************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 19:14:35 2020 Host name : nazare070.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.06723189 Isotope 1 1 : 0.00000000 0.00000000 -2.33276811 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 139 109 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.3327681116 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0672318884 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.580048 0.000000 1.000000 0.000000 IC 1.580048 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 319850.47 MHz ( 10.669063 cm-1) @ Nuclear repulsion energy : 7.083333333333 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 48 25 25 11 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H s 4 5 H pz 7 6 H pz 10 7 H pz 13 8 H dxx 14 9 H dyy 17 10 H dzz 19 11 H dxx 20 12 H dyy 23 13 H dzz 25 14 H fxxz 28 15 H fyyz 33 16 H fzzz 35 17 Cl s 36 18 Cl s 37 19 Cl s 38 20 Cl s 39 21 Cl s 40 22 Cl s 41 23 Cl pz 44 24 Cl pz 47 25 Cl pz 50 26 Cl pz 53 27 Cl pz 56 28 Cl dxx 57 29 Cl dyy 60 30 Cl dzz 62 31 Cl dxx 63 32 Cl dyy 66 33 Cl dzz 68 34 Cl dxx 69 35 Cl dyy 72 36 Cl dzz 74 37 Cl fxxz 77 38 Cl fyyz 82 39 Cl fzzz 84 40 Cl fxxz 87 41 Cl fyyz 92 42 Cl fzzz 94 43 Cl g500 95 44 Cl g500 98 45 Cl g500 100 46 Cl g500 105 47 Cl g500 107 48 Cl g500 109 Symmetry B1 ( 2) 49 H px 5 50 H px 8 51 H px 11 52 H dxz 16 53 H dxz 22 54 H fxxx 26 55 H fxyy 29 56 H fxzz 31 57 Cl px 42 58 Cl px 45 59 Cl px 48 60 Cl px 51 61 Cl px 54 62 Cl dxz 59 63 Cl dxz 65 64 Cl dxz 71 65 Cl fxxx 75 66 Cl fxyy 78 67 Cl fxzz 80 68 Cl fxxx 85 69 Cl fxyy 88 70 Cl fxzz 90 71 Cl g500 97 72 Cl g500 102 73 Cl g500 104 Symmetry B2 ( 3) 74 H py 6 75 H py 9 76 H py 12 77 H dyz 18 78 H dyz 24 79 H fxxy 27 80 H fyyy 32 81 H fyzz 34 82 Cl py 43 83 Cl py 46 84 Cl py 49 85 Cl py 52 86 Cl py 55 87 Cl dyz 61 88 Cl dyz 67 89 Cl dyz 73 90 Cl fxxy 76 91 Cl fyyy 81 92 Cl fyzz 83 93 Cl fxxy 86 94 Cl fyyy 91 95 Cl fyzz 93 96 Cl g500 99 97 Cl g500 106 98 Cl g500 108 Symmetry A2 ( 4) 99 H dxy 15 100 H dxy 21 101 H fxyz 30 102 Cl dxy 58 103 Cl dxy 64 104 Cl dxy 70 105 Cl fxyz 79 106 Cl fxyz 89 107 Cl g500 96 108 Cl g500 101 109 Cl g500 103 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -1.18982601 -3.02423587 -10.08776500 Time used in DERHAM is 0.11 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 1.78 seconds Total CPU time used in HERMIT: 2.08 seconds Total wall time used in HERMIT: 0.54 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884348 -10.688110 -8.072904 -2.491484 -0.694605 -0.282172 -0.222224 -0.121294 -0.019006 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 19:14:36 2020 Host name : nazare070.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.81 seconds WALL time used in FORMSUP is 0.22 seconds @ 1 -460.017483354 1.56D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003674 @ MULPOP H 0.12; Cl -0.12; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.104545155 3.00D-01 -8.71D-02 5 2 2 0 Virial theorem: -V/T = 1.999086 @ MULPOP H 0.16; Cl -0.16; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.110657347 8.59D-02 -6.11D-03 5 2 2 0 Virial theorem: -V/T = 2.000293 @ MULPOP H 0.17; Cl -0.17; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.111347524 2.40D-02 -6.90D-04 5 2 2 0 Virial theorem: -V/T = 1.999959 @ MULPOP H 0.18; Cl -0.18; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.111447369 5.48D-03 -9.98D-05 5 2 2 0 Virial theorem: -V/T = 1.999996 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 6 -460.111452907 1.16D-03 -5.54D-06 5 2 2 0 Virial theorem: -V/T = 1.999999 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 7 -460.111453119 3.19D-04 -2.13D-07 5 2 2 0 Virial theorem: -V/T = 2.000001 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 8 -460.111453136 8.16D-05 -1.69D-08 5 2 2 0 Virial theorem: -V/T = 2.000001 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 9 -460.111453137 8.50D-06 -8.76D-10 5 2 2 0 Virial theorem: -V/T = 2.000001 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 10 -460.111453137 8.54D-07 -6.71D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.111453137054 8.54D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.84834697 -10.57377108 -8.04098672 -1.11758266 -0.62634450 0.10217838 0.24657084 0.25985844 0.40774530 0.51655982 0.70291788 0.93970195 1.06356634 1.08169336 1.47504822 1.50818809 1.53359047 1.55839706 2.16950853 2.25658345 2.33901696 2.43954967 2.63990111 3.14102468 3.84489685 2 B1 -8.03918528 -0.47685552 0.29966818 0.43528278 0.79969307 1.14044146 1.40265661 1.55689264 1.76311123 2.06986817 2.31321909 3.00055371 3.90054522 3.97505699 4.29558276 4.35196029 4.55823416 4.96054193 6.10117762 6.18070677 8.16981519 8.70406422 3 B2 -8.03918528 -0.47685552 0.29966818 0.43528278 0.79969307 1.14044146 1.40265661 1.55689264 1.76311123 2.06986817 2.31321909 3.00055371 3.90054522 3.97505699 4.29558276 4.35196029 4.55823416 4.96054193 6.10117762 6.18070677 8.16981519 8.70406422 4 A2 0.51655982 1.47504822 1.50818809 2.33901696 3.93857444 4.00788305 4.07096790 4.33769413 6.78137833 8.22546606 8.71273776 E(LUMO) : 0.10217838 au (symmetry 1) - E(HOMO) : -0.47685552 au (symmetry 3) ------------------------------------------ gap : 0.57903391 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.347 0.352 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.111453137054 @ Nuclear repulsion: 7.083333333333 @ Electronic energy: -467.194786470387 @ Final gradient norm: 0.000000854081 Date and time (Linux) : Wed Jan 22 19:14:36 2020 Host name : nazare070.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0000 0.0007 0.0025 -0.3966 0.6836 -0.3769 -0.1433 2 H :s -0.0001 -0.0002 -0.0009 0.0184 -0.0272 -0.0957 0.3067 3 H :s -0.0001 -0.0001 -0.0028 0.1303 -0.1150 0.2498 -1.7606 4 H :s -0.0000 -0.0004 -0.0007 0.1068 -0.1481 -2.3824 0.8446 5 H :pz 0.0001 0.0002 0.0003 -0.0039 0.0051 -0.0532 -0.0069 6 H :pz -0.0005 -0.0007 -0.0009 -0.0131 0.0102 0.2116 0.0833 7 H :pz -0.0001 0.0001 -0.0008 -0.0106 0.0115 -0.3005 0.1303 10 H :dzz 0.0000 0.0000 0.0001 -0.0017 0.0016 -0.0025 0.0117 11 H :dxx -0.0000 -0.0000 0.0001 -0.0016 -0.0011 -0.0439 0.1167 12 H :dyy -0.0000 -0.0000 0.0001 -0.0016 -0.0011 -0.0439 0.1167 13 H :dzz -0.0001 -0.0000 -0.0003 -0.0038 0.0018 -0.0656 0.1805 14 H :fxxz 0.0000 0.0000 0.0000 0.0002 0.0002 -0.0229 -0.0017 15 H :fyyz 0.0000 0.0000 0.0000 0.0002 0.0002 -0.0229 -0.0017 16 H :fzzz 0.0000 0.0001 0.0001 -0.0002 0.0008 -0.0247 0.0046 17 Cl :s -1.0002 0.0001 0.0000 0.0000 -0.0002 0.0003 -0.0025 18 Cl :s -0.0023 1.0040 -0.0016 0.0048 -0.0091 0.0131 -0.0395 19 Cl :s -0.0060 0.0126 0.0079 -0.9221 -0.3068 0.2761 0.0409 20 Cl :s -0.0012 -0.0095 0.0007 -0.0225 0.0312 -0.1957 0.8392 21 Cl :s 0.0037 0.0170 -0.0000 0.0432 -0.0180 -0.5790 -0.6083 22 Cl :s 0.0015 -0.0010 -0.0018 0.0428 -0.1923 3.1633 -1.7589 23 Cl :pz 0.0029 0.0047 -0.9889 -0.0084 0.0161 0.1494 0.3722 24 Cl :pz 0.0097 0.0264 0.0355 0.0857 -0.7447 0.1911 1.2861 25 Cl :pz -0.0057 -0.0173 -0.0224 0.0038 -0.0130 -0.6612 -2.1843 26 Cl :pz -0.0058 -0.0153 -0.0250 -0.0124 0.0222 0.8541 4.6404 27 Cl :pz -0.0022 -0.0061 -0.0075 -0.0177 0.0641 -1.2670 -1.8823 28 Cl :dxx 0.0006 -0.0030 -0.0011 0.0033 -0.0121 0.0062 0.0548 29 Cl :dyy 0.0006 -0.0030 -0.0011 0.0033 -0.0121 0.0062 0.0548 30 Cl :dzz 0.0006 -0.0006 0.0008 -0.0088 0.0266 -0.0235 -0.0400 31 Cl :dxx 0.0000 0.0026 0.0003 -0.0065 0.0172 -0.0445 0.0825 32 Cl :dyy 0.0000 0.0026 0.0003 -0.0065 0.0172 -0.0445 0.0825 33 Cl :dzz -0.0001 -0.0040 -0.0044 0.0017 -0.0150 0.0108 0.1513 34 Cl :dxx 0.0000 -0.0013 -0.0002 -0.0050 0.0077 -0.2808 0.3726 35 Cl :dyy 0.0000 -0.0013 -0.0002 -0.0050 0.0077 -0.2808 0.3726 36 Cl :dzz 0.0001 -0.0011 0.0003 -0.0087 0.0387 -0.1395 0.2682 37 Cl :fxxz 0.0002 0.0009 0.0015 -0.0008 0.0022 -0.0032 -0.0260 38 Cl :fyyz 0.0002 0.0009 0.0015 -0.0008 0.0022 -0.0032 -0.0260 40 Cl :fxxz 0.0001 0.0004 0.0010 -0.0009 0.0031 -0.1303 -0.5819 41 Cl :fyyz 0.0001 0.0004 0.0010 -0.0009 0.0031 -0.1303 -0.5819 42 Cl :fzzz 0.0001 0.0003 0.0009 0.0017 -0.0039 -0.1620 -0.5470 43 Cl :g500 0.0000 -0.0006 -0.0001 0.0004 -0.0020 0.0016 0.0124 44 Cl :g500 0.0000 -0.0013 -0.0002 0.0009 -0.0041 0.0032 0.0247 46 Cl :g500 0.0000 -0.0006 -0.0001 0.0004 -0.0020 0.0016 0.0124 48 Cl :g500 0.0000 0.0000 0.0004 -0.0018 0.0049 -0.0048 -0.0150 Orbital 8 9 10 11 12 13 14 1 H :s 0.1605 0.2756 0.0000 -0.5308 0.2988 -1.2042 -1.7480 2 H :s -0.0804 -0.0795 -0.0000 -0.2723 0.1509 -0.8278 -1.4180 3 H :s -0.0245 -0.6697 -0.0000 2.6181 3.7919 -7.1247 6.7778 4 H :s 0.6462 -3.6766 -0.0000 -0.3955 -0.5408 -2.4524 0.8868 5 H :pz -0.0578 -0.1660 0.0000 -0.4996 -0.0421 -0.0481 0.4692 6 H :pz 0.1963 0.5902 -0.0000 1.7678 0.2220 -0.1033 -1.9153 7 H :pz -0.4363 -1.0527 -0.0000 -1.2120 1.8929 -5.5612 2.2136 8 H :dxx -0.0027 -0.0053 0.0000 -0.0075 0.0040 -0.0164 -0.0134 9 H :dyy -0.0027 -0.0053 -0.0000 -0.0075 0.0040 -0.0164 -0.0134 10 H :dzz -0.0026 0.0058 -0.0000 -0.0151 -0.0004 0.0055 -0.0447 11 H :dxx -0.0353 -0.0216 -0.0023 -0.1204 0.0152 -0.1230 -0.4841 12 H :dyy -0.0353 -0.0216 0.0023 -0.1204 0.0152 -0.1230 -0.4841 13 H :dzz -0.0497 -0.0439 -0.0000 -0.2144 0.1697 -0.6614 -0.5068 14 H :fxxz -0.0212 -0.0655 0.0005 -0.1791 -0.0137 -0.0295 0.1743 15 H :fyyz -0.0212 -0.0655 -0.0005 -0.1791 -0.0137 -0.0295 0.1743 16 H :fzzz -0.0223 -0.0621 0.0000 -0.1971 -0.0051 -0.0565 0.1628 17 Cl :s -0.0125 0.0067 0.0000 -0.0037 0.0280 0.0135 -0.0049 18 Cl :s -0.2132 0.1124 0.0000 -0.0667 0.5331 0.2719 -0.0933 19 Cl :s -0.3753 0.0349 0.0000 -0.2330 1.9916 1.1147 -0.3188 20 Cl :s 4.1999 -2.9734 -0.0000 1.8279 -10.2523 -7.2898 2.6163 21 Cl :s -1.4210 -0.2651 0.0000 -0.9189 9.5279 10.3885 -3.6465 22 Cl :s -11.8460 13.5428 0.0000 -4.1580 14.2885 14.5405 -5.3059 23 Cl :pz 0.1625 0.6817 -0.0000 -0.2453 -0.2201 -0.1163 -0.9693 24 Cl :pz 0.9145 2.8718 -0.0000 -0.7729 -0.3626 -0.8278 -3.0393 25 Cl :pz -0.9320 -3.2192 0.0000 1.7131 2.0749 0.4991 6.0286 26 Cl :pz 1.6809 5.2342 -0.0000 -4.0135 -3.0241 -5.9286 -11.1689 27 Cl :pz -0.2323 -3.9184 0.0000 1.3971 0.7372 -2.1143 2.6842 28 Cl :dxx 0.1022 -0.0779 -0.0681 0.0924 -0.2814 -0.1360 0.0891 29 Cl :dyy 0.1022 -0.0779 0.0681 0.0924 -0.2814 -0.1360 0.0891 30 Cl :dzz 0.1557 -0.0645 0.0000 -0.0832 -0.2443 -0.1316 -0.0067 31 Cl :dxx 0.5729 -0.4171 -0.0525 0.2239 -1.3603 -1.0466 0.2842 32 Cl :dyy 0.5729 -0.4171 0.0525 0.2239 -1.3603 -1.0466 0.2842 33 Cl :dzz 0.5422 -0.3839 -0.0000 0.3853 -1.4768 -0.8595 0.5226 34 Cl :dxx 1.9478 -1.8871 -0.4868 1.0608 -3.4245 -2.6930 0.7238 35 Cl :dyy 1.9478 -1.8871 0.4868 1.0608 -3.4245 -2.6930 0.7238 36 Cl :dzz 2.2254 -1.2394 0.0000 0.1396 -4.7251 0.5114 0.6299 37 Cl :fxxz -0.0092 -0.0219 -0.0004 0.0225 0.0315 0.0003 0.0557 38 Cl :fyyz -0.0092 -0.0219 0.0004 0.0225 0.0315 0.0003 0.0557 39 Cl :fzzz -0.0090 -0.0095 -0.0000 -0.0047 0.0273 -0.0195 0.0348 40 Cl :fxxz -0.2343 -0.7068 0.0068 0.4560 0.5859 0.2433 1.5903 41 Cl :fyyz -0.2343 -0.7068 -0.0068 0.4560 0.5859 0.2433 1.5903 42 Cl :fzzz -0.2726 -0.7898 0.0000 0.4837 0.7751 -0.2266 1.5988 43 Cl :g500 0.0303 -0.0183 0.0084 0.0146 -0.0800 -0.0358 0.0302 44 Cl :g500 0.0605 -0.0366 -0.0000 0.0292 -0.1600 -0.0717 0.0604 45 Cl :g500 0.0655 -0.0486 0.0068 0.0182 -0.1372 -0.0988 0.0153 46 Cl :g500 0.0303 -0.0183 -0.0084 0.0146 -0.0800 -0.0358 0.0302 47 Cl :g500 0.0655 -0.0486 -0.0068 0.0182 -0.1372 -0.0988 0.0153 48 Cl :g500 0.0395 -0.0255 0.0000 0.0084 -0.0747 -0.0061 0.0065 Orbital 15 11 H :dxx -0.0141 12 H :dyy 0.0141 28 Cl :dxx -0.4612 29 Cl :dyy 0.4612 31 Cl :dxx 0.8056 32 Cl :dyy -0.8056 34 Cl :dxx 0.5143 35 Cl :dyy -0.5143 40 Cl :fxxz 0.0224 41 Cl :fyyz -0.0224 43 Cl :g500 -0.1497 45 Cl :g500 -0.1503 46 Cl :g500 0.1497 47 Cl :g500 0.1503 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0000 0.0063 -0.0226 -0.4257 -0.7080 -0.0708 -0.7276 2 H :px 0.0000 -0.0053 0.0804 1.5225 2.6070 0.2811 2.7578 3 H :px 0.0000 0.0245 -0.0201 -0.8961 -2.1844 -0.3394 -0.3086 4 H :dxz 0.0000 0.0010 0.0011 -0.0025 0.0139 -0.0023 -0.0182 5 H :dxz -0.0000 0.0036 0.0075 -0.0007 -0.1016 -0.0534 0.1059 6 H :fxxx 0.0000 0.0014 -0.0095 -0.1581 -0.2639 -0.0233 -0.2774 7 H :fxyy 0.0000 0.0014 -0.0095 -0.1581 -0.2639 -0.0233 -0.2774 8 H :fxzz -0.0000 0.0019 -0.0024 -0.1619 -0.2693 -0.0474 -0.2884 9 Cl :px 0.9994 -0.0079 -1.2234 0.0574 0.0456 3.2995 -0.1315 10 Cl :px -0.0050 0.9458 -4.7016 0.2580 0.2551 10.5956 -0.4760 11 Cl :px 0.0002 0.0256 5.3434 -0.2241 0.0579 -15.9854 0.4267 12 Cl :px 0.0015 -0.0236 -8.5196 0.3609 -0.3106 26.5102 -0.4272 13 Cl :px 0.0008 0.0319 3.2885 0.1716 0.5387 -4.8354 0.2128 14 Cl :dxz -0.0028 -0.0061 0.0085 0.1422 -0.0998 -0.0345 -0.7372 15 Cl :dxz 0.0078 0.0043 -0.0284 -0.0143 -0.0743 0.0686 1.2936 16 Cl :dxz -0.0001 -0.0089 -0.0267 0.5187 -1.3263 -0.1491 1.0263 17 Cl :fxxx 0.0001 -0.0007 0.0178 0.0022 0.0085 -0.0684 0.0006 18 Cl :fxyy 0.0001 -0.0007 0.0178 0.0022 0.0085 -0.0684 0.0006 19 Cl :fxzz 0.0003 0.0011 0.0132 -0.0106 -0.0127 -0.0649 -0.0093 20 Cl :fxxx 0.0001 0.0031 1.1462 -0.0472 0.0499 -3.6324 0.0221 21 Cl :fxyy 0.0001 0.0031 1.1462 -0.0472 0.0499 -3.6324 0.0221 22 Cl :fxzz -0.0000 0.0075 1.1432 -0.0348 0.1313 -3.6190 0.1924 23 Cl :g500 -0.0008 -0.0009 0.0041 0.0022 0.0188 -0.0075 -0.2461 24 Cl :g500 -0.0008 -0.0009 0.0041 0.0022 0.0188 -0.0075 -0.2461 25 Cl :g500 -0.0008 -0.0011 0.0073 0.0078 0.0073 -0.0193 -0.2358 Orbital 8 9 10 11 12 1 H :px -0.0000 -0.5189 2.1963 -0.3472 -0.3466 2 H :px 0.0000 1.9926 -8.4032 1.3437 1.4529 3 H :px -0.0000 -1.7946 1.5099 -0.3718 1.6207 4 H :dxz -0.0000 0.0192 -0.0265 0.0027 -0.1701 5 H :dxz 0.0000 -0.3154 0.1118 -0.0292 2.0255 6 H :fxxx -0.0005 -0.1952 0.8310 -0.1283 -0.1233 7 H :fxyy 0.0016 -0.1952 0.8310 -0.1283 -0.1233 8 H :fxzz -0.0000 -0.2335 0.8117 -0.1369 -0.0940 9 Cl :px -0.0000 0.2498 0.2510 0.9828 0.1688 10 Cl :px -0.0000 0.7573 1.0121 4.5790 0.5279 11 Cl :px 0.0000 -0.9299 -1.8034 -11.3622 -1.0171 12 Cl :px 0.0000 1.2895 4.0450 30.8458 1.1460 13 Cl :px 0.0000 0.0818 -0.7203 -2.6534 -0.3696 14 Cl :dxz -0.0000 0.4434 -0.2959 0.0686 0.4457 15 Cl :dxz 0.0000 -0.6622 0.4331 -0.1138 -0.6919 16 Cl :dxz -0.0000 -1.3943 0.0985 -0.1106 1.2370 17 Cl :fxxx 0.0217 0.0141 -0.0098 -0.1860 -0.0242 18 Cl :fxyy -0.0650 0.0141 -0.0098 -0.1860 -0.0242 19 Cl :fxzz -0.0000 -0.0491 -0.0663 -0.1714 0.0727 20 Cl :fxxx -0.2167 -0.3189 -0.6620 -4.1927 -0.1437 21 Cl :fxyy 0.6501 -0.3189 -0.6620 -4.1927 -0.1437 22 Cl :fxzz -0.0000 0.6909 -0.0754 -4.2124 -1.2211 23 Cl :g500 0.0009 0.1466 -0.0804 0.0215 0.1166 24 Cl :g500 -0.0026 0.1466 -0.0804 0.0215 0.1166 25 Cl :g500 -0.0000 0.1083 -0.0739 0.0152 0.1604 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0000 0.0063 -0.0226 -0.4257 -0.7080 -0.0708 -0.7276 2 H :py 0.0000 -0.0053 0.0804 1.5225 2.6070 0.2811 2.7578 3 H :py 0.0000 0.0245 -0.0201 -0.8961 -2.1844 -0.3394 -0.3086 4 H :dyz 0.0000 0.0010 0.0011 -0.0025 0.0139 -0.0023 -0.0182 5 H :dyz -0.0000 0.0036 0.0075 -0.0007 -0.1016 -0.0534 0.1059 6 H :fxxy 0.0000 0.0014 -0.0095 -0.1581 -0.2639 -0.0233 -0.2774 7 H :fyyy 0.0000 0.0014 -0.0095 -0.1581 -0.2639 -0.0233 -0.2774 8 H :fyzz -0.0000 0.0019 -0.0024 -0.1619 -0.2693 -0.0474 -0.2884 9 Cl :py 0.9994 -0.0079 -1.2234 0.0574 0.0456 3.2995 -0.1315 10 Cl :py -0.0050 0.9458 -4.7016 0.2580 0.2551 10.5956 -0.4760 11 Cl :py 0.0002 0.0256 5.3434 -0.2241 0.0579 -15.9854 0.4267 12 Cl :py 0.0015 -0.0236 -8.5196 0.3609 -0.3106 26.5102 -0.4272 13 Cl :py 0.0008 0.0319 3.2885 0.1716 0.5387 -4.8354 0.2128 14 Cl :dyz -0.0028 -0.0061 0.0085 0.1422 -0.0998 -0.0345 -0.7372 15 Cl :dyz 0.0078 0.0043 -0.0284 -0.0143 -0.0743 0.0686 1.2936 16 Cl :dyz -0.0001 -0.0089 -0.0267 0.5187 -1.3263 -0.1491 1.0263 17 Cl :fxxy 0.0001 -0.0007 0.0178 0.0022 0.0085 -0.0684 0.0006 18 Cl :fyyy 0.0001 -0.0007 0.0178 0.0022 0.0085 -0.0684 0.0006 19 Cl :fyzz 0.0003 0.0011 0.0132 -0.0106 -0.0127 -0.0649 -0.0093 20 Cl :fxxy 0.0001 0.0031 1.1462 -0.0472 0.0499 -3.6324 0.0221 21 Cl :fyyy 0.0001 0.0031 1.1462 -0.0472 0.0499 -3.6324 0.0221 22 Cl :fyzz -0.0000 0.0075 1.1432 -0.0348 0.1313 -3.6190 0.1924 23 Cl :g500 -0.0008 -0.0009 0.0041 0.0022 0.0188 -0.0075 -0.2461 24 Cl :g500 -0.0008 -0.0009 0.0041 0.0022 0.0188 -0.0075 -0.2461 25 Cl :g500 -0.0008 -0.0011 0.0073 0.0078 0.0073 -0.0193 -0.2358 Orbital 8 9 10 11 12 1 H :py -0.0000 -0.5189 2.1963 -0.3472 -0.3466 2 H :py 0.0000 1.9926 -8.4032 1.3437 1.4529 3 H :py -0.0000 -1.7946 1.5099 -0.3718 1.6207 4 H :dyz 0.0000 0.0192 -0.0265 0.0027 -0.1701 5 H :dyz 0.0000 -0.3154 0.1118 -0.0292 2.0255 6 H :fxxy 0.0016 -0.1952 0.8310 -0.1283 -0.1233 7 H :fyyy -0.0005 -0.1952 0.8310 -0.1283 -0.1233 8 H :fyzz -0.0000 -0.2335 0.8117 -0.1369 -0.0940 9 Cl :py -0.0000 0.2498 0.2510 0.9828 0.1688 10 Cl :py -0.0000 0.7573 1.0121 4.5790 0.5279 11 Cl :py 0.0000 -0.9299 -1.8034 -11.3622 -1.0171 12 Cl :py 0.0000 1.2895 4.0450 30.8458 1.1460 13 Cl :py 0.0000 0.0818 -0.7203 -2.6534 -0.3696 14 Cl :dyz -0.0000 0.4434 -0.2959 0.0686 0.4457 15 Cl :dyz 0.0000 -0.6622 0.4331 -0.1138 -0.6919 16 Cl :dyz 0.0000 -1.3943 0.0985 -0.1106 1.2370 17 Cl :fxxy -0.0650 0.0141 -0.0098 -0.1860 -0.0242 18 Cl :fyyy 0.0217 0.0141 -0.0098 -0.1860 -0.0242 19 Cl :fyzz -0.0000 -0.0491 -0.0663 -0.1714 0.0727 20 Cl :fxxy 0.6501 -0.3189 -0.6620 -4.1927 -0.1437 21 Cl :fyyy -0.2167 -0.3189 -0.6620 -4.1927 -0.1437 22 Cl :fyzz -0.0000 0.6909 -0.0754 -4.2124 -1.2211 23 Cl :g500 -0.0026 0.1466 -0.0804 0.0215 0.1166 24 Cl :g500 0.0009 0.1466 -0.0804 0.0215 0.1166 25 Cl :g500 0.0000 0.1083 -0.0739 0.0152 0.1604 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy -0.0001 0.0026 0.0325 -0.1422 -0.0000 0.0137 0.0539 2 H :dxy 0.0045 -0.0281 -0.2055 1.1787 0.0000 -0.0400 -0.3315 3 H :fxyz -0.0010 -0.0028 0.0202 -0.0031 0.0000 0.0342 0.1436 4 Cl :dxy 0.1362 -0.9225 0.0544 -0.0215 0.0000 -0.3843 0.0005 5 Cl :dxy 0.1051 1.6113 -0.0770 0.0370 -0.0000 -2.4565 0.2810 6 Cl :dxy 0.9736 1.0286 0.0058 -0.2831 0.0000 -0.6021 0.1313 7 Cl :fxyz 0.0009 0.0007 -0.0952 -0.0432 0.0000 -0.0507 -0.5390 8 Cl :fxyz -0.0135 0.0448 0.9647 0.6490 -0.0000 0.0195 0.1832 9 Cl :g500 -0.0168 -0.2994 0.0146 -0.0068 -0.2887 0.4205 -0.1407 10 Cl :g500 -0.0168 -0.2994 0.0146 -0.0068 0.2887 0.4205 -0.1407 11 Cl :g500 -0.0136 -0.3006 0.0141 0.0323 0.0000 0.4571 0.5217 Orbital 8 9 10 1 H :dxy 0.0096 0.1226 -1.2437 2 H :dxy -0.3312 0.2677 0.7644 3 H :fxyz -0.0231 1.0935 0.1958 4 Cl :dxy 0.0072 0.0138 -0.3291 5 Cl :dxy -0.0852 0.1800 1.1441 6 Cl :dxy 0.0686 -0.0142 -0.1395 7 Cl :fxyz 1.1450 0.1556 -0.0456 8 Cl :fxyz -0.7745 0.2320 0.2142 9 Cl :g500 -0.0446 0.0118 -0.1055 10 Cl :g500 -0.0446 0.0118 -0.1055 11 Cl :g500 0.3480 -0.3924 -0.1901 Total CPU time used in SIRIUS : 1.41 seconds Total wall time used in SIRIUS : 0.37 seconds Date and time (Linux) : Wed Jan 22 19:14:36 2020 Host name : nazare070.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster MP2 energy : -460.4671133500115161 Iter. 1: Coupled cluster CC2 energy : -460.4670758830371255 Iter. 2: Coupled cluster CC2 energy : -460.4683177363601203 Iter. 3: Coupled cluster CC2 energy : -460.4684096361011143 Iter. 4: Coupled cluster CC2 energy : -460.4683661858106234 Iter. 5: Coupled cluster CC2 energy : -460.4683685243801392 Iter. 6: Coupled cluster CC2 energy : -460.4683697216887595 Iter. 7: Coupled cluster CC2 energy : -460.4683694165757970 Iter. 8: Coupled cluster CC2 energy : -460.4683693600409811 Iter. 9: Coupled cluster CC2 energy : -460.4683693755345075 Iter. 10: Coupled cluster CC2 energy : -460.4683693778448514 CC2 energy converged to within 0.10D-07 is -460.468369377845 Final 2-norm of the CC vector function: 1.08406474D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1114531371 Total MP2 energy: -460.4671133500 Total CC2 energy: -460.4683693778 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108415 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.173 Start vector guessed from diagonal ... selected element no.285 Start vector guessed from diagonal ... selected element no.239 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4645808077 12.6418868543 2 0.5129410480 13.9578359339 3 0.5569271720 15.1547592534 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.003788570166932 @@ 1 2 -459.955428329854328 @@ 1 3 -459.911442205876256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8293 % Double Excitation Contribution : 3.1707 % ||T1||/||T2|| : 5.5262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.909969 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.037449 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.041524 | | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.038286 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.036826 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.038286 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.036826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9148 Printed all single excitations greater than 0.196804 Printed all double excitations greater than 0.035613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4232 % Double Excitation Contribution : 2.5768 % ||T1||/||T2|| : 6.1488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.688926 | | 3 3 | 1 2 | 285 | | -0.688926 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047624 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197406 Printed all double excitations greater than 0.032105 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3201 % Double Excitation Contribution : 2.6799 % ||T1||/||T2|| : 6.0262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | 0.685918 | | 3 3 | 2 2 | 286 | | -0.685918 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.011893 | | 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.010444 | | 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.011069 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.015085 | | 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.015474 | | 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.009026 | | 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.008756 | | 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.014953 | | 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.011137 | | 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | 0.006949 | | 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.015313 | | 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.012764 | | 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.009317 | | 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | 0.008082 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.011893 | | 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.010444 | | 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.011069 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.015085 | | 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.015474 | | 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.009026 | | 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.008756 | | 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.014953 | | 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.011137 | | 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | -0.006949 | | 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.015313 | | 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.012764 | | 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.009317 | | 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | -0.008082 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.008040 | | 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.027559 | | 2 2 2 2 | 3 1 2 2 | 241 239 | 29159 | -0.008402 | | 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.012983 | | 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.011513 | | 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.020662 | | 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.016945 | | 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.011252 | | 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.017301 | | 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | 0.007413 | | 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.009237 | | 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.019101 | | 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.019101 | | 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.009704 | | 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.009704 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.008040 | | 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.027559 | | 3 3 3 3 | 3 1 2 2 | 287 285 | 41326 | 0.008402 | | 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.012983 | | 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.011513 | | 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.020662 | | 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.016945 | | 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.011252 | | 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.017301 | | 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | -0.007413 | | 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.009237 | | 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008694 | | 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.025733 | | 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.006613 | | 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.009953 | | 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.008609 | | 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.011802 | | 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.007072 | | 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.016840 | | 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.009836 | | 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | 0.009994 | | 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.007137 | | 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.008140 | | 1 2 2 1 | 9 2 2 5 | 167 94 | 61233 | -0.007055 | | 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.027902 | | 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.012446 | | 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.009148 | | 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.015841 | | 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.008565 | | 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | -0.007825 | | 1 1 2 2 | 9 3 2 2 | 167 161 | 61300 | -0.006855 | | 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.006604 | | 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | -0.010858 | | 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.017370 | | 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | 0.017845 | | 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008694 | | 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.025733 | | 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.006613 | | 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.009953 | | 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.027902 | | 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.012446 | | 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.009148 | | 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.015841 | | 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.008609 | | 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.011802 | | 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.007072 | | 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.016840 | | 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.009836 | | 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | 0.009994 | | 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.007137 | | 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.008140 | | 1 3 3 1 | 9 2 2 5 | 189 94 | 90114 | 0.007055 | | 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | -0.017845 | | 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.008565 | | 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | -0.007825 | | 1 1 3 3 | 9 3 2 2 | 189 183 | 90203 | 0.006855 | | 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.006604 | | 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | -0.010858 | | 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.017370 | | 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.014750 | | 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.007842 | | 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.009066 | | 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.014750 | | 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.007842 | | 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.009066 | | 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.012216 | | 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.008722 | | 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.008722 | | 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.012216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.197302 Printed all double excitations greater than 0.006548 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.173 Start vector guessed from diagonal ... selected element no.285 Start vector guessed from diagonal ... selected element no.239 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3853123101 10.4848813119 2 0.4794690086 13.0470154109 3 0.4997264578 13.5982486419 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.083057067709262 @@ 1 2 -459.988900369205055 @@ 1 3 -459.968642920089849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3084 % Double Excitation Contribution (+/-): 0.1972 % / 0.4945 % ||T1||/||T2|| : 11.9827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.829022 | | 1 1 | 2 5 | 174 | | 0.329095 | | 1 1 | 3 5 | 175 | | -0.274164 | | 1 1 | 4 5 | 176 | | -0.316541 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004725 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.012008 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.006450 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.013653 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.012935 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.009739 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.006912 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.007439 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.007119 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | 0.004125 | | 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.004891 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.004356 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.004022 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.003927 | | 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.003465 | | 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.004590 | | 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.004772 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.005046 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.004623 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.004453 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005050 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.006854 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.006691 | | 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.004173 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.003447 | | 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.008516 | | 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.004220 | | 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.004511 | | 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.003779 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.005174 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.007822 | | 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.003524 | | 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.005464 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009485 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.015715 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (+) 29050 | -0.003516 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.005369 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004070 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.006824 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (+) 28811 | 0.003562 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.005947 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.004494 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.005215 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.012690 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.013808 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.004974 | | 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | 0.003761 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | -0.006270 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.006669 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | -0.003726 | | 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.004621 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.003830 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.003714 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005262 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.008402 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.006640 | | 2 1 2 1 | 1 8 2 5 | 239 180 | (-) 28621 | 0.003351 | | 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | 0.003452 | | 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | -0.003852 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009485 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.015715 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (+) 41171 | -0.003516 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.005369 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004070 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.006824 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (+) 40886 | 0.003562 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.005947 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.004494 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.005215 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.012690 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.013808 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.004974 | | 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | 0.003761 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | -0.006270 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.006669 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | -0.003726 | | 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.004621 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.003830 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.003714 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005262 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.008402 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.006640 | | 3 1 3 1 | 1 8 2 5 | 285 180 | (-) 40650 | 0.003351 | | 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | 0.003452 | | 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | -0.003852 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004190 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.005835 | | 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.003414 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.003714 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.004215 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | 0.003702 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.006034 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.004215 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005262 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.006034 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.005736 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.005736 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004190 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.004215 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005262 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.006034 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.005835 | | 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.003414 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.003714 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.004215 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | 0.003702 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.006034 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.005736 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.005736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199307 Printed all double excitations greater than 0.003327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3258 % Double Excitation Contribution (+/-): 0.2663 % / 0.4078 % ||T1||/||T2|| : 12.1381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.670006 | | 3 3 | 1 2 | 285 | | 0.670006 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.028881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1653 % Double Excitation Contribution (+/-): 0.2181 % / 0.6166 % ||T1||/||T2|| : 10.8998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.682325 | | 3 3 | 1 2 | 285 | | 0.682325 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.035556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.018272 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3015160965 8.2046703485 2 0.4293874750 11.6842275578 3 0.4767379440 12.9726993611 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.166853281303077 @@ 2 2 -460.038981902823252 @@ 2 3 -459.991631433866871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6221 % Double Excitation Contribution : 3.3779 % ||T1||/||T2|| : 5.3483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.915547 | | 1 2 | 2 2 | 160 | | 0.217679 | | 1 2 | 4 2 | 162 | | -0.232788 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.047823 | | 2 2 1 2 | 21 4 3 1 | 67 219 | 48681 | -0.038236 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.037461 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.053573 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.043347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196593 Printed all double excitations greater than 0.036758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6945 % Double Excitation Contribution : 3.3055 % ||T1||/||T2|| : 5.4086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.270416 | | 1 2 | 2 2 | 160 | | -0.632873 | | 1 2 | 3 2 | 161 | | 0.679917 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.049196 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.036733 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.042230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196667 Printed all double excitations greater than 0.036362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7502 % Double Excitation Contribution : 3.2498 % ||T1||/||T2|| : 5.4563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.703582 | | 1 2 | 3 2 | 161 | | 0.675823 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.041584 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.054936 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.038070 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.048644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196723 Printed all double excitations greater than 0.036055 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2799245608 7.6171347733 2 0.4065876743 11.0638134193 3 0.4681957771 12.7402551759 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.188444817062475 @@ 2 2 -460.061781703585950 @@ 2 3 -460.000173600752248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0750 % Double Excitation Contribution (+/-): 0.2298 % / 0.6952 % ||T1||/||T2|| : 10.3495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.889861 | | 1 2 | 2 2 | 160 | | 0.284620 | | 1 2 | 4 2 | 162 | | -0.272865 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.020447 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.025652 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.019760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.019235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0869 % Double Excitation Contribution (+/-): 0.2533 % / 0.6598 % ||T1||/||T2|| : 10.4171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.339188 | | 1 2 | 2 2 | 160 | | -0.575259 | | 1 2 | 3 2 | 161 | | 0.711992 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.004072 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | -0.005929 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004268 | | 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | 0.005333 | | 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004988 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.004441 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007676 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | 0.005343 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | 0.009313 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004008 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.004988 | | 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | 0.004713 | | 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.003942 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.011712 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.011585 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.008578 | | 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.004599 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.009377 | | 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.006368 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.005950 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.007952 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.012889 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | -0.005774 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.007340 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.004864 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.006725 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.015906 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.006096 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.012504 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.004476 | | 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.005488 | | 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.006330 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.005661 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.004675 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.013553 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | -0.005639 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | 0.007355 | | 2 2 1 2 | 5 8 3 1 | 51 223 | (+) 49557 | -0.003863 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.009041 | | 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.008774 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006656 | | 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.005355 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.007350 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.004990 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.006439 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004116 | | 2 2 1 2 | 13 11 5 1 | 105 226 | (-) 50280 | 0.004534 | | 2 2 1 2 | 11 12 4 1 | 80 227 | (+) 50478 | 0.004267 | | 2 2 1 2 | 13 12 4 1 | 82 227 | (+) 50480 | 0.004103 | | 2 2 1 2 | 23 15 3 1 | 69 230 | (+) 51136 | -0.005999 | | 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | 0.004976 | | 2 2 1 2 | 1 15 4 1 | 70 230 | (+) 51137 | 0.005434 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.004924 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.005718 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.016202 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006286 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.007539 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.013060 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.015690 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.005757 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.006458 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.006772 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.006728 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.010633 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.011128 | | 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | 0.004475 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.011705 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.010565 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005303 | | 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | 0.005352 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.009893 | | 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | 0.004406 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.007601 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.004601 | | 1 2 2 2 | 39 6 2 1 | 197 221 | (-) 49257 | 0.004008 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007477 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.015389 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | -0.005962 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | 0.008137 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | 0.006453 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.005330 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.009487 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006395 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.011869 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.004151 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.004765 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005553 | | 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004308 | | 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.005073 | | 1 2 2 2 | 20 15 1 1 | 135 230 | (-) 51202 | 0.004390 | | 1 2 2 2 | 23 15 2 1 | 181 230 | (+) 51248 | -0.004430 | | 1 2 2 2 | 23 15 2 1 | 181 230 | (-) 51248 | 0.005477 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.013277 | | 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.006514 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006147 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004789 | | 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | 0.004011 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | -0.006453 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.005330 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.009487 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006395 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.011869 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.004765 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.004924 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.005718 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.007350 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.006069 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.004601 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.004151 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.006723 | | 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.003948 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.007437 | | 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | 0.005265 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | 0.006381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.003822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9935 % Double Excitation Contribution (+/-): 0.2766 % / 0.7299 % ||T1||/||T2|| : 9.9175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.736037 | | 1 2 | 3 2 | 161 | | 0.648116 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.021331 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.026440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020065 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3015160965 8.2046703485 2 0.4293874750 11.6842275578 3 0.4767379440 12.9726993611 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.166853281303133 @@ 3 2 -460.038981902823252 @@ 3 3 -459.991631433866928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6221 % Double Excitation Contribution : 3.3779 % ||T1||/||T2|| : 5.3483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.915547 | | 1 3 | 2 2 | 182 | | 0.217679 | | 1 3 | 4 2 | 184 | | -0.232788 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.053573 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.047823 | | 4 2 2 2 | 5 11 2 2 | 131 249 | 55435 | -0.038236 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.037461 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.043347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196593 Printed all double excitations greater than 0.036758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6945 % Double Excitation Contribution : 3.3055 % ||T1||/||T2|| : 5.4086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.270416 | | 1 3 | 2 2 | 182 | | -0.632873 | | 1 3 | 3 2 | 183 | | 0.679917 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.036733 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.042230 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.049196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196667 Printed all double excitations greater than 0.036362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7502 % Double Excitation Contribution : 3.2498 % ||T1||/||T2|| : 5.4563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.703582 | | 1 3 | 3 2 | 183 | | 0.675823 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.041584 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.048644 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.038070 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.054936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196723 Printed all double excitations greater than 0.036055 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2799245608 7.6171347733 2 0.4065876743 11.0638134193 3 0.4681957771 12.7402551759 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.188444817062475 @@ 3 2 -460.061781703586007 @@ 3 3 -460.000173600752248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0750 % Double Excitation Contribution (+/-): 0.2298 % / 0.6952 % ||T1||/||T2|| : 10.3495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.889861 | | 1 3 | 2 2 | 182 | | 0.284620 | | 1 3 | 4 2 | 184 | | -0.272865 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.025652 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.020447 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.019760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.019235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0869 % Double Excitation Contribution (+/-): 0.2533 % / 0.6598 % ||T1||/||T2|| : 10.4171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.339188 | | 1 3 | 2 2 | 182 | | -0.575259 | | 1 3 | 3 2 | 183 | | 0.711992 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.004072 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | -0.005929 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | -0.006453 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.005330 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.009487 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006395 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.011869 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.004765 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.004924 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.005718 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004268 | | 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004988 | | 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | 0.005333 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.004441 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007676 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | 0.005343 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | 0.009313 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004008 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.004988 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.006069 | | 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | 0.004713 | | 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.003942 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.016202 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006286 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.007539 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.012889 | | 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.007340 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.006725 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.013277 | | 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.006514 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006147 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.009893 | | 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | 0.004406 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.007601 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.004601 | | 3 2 1 2 | 15 14 2 2 | 38 252 | (-) 56011 | 0.004008 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.015906 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.006096 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.012504 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.004476 | | 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.005488 | | 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.006330 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.005661 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.004675 | | 3 2 1 2 | 23 15 5 2 | 115 253 | (+) 56311 | -0.003863 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.004765 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004789 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.004990 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.006439 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004116 | | 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | 0.004011 | | 3 2 1 2 | 22 23 1 2 | 22 261 | (-) 58002 | 0.004390 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.011712 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.011585 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.008578 | | 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.004599 | | 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.005355 | | 4 2 2 2 | 7 22 2 2 | 133 260 | (+) 57890 | -0.005999 | | 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | 0.004976 | | 4 2 2 2 | 8 22 2 2 | 134 260 | (+) 57891 | 0.005434 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.015690 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.006458 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.006728 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.009377 | | 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.006368 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.005950 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.010633 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.011128 | | 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | 0.004475 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.011705 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.010565 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005303 | | 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | 0.005352 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.015389 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | 0.008137 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.013553 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | -0.005639 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | 0.007355 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.009041 | | 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.008774 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006656 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | -0.006453 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.005330 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.009487 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006395 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.011869 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.004151 | | 1 2 3 2 | 35 18 2 2 | 215 256 | (-) 57080 | 0.004534 | | 1 2 3 2 | 7 19 1 2 | 144 257 | (+) 57232 | 0.004267 | | 1 2 3 2 | 9 19 1 2 | 146 257 | (+) 57234 | 0.004103 | | 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004308 | | 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.005073 | | 1 2 3 2 | 19 22 2 2 | 199 260 | (-) 57956 | 0.005477 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.004924 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.005718 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.004601 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.004151 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.013060 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.007952 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007477 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.003948 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.007350 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.007437 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005553 | | 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | 0.005265 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.006723 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.007350 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | 0.006381 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.005757 | | 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | 0.005774 | | 2 1 3 2 | 11 33 1 2 | 112 191 | (+) 96503 | 0.004430 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.006772 | | 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.004864 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | 0.005962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.003822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9935 % Double Excitation Contribution (+/-): 0.2766 % / 0.7299 % ||T1||/||T2|| : 9.9175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.736037 | | 1 3 | 3 2 | 183 | | 0.648116 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.021331 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.026440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020065 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5129410108 13.9578349228 2 0.5160693257 14.0429607008 3 0.5536134783 15.0645890631 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.955428367012246 @@ 4 2 -459.952300052136991 @@ 4 3 -459.914755899497663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9181 % Double Excitation Contribution : 3.0819 % ||T1||/||T2|| : 5.6078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.687143 | | 3 2 | 1 2 | 79 | | 0.687133 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050581 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.044419 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.044419 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196894 Printed all double excitations greater than 0.035111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0737 % Double Excitation Contribution : 2.9263 % ||T1||/||T2|| : 5.7596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.683710 | | 3 2 | 1 2 | 79 | | -0.683710 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.041800 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.041800 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.041800 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.041800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.197052 Printed all double excitations greater than 0.034213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2812 % Double Excitation Contribution : 2.7188 % ||T1||/||T2|| : 5.9817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | -0.681056 | | 3 2 | 2 2 | 80 | | 0.681048 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.007979 | | 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.007979 | | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010385 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.009112 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010385 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.009112 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.008370 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.011839 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.006848 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.027869 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.009852 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.012452 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.027869 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.012452 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.007162 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.009154 | | 1 2 3 1 | 30 2 1 5 | 167 94 | 20906 | -0.006942 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.015687 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.009154 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.015687 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.027870 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.009154 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.012453 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.015687 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.008370 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.011839 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.007162 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.006848 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.027870 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.009154 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.009852 | | 3 1 1 2 | 2 31 5 2 | 94 189 | 42018 | 0.006942 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.012453 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.015687 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.009116 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.007777 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.006742 | | 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.010765 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007306 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007306 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.009116 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.009117 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.007777 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.007777 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.009116 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.007777 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.006742 | | 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.010765 | | 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.007306 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.006742 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.006742 | | 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.010765 | | 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.010765 | | 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.007306 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.008986 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.014392 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.014532 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.014764 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.009181 | | 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.007885 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.008986 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.015003 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.008804 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.010784 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.012380 | | 4 1 1 1 | 2 41 1 4 | 2 170 | 74574 | -0.007077 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.014103 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.009344 | | 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.007528 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.006711 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.012141 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.010354 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.014638 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.007797 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.008502 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.027446 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009778 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.008270 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.013596 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.012141 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.008148 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.008863 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.006960 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.014638 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.007796 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.008986 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.008502 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.011608 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.010292 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.010788 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.014638 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.007797 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.018336 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009778 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.011640 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.012141 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.009264 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.007801 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.012141 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.008501 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.008501 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.014392 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.014532 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.014764 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.009181 | | 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.007885 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.008986 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.008270 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.013597 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.012142 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.008148 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.015003 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.008804 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.010784 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.012380 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.009264 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.007801 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.012142 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.012141 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.010355 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.018336 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009777 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.008863 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.006961 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.011609 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.010292 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.010788 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.014638 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.007797 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.011640 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.012142 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.027447 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009777 | | 2 3 3 3 | 12 4 1 1 | 113 265 | 88650 | 0.007077 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.014103 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.009344 | | 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.007528 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.006711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.197262 Printed all double excitations greater than 0.006596 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4997259887 13.5982358770 2 0.5172741344 14.0757452128 3 0.5297848811 14.4161799486 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.968643389190106 @@ 4 2 -459.951095243452130 @@ 4 3 -459.938584496730243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1653 % Double Excitation Contribution (+/-): 0.2181 % / 0.6166 % ||T1||/||T2|| : 10.8998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.682323 | | 3 2 | 1 2 | 79 | | 0.682323 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.019285 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.019284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.018272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0385 % Double Excitation Contribution (+/-): 0.2288 % / 0.7327 % ||T1||/||T2|| : 10.1492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.691513 | | 3 2 | 1 2 | 79 | | 0.691520 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024291 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2943 % Double Excitation Contribution (+/-): 0.1755 % / 0.5302 % ||T1||/||T2|| : 11.8618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.676308 | | 3 2 | 2 2 | 80 | | 0.676307 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003805 | | 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.003482 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003804 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005058 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.004411 | | 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.003483 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005058 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.004410 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003980 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.008088 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.004792 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005513 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.012925 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.006024 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.003761 | | 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.004576 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.004026 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.007112 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005513 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.012925 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.004025 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.006024 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.007112 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003980 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.008088 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.003761 | | 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.004576 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.004792 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.004799 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | -0.003425 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | -0.004627 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | 0.003425 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.004948 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.003915 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.003423 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | 0.004469 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.004947 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.004512 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.003915 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.003424 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.003459 | | 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | 0.005300 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.003597 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | -0.004627 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.003459 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | -0.005907 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | 0.005300 | | 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.004036 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.003597 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.004799 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.008066 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.006601 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.004171 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006540 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006890 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007194 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.006908 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.003858 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004475 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | 0.003905 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.003821 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.004406 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.004050 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.006928 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.004102 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004309 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004934 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.003630 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.005731 | | 4 1 1 1 | 2 41 1 4 | 2 170 | (-) 74574 | 0.003538 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.005328 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004479 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.003770 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.004713 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.013167 | | 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | -0.003834 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.006119 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.004245 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004040 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004443 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.003425 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.004245 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006962 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005533 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.004979 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.005137 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006238 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.007185 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.003849 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008848 | | 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | -0.003988 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.003961 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | -0.004114 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.005625 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.005980 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.004171 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.004249 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.004719 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.008065 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.006601 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.004170 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006541 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006889 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007193 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.006908 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.003859 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004475 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | 0.003905 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.003821 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.004406 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.006119 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.004245 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.004050 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.006929 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.004103 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004309 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004934 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.003630 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.005731 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.004172 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.003770 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006962 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008847 | | 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | -0.003988 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004040 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004444 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.003424 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005533 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.004979 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.005137 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006238 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007185 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.003849 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.005625 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.005980 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.013166 | | 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | -0.003833 | | 2 3 3 3 | 12 4 1 1 | 113 265 | (-) 88650 | 0.003537 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.003961 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.005329 | | 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | 0.004114 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.003360 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -460.4683693778448514 Iter. 1: Coupled cluster CCSD energy : -460.4775674858834122 Iter. 2: Coupled cluster CCSD energy : -460.4822585491771179 Iter. 3: Coupled cluster CCSD energy : -460.4822351123268049 Iter. 4: Coupled cluster CCSD energy : -460.4822117920010669 Iter. 5: Coupled cluster CCSD energy : -460.4822228117035365 Iter. 6: Coupled cluster CCSD energy : -460.4822228042502275 CCSD energy converged to within 0.10D-07 is -460.482222804250 Final 2-norm of the CC vector function: 6.54221515D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1114531371 Total RSTAR energy: -460.4683693778 Total CCSD energy: -460.4822228043 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108415 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4615925981 12.5605735356 2 0.5098407780 13.8734732966 3 0.5521903374 15.0258634291 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.020630206140822 @@ 1 2 -459.972382026230150 @@ 1 3 -459.930032466810360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6319 % Double Excitation Contribution : 4.3681 % ||T1||/||T2|| : 4.6790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.898295 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.043586 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.051247 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.043859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9019 Printed all single excitations greater than 0.195583 Printed all double excitations greater than 0.041800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5455 % Double Excitation Contribution : 3.4545 % ||T1||/||T2|| : 5.2866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.684540 | | 3 3 | 1 2 | 285 | | -0.684540 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.052654 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.052654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196515 Printed all double excitations greater than 0.037173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2566 % Double Excitation Contribution : 3.7434 % ||T1||/||T2|| : 5.0708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | 0.680898 | | 3 3 | 2 2 | 286 | | -0.680898 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.015258 | | 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.013015 | | 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.013963 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.016305 | | 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.016234 | | 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.010062 | | 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009038 | | 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.014681 | | 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.010791 | | 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.016771 | | 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.013933 | | 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.007893 | | 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.009692 | | 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | 0.010246 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.015258 | | 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.013015 | | 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.013963 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.016305 | | 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.016234 | | 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.010062 | | 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009038 | | 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.014681 | | 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.010791 | | 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.016771 | | 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.013933 | | 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.007893 | | 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.009692 | | 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | -0.010246 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.009663 | | 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.032656 | | 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.013230 | | 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.010944 | | 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.021815 | | 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.019608 | | 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.013609 | | 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.020930 | | 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | 0.008536 | | 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.009866 | | 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.020313 | | 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.020313 | | 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.009747 | | 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.009747 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.009663 | | 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.032656 | | 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.013230 | | 