778 3 ^3B1u -108.3451846103 1 ^1B2g -108.5076054914 2 ^1B2g -108.2355592503 3 ^1B2g -108.1317149055 1 ^3B2g -108.5630313326 2 ^3B2g -108.2449646563 3 ^3B2g -108.1411224373 1 ^1B3g -108.5076054914 2 ^1B3g -108.2355592503 3 ^1B3g -108.1317149055 1 ^3B3g -108.5630313326 2 ^3B3g -108.2449646563 3 ^3B3g -108.1411224373 1 ^1Au -108.4016669645 2 ^1Au -108.3888846901 3 ^1Au -107.8855349172 1 ^3Au -108.4365837980 2 ^3Au -108.4019256728 3 ^3Au -107.9038658576 Total SCF energy: -108.6956586573 Total RSTAR energy: -109.0207798666 Total CCSD energy: -109.0289950434 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7188295 | 19.56035 | 157764.849 | 94.76 | | ^1Ag | 2 | 0.7726951 | 21.02610 | 169586.964 | 95.40 | | ^1Ag | 3 | 0.8232820 | 22.40264 | 180689.515 | 93.77 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6528389 | 17.76465 | 143281.565 | 98.92 | | ^3Ag | 2 | 0.7246494 | 19.71871 | 159042.153 | 98.73 | | ^3Ag | 3 | 0.8199612 | 22.31228 | 179960.682 | 97.94 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5903690 | 16.06476 | 129571.023 | 93.47 | | ^1B3u | 2 | 0.7432007 | 20.22352 | 163113.703 | 94.94 | | ^1B3u | 3 | 0.8275599 | 22.51905 | 181628.405 | 96.03 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4950272 | 13.47038 | 108645.913 | 98.79 | | ^3B3u | 2 | 0.7240959 | 19.70365 | 158920.679 | 98.62 | | ^3B3u | 3 | 0.8127402 | 22.11579 | 178375.859 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5903690 | 16.06476 | 129571.023 | 93.47 | | ^1B2u | 2 | 0.7432007 | 20.22352 | 163113.703 | 94.94 | | ^1B2u | 3 | 0.8275599 | 22.51905 | 181628.405 | 96.03 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4950272 | 13.47038 | 108645.913 | 98.79 | | ^3B2u | 2 | 0.7240959 | 19.70365 | 158920.679 | 98.62 | | ^3B2u | 3 | 0.8127402 | 22.11579 | 178375.859 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8699337 | 23.67210 | 190928.384 | 96.11 | | ^1B1g | 2 | 0.8733328 | 23.76459 | 191674.392 | 96.17 | | ^1B1g | 3 | 1.0633953 | 28.93646 | 233388.287 | 4.73 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8561577 | 23.29724 | 187904.897 | 98.94 | | ^3B1g | 2 | 0.8745713 | 23.79830 | 191946.221 | 98.83 | | ^3B1g | 3 | 1.0441186 | 28.41191 | 229157.538 | 0.01 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6237773 | 16.97384 | 136903.295 | 96.60 | | ^1B1u | 2 | 0.7013980 | 19.08601 | 153939.070 | 95.38 | | ^1B1u | 3 | 0.7371435 | 20.05870 | 161784.297 | 94.17 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5370103 | 14.61279 | 117860.131 | 99.41 | | ^3B1u | 2 | 0.5785537 | 15.74325 | 126977.869 | 99.37 | | ^3B1u | 3 | 0.6727593 | 18.30671 | 147653.593 | 99.07 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5103560 | 13.88749 | 112010.187 | 94.90 | | ^1B2g | 2 | 0.7825911 | 21.29539 | 171758.894 | 94.52 | | ^1B2g | 3 | 0.8835252 | 24.04194 | 193911.371 | 95.41 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4557662 | 12.40203 | 100029.128 | 98.90 | | ^3B2g | 2 | 0.7719131 | 21.00482 | 169415.345 | 98.51 | | ^3B2g | 3 | 0.8742527 | 23.78963 | 191876.290 | 98.61 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5103560 | 13.88749 | 112010.187 | 94.90 | | ^1B3g | 2 | 0.7825911 | 21.29539 | 171758.894 | 94.52 | | ^1B3g | 3 | 0.8835252 | 24.04194 | 193911.371 | 95.41 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4557662 | 12.40203 | 100029.128 | 98.90 | | ^3B3g | 2 | 0.7719131 | 21.00482 | 169415.345 | 98.51 | | ^3B3g | 3 | 0.8742527 | 23.78963 | 191876.290 | 98.61 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6140642 | 16.70954 | 134771.507 | 97.59 | | ^1Au | 2 | 0.6237773 | 16.97384 | 136903.295 | 96.60 | | ^1Au | 3 | 1.1240191 | 30.58612 | 246693.678 | 93.79 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5785554 | 15.74329 | 126978.224 | 99.37 | | ^3Au | 2 | 0.6096137 | 16.58843 | 133794.733 | 98.99 | | ^3Au | 3 | 1.0673112 | 29.04301 | 234247.729 | 12.17 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.3101654952 2 ^1Ag -108.2562999752 3 ^1Ag -108.2057130266 1 ^3Ag -108.3761561905 2 ^3Ag -108.3043456703 3 ^3Ag -108.2090338383 1 ^1B3u -108.4386260187 2 ^1B3u -108.2857943206 3 ^1B3u -108.2014351317 1 ^3B3u -108.5339678373 2 ^3B3u -108.3048991458 3 ^3B3u -108.2162548192 1 ^1B2u -108.4386260187 2 ^1B2u -108.2857943206 3 ^1B2u -108.2014351317 1 ^3B2u -108.5339678373 2 ^3B2u -108.3048991458 3 ^3B2u -108.2162548192 1 ^1B1g -108.1590613092 2 ^1B1g -108.1556622450 3 ^1B1g -107.9655997526 1 ^3B1g -108.1728373292 2 ^3B1g -108.1544237017 3 ^3B1g -107.9848764667 1 ^1B1u -108.4052177290 2 ^1B1u -108.3275970268 3 ^1B1u -108.2918515410 1 ^3B1u -108.4919847686 2 ^3B1u -108.4504412969 3 ^3B1u -108.3562357645 1 ^1B2g -108.5186390740 2 ^1B2g -108.2464039343 3 ^1B2g -108.1454698175 1 ^3B2g -108.5732287989 2 ^3B2g -108.2570819293 3 ^3B2g -108.1547423291 1 ^1B3g -108.5186390740 2 ^1B3g -108.2464039343 3 ^1B3g -108.1454698175 1 ^3B3g -108.5732287989 2 ^3B3g -108.2570819293 3 ^3B3g -108.1547423291 1 ^1Au -108.4149308711 2 ^1Au -108.4052177293 3 ^1Au -107.9049759294 1 ^3Au -108.4504396812 2 ^3Au -108.4193813778 3 ^3Au -107.9616838493 Total SCF energy: -108.6956586573 Total RSTAR energy: -109.0289950434 Total CC3 energy: -109.0407113114 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7163056 | 19.49167 | 157210.901 | 93.34 | | ^1Ag | 2 | 0.7707146 | 20.97221 | 169152.299 | 94.52 | | ^1Ag | 3 | 0.8207195 | 22.33291 | 180127.116 | 91.64 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6509590 | 17.71350 | 142868.989 | 98.67 | | ^3Ag | 2 | 0.7237007 | 19.69290 | 158833.943 | 98.43 | | ^3Ag | 3 | 0.8176825 | 22.25027 | 179460.557 | 97.21 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5887672 | 16.02117 | 129219.461 | 91.73 | | ^1B3u | 2 | 0.7414740 | 20.17653 | 162734.722 | 93.65 | | ^1B3u | 3 | 0.8222789 | 22.37535 | 180469.349 | 95.08 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4950325 | 13.47052 | 108647.082 | 98.54 | | ^3B3u | 2 | 0.7230869 | 19.67619 | 158699.224 | 98.28 | | ^3B3u | 3 | 0.8083286 | 21.99574 | 177407.617 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5887672 | 16.02117 | 129219.461 | 91.73 | | ^1B2u | 2 | 0.7414740 | 20.17653 | 162734.722 | 93.65 | | ^1B2u | 3 | 0.8222789 | 22.37535 | 180469.349 | 95.08 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4950325 | 13.47052 | 108647.082 | 98.54 | | ^3B2u | 2 | 0.7230869 | 19.67619 | 158699.224 | 98.28 | | ^3B2u | 3 | 0.8083286 | 21.99574 | 177407.617 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8653237 | 23.54666 | 189916.602 | 95.28 | | ^1B1g | 2 | 0.8687015 | 23.63857 | 190657.935 | 95.28 | | ^1B1g | 3 | 0.9680969 | 26.34326 | 212472.714 | 1.80 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8520455 | 