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.010944 | | 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.021815 | | 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.019608 | | 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.013609 | | 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.020930 | | 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | -0.008536 | | 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.009866 | | 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008769 | | 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.031012 | | 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.009139 | | 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.012765 | | 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.008863 | | 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | -0.009387 | | 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.012140 | | 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.014507 | | 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.010243 | | 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.018441 | | 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.012581 | | 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | 0.012401 | | 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.008990 | | 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.032159 | | 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.015990 | | 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.010583 | | 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.019004 | | 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.011178 | | 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.013234 | | 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | -0.009953 | | 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | 0.009287 | | 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.008898 | | 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | -0.011701 | | 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.020954 | | 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | 0.021005 | | 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008769 | | 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.031012 | | 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.009139 | | 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.012765 | | 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.008863 | | 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | 0.009387 | | 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.032159 | | 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.015990 | | 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.010583 | | 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.019004 | | 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.012140 | | 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.014507 | | 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.010243 | | 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.018441 | | 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.012581 | | 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | 0.012401 | | 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.008990 | | 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | -0.021005 | | 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.011178 | | 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.013234 | | 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | -0.009953 | | 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | 0.009287 | | 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.008898 | | 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | -0.011701 | | 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.020954 | | 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.020778 | | 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.011933 | | 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | 0.008204 | | 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.012706 | | 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.020778 | | 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.011933 | | 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | -0.008204 | | 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.012706 | | 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.016560 | | 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.008588 | | 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.008588 | | 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.012003 | | 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.012003 | | 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.016560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196221 Printed all double excitations greater than 0.007739 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3820070290 10.3949400364 2 0.4776793597 12.9983165863 3 0.4973606167 13.5338708326 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.100215775273000 @@ 1 2 -460.004543444538399 @@ 1 3 -459.984862187526687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0837 % Double Excitation Contribution (+/-): 0.1967 % / 0.7196 % ||T1||/||T2|| : 10.3988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.824963 | | 1 1 | 2 5 | 174 | | 0.331792 | | 1 1 | 3 5 | 175 | | -0.276797 | | 1 1 | 4 5 | 176 | | -0.319691 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004698 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.013137 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.005650 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.015667 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.015372 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.008982 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.009054 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.008935 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.004178 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.006898 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | 0.004738 | | 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.004367 | | 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.006465 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.006164 | | 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004370 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.004697 | | 1 1 1 1 | 2 3 5 4 | 174 132 | (-) 15183 | -0.003846 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.005519 | | 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.004216 | | 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.005232 | | 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.006565 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.007262 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.005538 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.004836 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005634 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.007758 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.006284 | | 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.006106 | | 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.010055 | | 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.005408 | | 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.005818 | | 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004587 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.006090 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.009489 | | 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.004197 | | 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.006350 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.008256 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.016746 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.006652 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004288 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.008467 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.007356 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.005422 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.006540 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.013199 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.014586 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.007763 | | 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | 0.003912 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | -0.006175 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.006907 | | 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | 0.004115 | | 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.004629 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.005260 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005563 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.008311 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.006803 | | 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | -0.003945 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.008256 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.016746 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.006652 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004288 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.008467 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.007356 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.005422 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.006540 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.013199 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.014586 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.007763 | | 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | 0.003912 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | -0.006175 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.006907 | | 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | 0.004115 | | 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.004629 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.005260 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005563 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.008311 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.006803 | | 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | -0.003945 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004684 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.008076 | | 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.005312 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.005018 | | 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004069 | | 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.003939 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.004545 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | 0.005984 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.006735 | | 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | -0.004482 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.004545 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005563 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.006735 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.008009 | | 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.004494 | | 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | -0.004998 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.008009 | | 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.004998 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004684 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.004545 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005563 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.006735 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.008076 | | 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.005312 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.005018 | | 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004069 | | 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.003939 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.004545 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | 0.005984 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.006735 | | 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | -0.004482 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.008009 | | 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.004998 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.008009 | | 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.004494 | | 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | 0.004998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.003829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1737 % Double Excitation Contribution (+/-): 0.2896 % / 0.5367 % ||T1||/||T2|| : 10.9555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.662316 | | 3 3 | 1 2 | 285 | | 0.662316 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.030471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.199172 Printed all double excitations greater than 0.018180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9833 % Double Excitation Contribution (+/-): 0.1991 % / 0.8176 % ||T1||/||T2|| : 9.8670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.678126 | | 3 3 | 1 2 | 285 | | 0.678126 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.037987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020166 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2988472525 8.1320474081 2 0.4267411980 11.6122186975 3 0.4749016880 12.9227322935 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.183375551740482 @@ 2 2 -460.055481606233172 @@ 2 3 -460.007321116274568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3812 % Double Excitation Contribution : 4.6188 % ||T1||/||T2|| : 4.5443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.902282 | | 1 2 | 2 2 | 160 | | 0.230788 | | 1 2 | 4 2 | 162 | | -0.239283 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.044438 | | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.057685 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.046017 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.055697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.195327 Printed all double excitations greater than 0.042983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7370 % Double Excitation Contribution : 4.2630 % ||T1||/||T2|| : 4.7389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.287931 | | 1 2 | 2 2 | 160 | | -0.608254 | | 1 2 | 3 2 | 161 | | 0.687916 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.057247 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.043249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.195691 Printed all double excitations greater than 0.041294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9554 % Double Excitation Contribution : 4.0446 % ||T1||/||T2|| : 4.8708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.712680 | | 1 2 | 3 2 | 161 | | 0.658339 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.041380 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.058682 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.052432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195914 Printed all double excitations greater than 0.040222 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2778367407 7.5603222987 2 0.4045934530 11.0095478990 3 0.4666875851 12.6992151830 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.204386063556854 @@ 2 2 -460.077629351230541 @@ 2 3 -460.015535219194192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8384 % Double Excitation Contribution (+/-): 0.1993 % / 0.9623 % ||T1||/||T2|| : 9.2244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.882337 | | 1 2 | 2 2 | 160 | | 0.293968 | | 1 2 | 4 2 | 162 | | -0.278156 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.024607 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.027386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9198 % Double Excitation Contribution (+/-): 0.2267 % / 0.8535 % ||T1||/||T2|| : 9.5696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.348731 | | 1 2 | 2 2 | 160 | | -0.558434 | | 1 2 | 3 2 | 161 | | 0.719721 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.005322 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | -0.007009 | | 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | -0.004186 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004324 | | 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | 0.005967 | | 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004883 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.008763 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | 0.004842 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | 0.010620 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.005047 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006347 | | 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | 0.005243 | | 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.004273 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.009463 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.011956 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.007937 | | 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.004697 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.011654 | | 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.006073 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.007762 | | 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.004638 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.006067 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.012163 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | -0.005266 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.006797 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.006732 | | 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.004160 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.015051 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.007774 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.011070 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.004973 | | 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.004966 | | 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.007400 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.007894 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.004977 | | 2 2 1 2 | 17 7 1 1 | 17 222 | (-) 49300 | -0.004805 | | 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004646 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.016085 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | -0.007044 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | 0.008395 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | 0.005217 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | 0.004701 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.008283 | | 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.007552 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.007134 | | 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.005870 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.008230 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.004384 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.006954 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004481 | | 2 2 1 2 | 22 15 3 1 | 68 230 | (-) 51135 | 0.004459 | | 2 2 1 2 | 23 15 3 1 | 69 230 | (+) 51136 | -0.005822 | | 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | 0.005228 | | 2 2 1 2 | 1 15 4 1 | 70 230 | (+) 51137 | 0.005426 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.006290 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007614 | | 2 2 1 2 | 5 19 5 1 | 97 234 | (-) 52056 | -0.004707 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.016039 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.005173 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.008310 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.012193 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.015678 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.004611 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.005972 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.006516 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.007131 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.008525 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.013017 | | 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | 0.006005 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.011594 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.012760 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005421 | | 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | 0.007395 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.012451 | | 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | 0.004292 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.009854 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.006636 | | 1 2 2 2 | 39 6 2 1 | 197 221 | (-) 49257 | 0.004792 | | 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | -0.004445 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006747 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.017134 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | -0.005378 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | 0.009003 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | -0.005217 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | 0.006686 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.005018 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.010686 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006013 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.013748 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.005600 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.005794 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005250 | | 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004406 | | 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004537 | | 1 2 2 2 | 20 15 1 1 | 135 230 | (-) 51202 | 0.004463 | | 1 2 2 2 | 23 15 2 1 | 181 230 | (+) 51248 | -0.004370 | | 1 2 2 2 | 23 15 2 1 | 181 230 | (-) 51248 | 0.005529 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.013813 | | 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.006052 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006522 | | 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.004160 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004718 | | 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | 0.005513 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.004311 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | -0.006686 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.005018 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.010686 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006013 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.013748 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.005794 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.006290 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007614 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.008230 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.007001 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | 0.004196 | | 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | 0.004198 | | 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.004638 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.006636 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.005600 | | 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004445 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.007364 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | -0.004678 | | 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.004160 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | 0.005217 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.008495 | | 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | 0.005557 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | -0.004158 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | 0.007077 | | 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.004160 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | 0.005217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.004157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8361 % Double Excitation Contribution (+/-): 0.2435 % / 0.9204 % ||T1||/||T2|| : 9.2151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.743852 | | 1 2 | 3 2 | 161 | | 0.635827 | +-----------------------------------------------------------------------------+ | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.028190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021577 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2988472525 8.1320474081 2 0.4267411980 11.6122186975 3 0.4749016880 12.9227322935 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.183375551740312 @@ 3 2 -460.055481606233116 @@ 3 3 -460.007321116274511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3812 % Double Excitation Contribution : 4.6188 % ||T1||/||T2|| : 4.5443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.902282 | | 1 3 | 2 2 | 182 | | 0.230788 | | 1 3 | 4 2 | 184 | | -0.239283 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.044438 | | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.055697 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.057685 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.046017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.195327 Printed all double excitations greater than 0.042983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7370 % Double Excitation Contribution : 4.2630 % ||T1||/||T2|| : 4.7389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.287931 | | 1 3 | 2 2 | 182 | | -0.608254 | | 1 3 | 3 2 | 183 | | 0.687916 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.043249 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.057247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.195691 Printed all double excitations greater than 0.041294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9554 % Double Excitation Contribution : 4.0446 % ||T1||/||T2|| : 4.8708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.712680 | | 1 3 | 3 2 | 183 | | 0.658339 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.041380 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.052432 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.058682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195914 Printed all double excitations greater than 0.040222 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2778367407 7.5603222987 2 0.4045934530 11.0095478990 3 0.4666875851 12.6992151830 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.204386063556683 @@ 3 2 -460.077629351230428 @@ 3 3 -460.015535219194192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8384 % Double Excitation Contribution (+/-): 0.1993 % / 0.9623 % ||T1||/||T2|| : 9.2244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.882337 | | 1 3 | 2 2 | 182 | | 0.293968 | | 1 3 | 4 2 | 184 | | -0.278156 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.027386 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.024607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9198 % Double Excitation Contribution (+/-): 0.2267 % / 0.8535 % ||T1||/||T2|| : 9.5696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.348731 | | 1 3 | 2 2 | 182 | | -0.558434 | | 1 3 | 3 2 | 183 | | 0.719721 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.005322 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | -0.007009 | | 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | -0.004186 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | -0.006686 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.005018 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.010686 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006013 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.013748 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.005794 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.006290 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007614 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004324 | | 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004883 | | 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | 0.005967 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.008763 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | 0.004842 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | 0.010620 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.005047 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006347 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.007001 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | 0.004196 | | 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | 0.004198 | | 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | 0.005243 | | 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.004273 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.016039 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.005173 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.008310 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.012163 | | 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.006797 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.006732 | | 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.004160 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.013813 | | 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.006052 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006522 | | 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.004160 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.012451 | | 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | 0.004292 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.009854 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.006636 | | 3 2 1 2 | 15 14 2 2 | 38 252 | (-) 56011 | 0.004792 | | 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | 0.004445 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.015051 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.007774 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.011070 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.004973 | | 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.004966 | | 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.007400 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.007894 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.004977 | | 3 2 1 2 | 12 14 4 2 | 81 252 | (-) 56054 | -0.004805 | | 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004646 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.005794 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004718 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.004384 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.006954 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004481 | | 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | 0.005513 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.004311 | | 3 2 1 2 | 22 23 1 2 | 22 261 | (-) 58002 | 0.004463 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.009463 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.011956 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.007937 | | 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.004697 | | 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.005870 | | 4 2 2 2 | 6 22 2 2 | 132 260 | (-) 57889 | 0.004459 | | 4 2 2 2 | 7 22 2 2 | 133 260 | (+) 57890 | -0.005822 | | 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | 0.005228 | | 4 2 2 2 | 8 22 2 2 | 134 260 | (+) 57891 | 0.005426 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.015678 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.005972 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.007131 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.011654 | | 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.006073 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.007762 | | 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.004638 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.008525 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.013017 | | 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | 0.006005 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.011594 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.012760 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005421 | | 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | 0.007395 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.017134 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | 0.009003 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | -0.005217 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.016085 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | -0.007044 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | 0.008395 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | 0.005217 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | 0.004701 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.008283 | | 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.007552 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.007134 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | -0.006686 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.005018 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.010686 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006013 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.013748 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.005600 | | 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004406 | | 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004537 | | 1 2 3 2 | 19 22 2 2 | 199 260 | (-) 57956 | 0.005529 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.006290 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007614 | | 1 3 3 3 | 24 3 1 1 | 161 264 | (-) 58810 | -0.004707 | | 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.004638 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.006636 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.005600 | | 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004445 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | 0.005217 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.012193 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.006067 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006747 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.008230 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.008495 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005250 | | 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | 0.005557 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | 0.004158 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.007364 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.008230 | | 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.004160 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | 0.007077 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.004611 | | 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | 0.005266 | | 2 1 3 2 | 11 33 1 2 | 112 191 | (+) 96503 | 0.004370 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.006516 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | 0.005378 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | 0.004678 | | 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.004160 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | 0.005217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.004157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8361 % Double Excitation Contribution (+/-): 0.2435 % / 0.9204 % ||T1||/||T2|| : 9.2151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.743852 | | 1 3 | 3 2 | 183 | | 0.635827 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.028190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021577 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5098405346 13.8734666722 2 0.5128420370 13.9551417075 3 0.5479583877 14.9107062177 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.972382269672607 @@ 4 2 -459.969380767262578 @@ 4 3 -459.934264416591304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9357 % Double Excitation Contribution : 4.0643 % ||T1||/||T2|| : 4.8584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.682375 | | 3 2 | 1 2 | 79 | | 0.682375 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.057506 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.047474 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.047474 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.057506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195894 Printed all double excitations greater than 0.040320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1306 % Double Excitation Contribution : 3.8694 % ||T1||/||T2|| : 4.9843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.678200 | | 3 2 | 1 2 | 79 | | -0.678200 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.044548 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044548 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.044548 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.044548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.196092 Printed all double excitations greater than 0.039342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0706 % Double Excitation Contribution : 3.9294 % ||T1||/||T2|| : 4.9446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | -0.674169 | | 3 2 | 2 2 | 80 | | 0.674170 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.007955 | | 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.007955 | | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009899 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010776 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009899 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010776 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.011615 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.014421 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.009757 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.033102 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.012528 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016298 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.033102 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016298 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.008013 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.011750 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.019015 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.011750 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.019015 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.033102 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.011750 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016298 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.019015 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.011615 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.014421 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.008013 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.009757 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.033102 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.011750 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.012528 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016298 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.019015 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.014960 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.011042 | | 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.010500 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.009185 | | 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.011717 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.014960 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.014960 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.011042 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.011042 | | 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.010500 | | 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.010500 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.014960 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.011042 | | 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.010500 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.009185 | | 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.011717 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.009185 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.009185 | | 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.011717 | | 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.011717 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012113 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.013836 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.013703 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.014990 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.008641 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.009361 | | 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.009556 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012113 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.016148 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.010116 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.010526 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.013743 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.014223 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.009309 | | 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.008216 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.017031 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011520 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.021131 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012063 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.008641 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.010044 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.034297 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.008892 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.011056 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.016052 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.017031 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011531 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.008807 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.021131 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012063 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.008641 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012113 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.010044 | | 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.008304 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.015360 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.013410 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.013929 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.021131 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012063 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.018471 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.008892 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.011582 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.017031 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.017031 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.010044 | | 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.008304 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.010044 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.013836 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.013703 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.014990 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.008641 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.009361 | | 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.009556 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012113 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.011056 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.016052 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.017031 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011531 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.016148 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.010116 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.010526 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.013743 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.017031 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.017031 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011520 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.018471 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.008892 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.008807 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.015359 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.013410 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.013929 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.021131 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012063 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.011582 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.017031 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.034297 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.008892 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.014223 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.009309 | | 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.008216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196031 Printed all double excitations greater than 0.007929 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4973596879 13.5338455572 2 0.5135124230 13.9733838395 3 0.5257802688 14.3072089037 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.984863116379472 @@ 4 2 -459.968710381227424 @@ 4 3 -459.956442535472547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9833 % Double Excitation Contribution (+/-): 0.1991 % / 0.8176 % ||T1||/||T2|| : 9.8669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.678129 | | 3 2 | 1 2 | 79 | | 0.678129 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.021009 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.021009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7932 % Double Excitation Contribution (+/-): 0.2096 % / 0.9972 % ||T1||/||T2|| : 9.0478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.689142 | | 3 2 | 1 2 | 79 | | 0.689142 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.027648 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.027648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0654 % Double Excitation Contribution (+/-): 0.1607 % / 0.7740 % ||T1||/||T2|| : 10.2953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.672213 | | 3 2 | 2 2 | 80 | | 0.672214 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005357 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005406 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005357 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005406 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004833 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.008704 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.005906 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005211 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.016492 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008216 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.004152 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.003997 | | 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005167 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.005493 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008995 | | 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | 0.004327 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005211 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.016492 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.005493 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008216 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008995 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.004152 | | 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | -0.004327 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004833 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.008704 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.003997 | | 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005167 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.005906 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005234 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | -0.004698 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.008585 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.005871 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.005991 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.008585 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.004871 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.005871 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.005991 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.004907 | | 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | 0.005965 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.003926 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | -0.004698 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.004907 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | -0.005636 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | 0.005965 | | 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.004267 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.003926 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005234 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.007512 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.006496 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.004350 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.005715 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006767 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006694 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.007243 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.004455 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004777 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.004743 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.006040 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.007839 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.004940 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004988 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006631 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.004803 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004600 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.005691 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.016272 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.007127 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.005766 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.004013 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004256 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004695 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.005036 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005564 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.007712 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.006797 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.006893 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006283 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.010854 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005971 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.009437 | | 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | -0.004098 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.003887 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.005866 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.008625 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.005036 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.005691 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.007512 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.006496 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.004350 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.005715 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006767 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006694 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.007243 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.004455 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004777 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.004743 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.006040 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.007127 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.005766 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.004013 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.007839 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.004940 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004988 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006631 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005564 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.009436 | | 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | -0.004098 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004256 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004695 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.007712 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.006797 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.006893 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006283 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.010854 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005971 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.005866 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.008625 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.016272 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.003887 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.004803 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.199063 Printed all double excitations greater than 0.003867 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -460.4822228042502275 Iter. 1: Coupled cluster CC3 energy : -460.4930807541148283 Iter. 2: Coupled cluster CC3 energy : -460.4934457882195034 Iter. 3: Coupled cluster CC3 energy : -460.4936239463862080 Iter. 4: Coupled cluster CC3 energy : -460.4936321295752464 Iter. 5: Coupled cluster CC3 energy : -460.4936279151056624 Iter. 6: Coupled cluster CC3 energy : -460.4936280914835152 Iter. 7: Coupled cluster CC3 energy : -460.4936282283957780 Iter. 8: Coupled cluster CC3 energy : -460.4936281894667331 Iter. 9: Coupled cluster CC3 energy : -460.4936281928930839 CC3 energy converged to within 0.10D-07 is -460.493628192893 Final 2-norm of the CC vector function: 3.11720121D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1114531371 Total RSTAR energy: -460.4822228043 Total CC3 energy: -460.4936281929 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108415 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.552190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4589824892 12.4895488587 2 0.5076243225 13.8131604745 3 0.5509209508 14.9913216611 