23.18534 | 187002.363 | 98.69 | | ^3B1g | 2 | 0.8700577 | 23.67547 | 190955.581 | 98.54 | | ^3B1g | 3 | 0.9454489 | 25.72697 | 207502.047 | 0.04 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6201535 | 16.87523 | 136107.953 | 96.00 | | ^1B1u | 2 | 0.6984328 | 19.00532 | 153288.278 | 94.51 | | ^1B1u | 3 | 0.7342787 | 19.98074 | 161155.546 | 92.60 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5366463 | 14.60289 | 117780.252 | 99.33 | | ^3B1u | 2 | 0.5773555 | 15.71064 | 126714.878 | 99.30 | | ^3B1u | 3 | 0.6709627 | 18.25782 | 147259.296 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5092459 | 13.85729 | 111766.562 | 93.81 | | ^1B2g | 2 | 0.7820177 | 21.27978 | 171633.048 | 93.08 | | ^1B2g | 3 | 0.8776825 | 23.88295 | 192629.033 | 94.22 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4547560 | 12.37454 | 99807.397 | 98.70 | | ^3B2g | 2 | 0.7717241 | 20.99968 | 169373.855 | 98.14 | | ^3B2g | 3 | 0.8691141 | 23.64980 | 190748.486 | 98.22 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5092459 | 13.85729 | 111766.562 | 93.81 | | ^1B3g | 2 | 0.7820177 | 21.27978 | 171633.048 | 93.08 | | ^1B3g | 3 | 0.8776825 | 23.88295 | 192629.033 | 94.22 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4547560 | 12.37454 | 99807.397 | 98.70 | | ^3B3g | 2 | 0.7717241 | 20.99968 | 169373.855 | 98.14 | | ^3B3g | 3 | 0.8691141 | 23.64980 | 190748.486 | 98.22 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6115411 | 16.64088 | 134217.766 | 97.34 | | ^1Au | 2 | 0.6201540 | 16.87525 | 136108.072 | 96.00 | | ^1Au | 3 | 1.1162328 | 30.37424 | 244984.788 | 91.03 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5773410 | 15.71025 | 126711.702 | 99.30 | | ^3Au | 2 | 0.6058135 | 16.48502 | 132960.685 | 98.79 | | ^3Au | 3 | 0.9756119 | 26.54775 | 214122.054 | 5.26 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.3244057343 2 ^1Ag -108.2699967223 3 ^1Ag -108.2199917736 1 ^3Ag -108.3897522955 2 ^3Ag -108.3170106121 3 ^3Ag -108.2230288415 1 ^1B3u -108.4519441215 2 ^1B3u -108.2992373545 3 ^1B3u -108.2184324484 1 ^3B3u -108.5456787763 2 ^3B3u -108.3176244344 3 ^3B3u -108.2323827245 1 ^1B2u -108.4519441215 2 ^1B2u -108.2992373545 3 ^1B2u -108.2184324484 1 ^3B2u -108.5456787763 2 ^3B2u -108.3176244344 3 ^3B2u -108.2323827245 1 ^1B1g -108.1753875927 2 ^1B1g -108.1720098308 3 ^1B1g -108.0726143854 1 ^3B1g -108.1886658451 2 ^3B1g -108.1706536598 3 ^3B1g -108.0952624097 1 ^1B1u -108.4205578422 2 ^1B1u -108.3422785187 3 ^1B1u -108.3064326112 1 ^3B1u -108.5040649907 2 ^3B1u -108.4633558404 3 ^3B1u -108.3697485854 1 ^1B2g -108.5314653794 2 ^1B2g -108.2586935993 3 ^1B2g -108.1630288485 1 ^3B2g -108.5859553455 2 ^3B2g -108.2689872372 3 ^3B2g -108.1715972509 1 ^1B3g -108.5314653794 2 ^1B3g -108.2586935993 3 ^1B3g -108.1630288485 1 ^3B3g -108.5859553455 2 ^3B3g -108.2689872372 3 ^3B3g -108.1715972509 1 ^1Au -108.4291701661 2 ^1Au -108.4205572989 3 ^1Au -107.9244784770 1 ^3Au -108.4633703114 2 ^3Au -108.4348978473 3 ^3Au -108.0650994406 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 5269.253 1237.020 Date and time (Linux) : Wed Oct 9 09:40:42 2019 Host name : nazare090.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 27 minutes 50 seconds Total wall time used in DALTON: 20 minutes 37 seconds Date and time (Linux) : Wed Oct 9 09:40:42 2019 Host name : nazare090.cluster