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.034645703712840 @@ 1 2 -459.986003870369927 @@ 1 3 -459.942707242110941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6053 % Double Excitation Contribution : 5.3947 % ||T1||/||T2|| : 4.1877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.895730 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.051679 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.059086 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.050489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9006 Printed all single excitations greater than 0.194531 Printed all double excitations greater than 0.046453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8313 % Double Excitation Contribution : 4.1687 % ||T1||/||T2|| : 4.7946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.682316 | | 3 3 | 1 2 | 285 | | -0.682316 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059501 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.195787 Printed all double excitations greater than 0.040835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5971 % Double Excitation Contribution : 4.4029 % ||T1||/||T2|| : 4.6596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | 0.678835 | | 3 3 | 2 2 | 286 | | -0.678835 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.016946 | | 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.014502 | | 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.015235 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.020316 | | 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.018372 | | 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.011291 | | 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009646 | | 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.017632 | | 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.012057 | | 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.019479 | | 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.015391 | | 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.008654 | | 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.010485 | | 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | 0.011017 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.016946 | | 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.014502 | | 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.015235 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.020316 | | 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.018372 | | 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.011291 | | 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009646 | | 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.017632 | | 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.012057 | | 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.019479 | | 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.015391 | | 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.008654 | | 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.010485 | | 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | -0.011017 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.010888 | | 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.037333 | | 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.013396 | | 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.012442 | | 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.024116 | | 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.020742 | | 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.014040 | | 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.021715 | | 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | 0.008731 | | 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.010016 | | 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.024418 | | 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.024418 | | 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.010561 | | 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.010561 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.010888 | | 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.037333 | | 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.013396 | | 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.012442 | | 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.024116 | | 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.020742 | | 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.014040 | | 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.021715 | | 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | -0.008731 | | 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.010016 | | 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008846 | | 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.033473 | | 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.009570 | | 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.013167 | | 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.009224 | | 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | -0.010153 | | 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.013458 | | 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.016023 | | 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.011150 | | 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.019817 | | 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.013266 | | 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | 0.012768 | | 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.008530 | | 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.010085 | | 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.034888 | | 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.016671 | | 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.011843 | | 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.019737 | | 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.010145 | | 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.014675 | | 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.015946 | | 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | -0.008871 | | 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | -0.011662 | | 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | 0.010834 | | 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.009583 | | 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | -0.012375 | | 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.021917 | | 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | 0.021794 | | 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008846 | | 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.033473 | | 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.009570 | | 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.013167 | | 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.009224 | | 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | 0.010153 | | 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.034888 | | 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.016671 | | 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.011843 | | 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.019737 | | 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.013458 | | 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.016023 | | 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.011150 | | 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.019817 | | 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.013266 | | 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | 0.012768 | | 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.008530 | | 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.010085 | | 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | -0.021794 | | 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | -0.010145 | | 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.014675 | | 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.015946 | | 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | 0.008871 | | 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | -0.011662 | | 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | 0.010834 | | 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.009583 | | 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | -0.012375 | | 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.021917 | | 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.022457 | | 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.012506 | | 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | 0.009285 | | 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.013066 | | 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.022457 | | 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.012506 | | 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | -0.009285 | | 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.013066 | | 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.017164 | | 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.010013 | | 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.010013 | | 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.012462 | | 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.012462 | | 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.017164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195547 Printed all double excitations greater than 0.008393 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= 0.550921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458983 12.489572 2 0.507625 13.813173 3 0.550922 14.991344 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.942706404083253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6053 % Double Excitation Contribution : 5.3947 % ||T1||/||T2|| : 4.1877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.895730 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.051679 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.059086 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.050489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9006 Printed all single excitations greater than 0.194531 Printed all double excitations greater than 0.046453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8313 % Double Excitation Contribution : 4.1687 % ||T1||/||T2|| : 4.7946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.682317 | | 3 3 | 1 2 | 285 | | -0.682317 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059501 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.195787 Printed all double excitations greater than 0.040835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5970 % Double Excitation Contribution : 4.4030 % ||T1||/||T2|| : 4.6596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | 0.678836 | | 3 3 | 2 2 | 286 | | -0.678836 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.016946 | | 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.014502 | | 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | 0.015235 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.020316 | | 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.018372 | | 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.011291 | | 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009646 | | 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.017632 | | 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.012057 | | 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.019479 | | 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.015391 | | 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.008654 | | 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.010485 | | 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | 0.011017 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.016946 | | 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.014502 | | 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | -0.015235 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.020316 | | 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.018372 | | 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.011291 | | 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009646 | | 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.017632 | | 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.012057 | | 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.019479 | | 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.015391 | | 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.008654 | | 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.010485 | | 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | -0.011017 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.010887 | | 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.037333 | | 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.013396 | | 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | 0.012442 | | 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.024116 | | 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | -0.020742 | | 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.014040 | | 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.021715 | | 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | 0.008731 | | 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.010016 | | 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.024418 | | 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.024418 | | 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | -0.010561 | | 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | 0.010561 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.010887 | | 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.037333 | | 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.013396 | | 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | -0.012442 | | 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.024116 | | 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | 0.020742 | | 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.014040 | | 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.021715 | | 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | -0.008731 | | 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.010016 | | 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008846 | | 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.033473 | | 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.009570 | | 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.013167 | | 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.009224 | | 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | -0.010153 | | 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.013458 | | 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.016023 | | 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | 0.011150 | | 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | 0.019817 | | 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.013266 | | 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | 0.012768 | | 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.008530 | | 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.010085 | | 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | -0.034888 | | 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | 0.016671 | | 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.011843 | | 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.019737 | | 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.010145 | | 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.014675 | | 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.015946 | | 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | -0.008871 | | 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | -0.011662 | | 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | 0.010834 | | 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.009583 | | 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | -0.012375 | | 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.021917 | | 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | 0.021794 | | 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008846 | | 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.033473 | | 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.009570 | | 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.013167 | | 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.009224 | | 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | 0.010153 | | 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | 0.034888 | | 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | -0.016671 | | 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.011843 | | 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.019737 | | 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.013458 | | 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.016023 | | 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | -0.011150 | | 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | 0.019817 | | 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.013266 | | 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | 0.012768 | | 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.008530 | | 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.010085 | | 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | -0.021794 | | 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | -0.010145 | | 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.014675 | | 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.015946 | | 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | 0.008871 | | 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | -0.011662 | | 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | 0.010834 | | 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.009583 | | 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | -0.012375 | | 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.021917 | | 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | 0.022457 | | 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | -0.012506 | | 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | 0.009285 | | 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.013066 | | 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | -0.022457 | | 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | 0.012506 | | 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | -0.009285 | | 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.013066 | | 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | -0.017164 | | 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.010013 | | 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.010013 | | 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | -0.012462 | | 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | 0.012462 | | 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | 0.017164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195547 Printed all double excitations greater than 0.008393 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= 0.507625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459046 12.491268 2 0.507679 13.814650 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.985949114651476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6244 % Double Excitation Contribution : 5.3756 % ||T1||/||T2|| : 4.1955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.895834 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.051521 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.058958 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.050392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9007 Printed all single excitations greater than 0.194550 Printed all double excitations greater than 0.046371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8443 % Double Excitation Contribution : 4.1557 % ||T1||/||T2|| : 4.8025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.682364 | | 3 3 | 1 2 | 285 | | -0.682364 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059359 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195800 Printed all double excitations greater than 0.040771 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.459046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459113 12.493113 Converged root to diff. -0.000068 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.034514723844097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6450 % Double Excitation Contribution : 5.3550 % ||T1||/||T2|| : 4.2041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.895939 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.051354 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.058814 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.050284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9007 Printed all single excitations greater than 0.194571 Printed all double excitations greater than 0.046282 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.497361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3815584100 10.3827324943 2 0.4767802996 12.9738519154 3 0.4957572361 13.4902406268 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.112069782847129 @@ 1 2 -460.016847893319948 @@ 1 3 -459.997870956777206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8911 % Double Excitation Contribution (+/-): 0.2413 % / 0.8676 % ||T1||/||T2|| : 9.4435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.825543 | | 1 1 | 2 5 | 174 | | 0.330448 | | 1 1 | 3 5 | 175 | | -0.274758 | | 1 1 | 4 5 | 176 | | -0.318269 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004916 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.014925 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.006227 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.017372 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.017084 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.009889 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.010074 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.009538 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.004434 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.007324 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | 0.004957 | | 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.004523 | | 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.007056 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.006716 | | 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004688 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.005123 | | 1 1 1 1 | 2 3 5 4 | 174 132 | (-) 15183 | -0.004213 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.006062 | | 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.004462 | | 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.005637 | | 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.007173 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.007920 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.006128 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005046 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005771 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008884 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.007127 | | 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.006828 | | 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.010455 | | 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.005700 | | 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.006327 | | 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004812 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.006629 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.010214 | | 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.004376 | | 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.006696 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009226 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018730 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.006943 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004382 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.008872 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.008032 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.005958 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.007297 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.015865 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.017384 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.009172 | | 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | 0.004260 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | -0.006769 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.007550 | | 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | 0.004230 | | 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.005117 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006055 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.006041 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009209 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007576 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009226 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018730 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.006943 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004382 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.008872 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.008032 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.005958 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.007297 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.015865 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.017384 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.009172 | | 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | 0.004260 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | -0.006769 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.007550 | | 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | 0.004230 | | 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.005117 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006055 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.006041 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009209 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007576 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004931 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.008993 | | 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.005600 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.006099 | | 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004832 | | 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.004640 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005078 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | 0.006342 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.007302 | | 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | -0.004569 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005078 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.006041 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.007302 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.009883 | | 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005242 | | 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | -0.005158 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.009883 | | 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005158 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004931 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005078 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.006041 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.007302 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.008993 | | 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.005600 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.006099 | | 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004832 | | 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.004640 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005078 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | 0.006342 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.007302 | | 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | -0.004569 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.009883 | | 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005158 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.009883 | | 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005242 | | 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | 0.005158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.004212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0030 % Double Excitation Contribution (+/-): 0.3677 % / 0.6293 % ||T1||/||T2|| : 9.9649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.663134 | | 3 3 | 1 2 | 285 | | 0.663134 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.036254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.199000 Printed all double excitations greater than 0.019970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7513 % Double Excitation Contribution (+/-): 0.2456 % / 1.0031 % ||T1||/||T2|| : 8.8929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.679501 | | 3 3 | 1 2 | 285 | | 0.679501 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.044957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.022349 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= 0.495757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381558 10.382715 2 0.476780 12.973835 3 0.495756 13.490220 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.997871728294513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8911 % Double Excitation Contribution (+/-): 0.2413 % / 0.8676 % ||T1||/||T2|| : 9.4435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.825543 | | 1 1 | 2 5 | 174 | | 0.330448 | | 1 1 | 3 5 | 175 | | -0.274758 | | 1 1 | 4 5 | 176 | | -0.318269 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004916 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.014925 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.006227 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.017372 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.017084 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.009889 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.010074 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.009538 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.004434 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.007324 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | 0.004957 | | 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.004523 | | 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.007056 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.006716 | | 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004688 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.005123 | | 1 1 1 1 | 2 3 5 4 | 174 132 | (-) 15183 | -0.004213 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.006062 | | 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.004462 | | 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.005637 | | 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.007173 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.007920 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.006128 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005046 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005771 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008884 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.007127 | | 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.006828 | | 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.010455 | | 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.005700 | | 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.006327 | | 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004812 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.006629 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.010214 | | 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.004376 | | 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.006696 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009226 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018730 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.006943 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004382 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.008872 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.008032 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.005958 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.007297 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.015865 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.017384 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.009172 | | 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | 0.004260 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | -0.006769 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.007550 | | 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | 0.004230 | | 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.005117 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006055 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.006041 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009209 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007576 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009226 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018730 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.006943 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004382 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.008872 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.008032 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.005958 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.007297 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.015865 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.017384 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.009172 | | 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | 0.004260 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | -0.006769 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.007550 | | 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | 0.004230 | | 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.005117 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006055 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.006041 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009209 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007576 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004931 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.008993 | | 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.005600 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.006099 | | 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004832 | | 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.004640 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005078 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | 0.006342 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.007302 | | 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | -0.004569 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005078 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.006041 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.007302 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.009883 | | 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005242 | | 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | -0.005158 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.009883 | | 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005158 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004931 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005078 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.006041 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.007302 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.008993 | | 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.005600 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.006099 | | 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004832 | | 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.004640 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005078 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | 0.006342 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.007302 | | 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | -0.004569 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.009883 | | 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005158 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.009883 | | 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005242 | | 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | 0.005158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.004212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0030 % Double Excitation Contribution (+/-): 0.3677 % / 0.6293 % ||T1||/||T2|| : 9.9649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.663134 | | 3 3 | 1 2 | 285 | | 0.663134 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.036254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.199000 Printed all double excitations greater than 0.019970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7513 % Double Excitation Contribution (+/-): 0.2456 % / 1.0031 % ||T1||/||T2|| : 8.8929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.679501 | | 3 3 | 1 2 | 285 | | 0.679501 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.044957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.022349 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= 0.476780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381550 10.382510 2 0.476794 12.974215 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -460.016834539682748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8911 % Double Excitation Contribution (+/-): 0.2413 % / 0.8676 % ||T1||/||T2|| : 9.4435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.825543 | | 1 1 | 2 5 | 174 | | 0.330448 | | 1 1 | 3 5 | 175 | | -0.274758 | | 1 1 | 4 5 | 176 | | -0.318269 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004916 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.014925 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.006227 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.017372 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.017084 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.009889 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.010074 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.009538 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.004434 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.007324 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | 0.004957 | | 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.004523 | | 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.007056 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.006716 | | 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004688 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.005123 | | 1 1 1 1 | 2 3 5 4 | 174 132 | (-) 15183 | -0.004213 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.006062 | | 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.004462 | | 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.005637 | | 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.007173 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.007920 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.006128 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005046 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005771 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008884 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.007127 | | 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.006828 | | 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.010455 | | 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.005700 | | 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.006327 | | 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004812 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.006629 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.010214 | | 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.004376 | | 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.006696 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009226 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018730 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.006943 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004382 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.008872 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.008032 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.005958 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.007297 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.015865 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.017384 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.009172 | | 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | 0.004260 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | -0.006769 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.007550 | | 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | 0.004230 | | 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.005117 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006055 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.006041 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009209 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007576 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009226 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018730 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.006943 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004382 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.008872 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.008032 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.005958 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.007297 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.015865 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.017384 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.009172 | | 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | 0.004260 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | -0.006769 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.007550 | | 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | 0.004230 | | 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.005117 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006055 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.006041 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009209 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007576 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004931 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.008993 | | 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.005600 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.006099 | | 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004832 | | 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.004640 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005078 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | 0.006342 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.007302 | | 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | -0.004569 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005078 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.006041 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.007302 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.009883 | | 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005242 | | 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | -0.005158 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.009883 | | 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005158 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004931 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005078 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.006041 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.007302 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.008993 | | 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.005600 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.006099 | | 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004832 | | 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.004640 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005078 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | 0.006342 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.007302 | | 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | -0.004569 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.009883 | | 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005158 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.009883 | | 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005242 | | 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | 0.005158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.004212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0042 % Double Excitation Contribution (+/-): 0.3671 % / 0.6287 % ||T1||/||T2|| : 9.9710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.663140 | | 3 3 | 1 2 | 285 | | 0.663140 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.036211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.199002 Printed all double excitations greater than 0.019958 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.381550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381650 10.385224 Converged root to diff. -0.000100 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.111978235882930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8992 % Double Excitation Contribution (+/-): 0.2393 % / 0.8615 % ||T1||/||T2|| : 9.4786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.825607 | | 1 1 | 2 5 | 174 | | 0.330424 | | 1 1 | 3 5 | 175 | | -0.274733 | | 1 1 | 4 5 | 176 | | -0.318278 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004911 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.014847 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | 0.006204 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.017305 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.017016 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | -0.009860 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | -0.010033 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | 0.009524 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | -0.004427 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.007316 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | 0.004952 | | 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.004523 | | 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.007034 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.006696 | | 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004677 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.005108 | | 1 1 1 1 | 2 3 5 4 | 174 132 | (-) 15183 | -0.004198 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.006044 | | 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.004454 | | 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | -0.005626 | | 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.007152 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.007898 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.006109 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | 0.005043 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005750 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008836 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.007098 | | 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.006802 | | 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.010441 | | 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | 0.005691 | | 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.006309 | | 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.004804 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.006609 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.010192 | | 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.004372 | | 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.006688 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009189 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018656 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.006937 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004382 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.008863 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.008009 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.005939 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.007273 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.015713 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.017233 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.009101 | | 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | 0.004245 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | -0.006751 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.007531 | | 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | 0.004227 | | 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.005101 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.006023 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.006025 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009178 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007546 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009189 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018656 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.006937 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004382 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.008863 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.008009 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.005939 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.007273 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.015713 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.017233 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.009101 | | 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | 0.004245 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | -0.006751 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.007531 | | 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | 0.004227 | | 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.005101 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.006023 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.006025 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009178 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007546 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004923 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.008962 | | 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.005592 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.006053 | | 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004800 | | 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.004614 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005060 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | 0.006329 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.007283 | | 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | -0.004566 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005060 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.006025 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.007283 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.009797 | | 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005208 | | 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | -0.005154 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.009797 | | 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005154 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004923 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005060 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.006025 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.007283 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.008962 | | 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.005592 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.006053 | | 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004800 | | 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.004614 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005060 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | 0.006329 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.007283 | | 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | -0.004566 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.009797 | | 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005154 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.009797 | | 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005208 | | 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | 0.005154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.004197 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.474902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2956050525 8.0438226580 2 0.4243201890 11.5463396900 3 0.4722452838 12.8504478587 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.198023140393786 @@ 2 2 -460.069308003927915 @@ 2 3 -460.021382909097440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3158 % Double Excitation Contribution : 5.6842 % ||T1||/||T2|| : 4.0734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.896365 | | 1 2 | 2 2 | 160 | | 0.230957 | | 1 2 | 4 2 | 162 | | -0.239093 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.048639 | | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.070410 | | 2 2 1 2 | 21 4 3 1 | 67 219 | 48681 | -0.048566 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.053420 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.064588 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.049614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.194233 Printed all double excitations greater than 0.047683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7992 % Double Excitation Contribution : 5.2008 % ||T1||/||T2|| : 4.2694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.285246 | | 1 2 | 2 2 | 160 | | -0.604453 | | 1 2 | 3 2 | 161 | | 0.686014 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.065346 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.050359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.194730 Printed all double excitations greater than 0.045611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0120 % Double Excitation Contribution : 4.9880 % ||T1||/||T2|| : 4.3644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.712173 | | 1 2 | 3 2 | 161 | | 0.651972 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.050199 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.066265 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.044844 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.060272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194948 Printed all double excitations greater than 0.044668 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= 0.472245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295608 8.043891 2 0.424322 11.546378 3 0.472246 12.850480 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -460.021381736443573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3158 % Double Excitation Contribution : 5.6842 % ||T1||/||T2|| : 4.0734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.896369 | | 1 2 | 2 2 | 160 | | 0.230949 | | 1 2 | 4 2 | 162 | | -0.239093 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.048639 | | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.070410 | | 2 2 1 2 | 21 4 3 1 | 67 219 | 48681 | -0.048566 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.053421 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.064589 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.049614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.194233 Printed all double excitations greater than 0.047683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7992 % Double Excitation Contribution : 5.2008 % ||T1||/||T2|| : 4.2694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.285233 | | 1 2 | 2 2 | 160 | | -0.604462 | | 1 2 | 3 2 | 161 | | 0.686011 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.065346 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.050360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.194730 Printed all double excitations greater than 0.045611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0120 % Double Excitation Contribution : 4.9880 % ||T1||/||T2|| : 4.3644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.712163 | | 1 2 | 3 2 | 161 | | 0.651983 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.050199 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.066266 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.044844 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.060271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194948 Printed all double excitations greater than 0.044668 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= 0.424322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295685 8.046001 2 0.424380 11.547967 Converged root to diff. -0.000058 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -460.069248198938624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3374 % Double Excitation Contribution : 5.6626 % ||T1||/||T2|| : 4.0816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.896533 | | 1 2 | 2 2 | 160 | | 0.230868 | | 1 2 | 4 2 | 162 | | -0.239052 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.048572 | | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.070145 | | 2 2 1 2 | 21 4 3 1 | 67 219 | 48681 | -0.048420 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.053297 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.064353 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.049365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.194255 Printed all double excitations greater than 0.047593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8191 % Double Excitation Contribution : 5.1809 % ||T1||/||T2|| : 4.2781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.285188 | | 1 2 | 2 2 | 160 | | -0.604573 | | 1 2 | 3 2 | 161 | | 0.686075 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.065166 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.050190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.194750 Printed all double excitations greater than 0.045523 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295882 8.051346 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295881 8.051341 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.197746862030101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3893 % Double Excitation Contribution : 5.6107 % ||T1||/||T2|| : 4.1016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.896899 | | 1 2 | 2 2 | 160 | | 0.230729 | | 1 2 | 4 2 | 162 | | -0.239004 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.048409 | | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.069468 | | 2 2 1 2 | 21 4 3 1 | 67 219 | 48681 | -0.048068 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.052977 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.063811 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.048784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.194308 Printed all double excitations greater than 0.047374 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.466688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2757650044 7.5039474861 2 0.4030690377 10.9680664490 3 0.4645154765 12.6401091034 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.217863188503486 @@ 2 2 -460.090559155154494 @@ 2 3 -460.029112716360316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5637 % Double Excitation Contribution (+/-): 0.2521 % / 1.1841 % ||T1||/||T2|| : 8.2840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.881587 | | 1 2 | 2 2 | 160 | | 0.292527 | | 1 2 | 4 2 | 162 | | -0.278060 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.030132 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.024777 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.032160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.023969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6564 % Double Excitation Contribution (+/-): 0.2948 % / 1.0489 % ||T1||/||T2|| : 8.5688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.346003 | | 1 2 | 2 2 | 160 | | -0.560278 | | 1 2 | 3 2 | 161 | | 0.718228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.005917 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | -0.007896 | | 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | 0.006822 | | 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005340 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.009374 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | 0.005171 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | 0.011451 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.005188 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006507 | | 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | 0.005712 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.012202 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.014709 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.009530 | | 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.005169 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.012955 | | 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.006620 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.008458 | | 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.005131 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.007560 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.014846 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | -0.006277 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.008121 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.007309 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.018518 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.009507 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.013275 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.005584 | | 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.005832 | | 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.008447 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008599 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005320 | | 2 2 1 2 | 17 7 1 1 | 17 222 | (-) 49300 | -0.005055 | | 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004708 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.018272 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | -0.007726 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | 0.008856 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | 0.005390 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | 0.004830 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.009921 | | 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.008811 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.008083 | | 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.006684 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.009471 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.005184 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.007568 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004803 | | 2 2 1 2 | 22 15 3 1 | 68 230 | (-) 51135 | 0.004968 | | 2 2 1 2 | 23 15 3 1 | 69 230 | (+) 51136 | -0.006321 | | 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | 0.005725 | | 2 2 1 2 | 1 15 4 1 | 70 230 | (+) 51137 | 0.005947 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.006510 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007839 | | 2 2 1 2 | 5 19 5 1 | 97 234 | (-) 52056 | -0.004854 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.019334 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006275 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.008871 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.015737 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.019680 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.005825 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.007511 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.007187 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.007831 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.010888 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.015975 | | 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | 0.007225 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.013684 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.014719 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005887 | | 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | 0.007939 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.013935 | | 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | 0.004682 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.010669 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.007228 | | 1 2 2 2 | 39 6 2 1 | 197 221 | (-) 49257 | 0.005017 | | 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | -0.004667 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.008010 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.020193 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | -0.005792 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | 0.009690 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | -0.005390 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | 0.007236 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.005392 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.011605 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006461 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.014802 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006023 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.006420 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005853 | | 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004926 | | 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004959 | | 1 2 2 2 | 20 15 1 1 | 135 230 | (-) 51202 | 0.004823 | | 1 2 2 2 | 23 15 2 1 | 181 230 | (+) 51248 | -0.004836 | | 1 2 2 2 | 23 15 2 1 | 181 230 | (-) 51248 | 0.006067 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.016066 | | 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.006948 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006920 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.005006 | | 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | 0.006020 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | -0.007236 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.005392 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.011605 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006461 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.014802 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.006420 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.006510 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007839 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.009471 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.008049 | | 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.005131 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.007228 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006023 | | 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004667 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.008240 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | -0.004987 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | 0.005390 | | 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.004742 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.009606 | | 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | 0.006379 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | 0.008000 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | 0.005390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198652 Printed all double excitations greater than 0.004637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5258 % Double Excitation Contribution (+/-): 0.3190 % / 1.1552 % ||T1||/||T2|| : 8.1751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.743536 | | 1 2 | 3 2 | 161 | | 0.634198 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.025949 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.032799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198520 Printed all double excitations greater than 0.024284 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= 0.464515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275764 7.503917 2 0.403067 10.968015 3 0.464513 12.640055 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -460.029114720455539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5637 % Double Excitation Contribution (+/-): 0.2521 % / 1.1842 % ||T1||/||T2|| : 8.2840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.881592 | | 1 2 | 2 2 | 160 | | 0.292517 | | 1 2 | 4 2 | 162 | | -0.278060 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.030133 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.024777 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.032161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.023969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6564 % Double Excitation Contribution (+/-): 0.2948 % / 1.0489 % ||T1||/||T2|| : 8.5688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.345989 | | 1 2 | 2 2 | 160 | | -0.560290 | | 1 2 | 3 2 | 161 | | 0.718225 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.005917 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | -0.007896 | | 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | 0.006822 | | 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005340 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.009374 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | 0.005171 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | 0.011451 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.005188 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006507 | | 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | 0.005712 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.012201 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.014708 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.009529 | | 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.005169 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.012955 | | 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.006620 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.008458 | | 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.005131 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.007560 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.014847 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | -0.006277 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.008121 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.007309 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.018518 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.009507 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.013275 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.005584 | | 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.005832 | | 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.008447 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008599 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005320 | | 2 2 1 2 | 17 7 1 1 | 17 222 | (-) 49300 | -0.005055 | | 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004708 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.018272 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | -0.007726 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | 0.008856 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | 0.005390 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | 0.004830 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.009921 | | 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.008811 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.008083 | | 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.006683 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.009470 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.005184 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.007568 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004803 | | 2 2 1 2 | 22 15 3 1 | 68 230 | (-) 51135 | 0.004968 | | 2 2 1 2 | 23 15 3 1 | 69 230 | (+) 51136 | -0.006321 | | 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | 0.005725 | | 2 2 1 2 | 1 15 4 1 | 70 230 | (+) 51137 | 0.005947 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.006510 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007839 | | 2 2 1 2 | 5 19 5 1 | 97 234 | (-) 52056 | -0.004854 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.019333 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006275 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.008871 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.015737 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.019680 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.005825 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.007511 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.007187 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.007831 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.010888 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.015975 | | 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | 0.007225 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.013684 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.014719 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005887 | | 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | 0.007939 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.013935 | | 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | 0.004682 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.010669 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.007228 | | 1 2 2 2 | 39 6 2 1 | 197 221 | (-) 49257 | 0.005017 | | 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | -0.004667 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.008010 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.020192 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | -0.005792 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | 0.009690 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | -0.005390 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | 0.007236 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.005392 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.011605 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006461 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.014802 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006023 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.006420 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005853 | | 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004926 | | 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004959 | | 1 2 2 2 | 20 15 1 1 | 135 230 | (-) 51202 | 0.004823 | | 1 2 2 2 | 23 15 2 1 | 181 230 | (+) 51248 | -0.004836 | | 1 2 2 2 | 23 15 2 1 | 181 230 | (-) 51248 | 0.006067 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.016066 | | 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.006947 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006921 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.005006 | | 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | 0.006020 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | -0.007236 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.005392 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.011605 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006461 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.014802 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.006420 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.006510 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007839 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.009470 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.008049 | | 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.005131 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.007228 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006023 | | 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004667 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.008240 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | -0.004987 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | 0.005390 | | 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.004742 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.009606 | | 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | 0.006379 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | 0.008000 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | 0.005390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198652 Printed all double excitations greater than 0.004637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5258 % Double Excitation Contribution (+/-): 0.3190 % / 1.1552 % ||T1||/||T2|| : 8.1751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.743529 | | 1 2 | 3 2 | 161 | | 0.634208 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.025949 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.032799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198520 Printed all double excitations greater than 0.024284 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= 0.403067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275842 7.506043 2 0.403121 10.969475 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -460.090507395206373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5708 % Double Excitation Contribution (+/-): 0.2506 % / 1.1785 % ||T1||/||T2|| : 8.3049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.881689 | | 1 2 | 2 2 | 160 | | 0.292448 | | 1 2 | 4 2 | 162 | | -0.278007 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.029981 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.024706 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.032007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198566 Printed all double excitations greater than 0.023910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6636 % Double Excitation Contribution (+/-): 0.2927 % / 1.0437 % ||T1||/||T2|| : 8.5923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.345930 | | 1 2 | 2 2 | 160 | | -0.560363 | | 1 2 | 3 2 | 161 | | 0.718249 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.005905 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | -0.007876 | | 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | 0.006802 | | 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005327 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.009364 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | 0.005164 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | 0.011434 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.005187 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006505 | | 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | 0.005698 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.012102 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.014630 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.009483 | | 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.005159 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.012932 | | 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.006604 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.008450 | | 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.005123 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.007509 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.014767 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | -0.006242 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.008080 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.007302 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.018413 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.009466 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.013205 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.005561 | | 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.005806 | | 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.008426 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008583 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005314 | | 2 2 1 2 | 17 7 1 1 | 17 222 | (-) 49300 | -0.005054 | | 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | 0.004708 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.018210 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | -0.007710 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | 0.008850 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | 0.005386 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | 0.004828 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.009876 | | 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.008781 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.008061 | | 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.006665 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.009442 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.005157 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.007551 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004797 | | 2 2 1 2 | 22 15 3 1 | 68 230 | (-) 51135 | 0.004958 | | 2 2 1 2 | 23 15 3 1 | 69 230 | (+) 51136 | -0.006314 | | 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | 0.005717 | | 2 2 1 2 | 1 15 4 1 | 70 230 | (+) 51137 | 0.005937 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.006508 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007836 | | 2 2 1 2 | 5 19 5 1 | 97 234 | (-) 52056 | -0.004851 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.019210 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006235 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.008859 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.015608 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.019540 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.005782 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.007462 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.007174 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.007818 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.010823 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.015898 | | 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | 0.007198 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.013630 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.014679 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005881 | | 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | 0.007934 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.013902 | | 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | 0.004669 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.010655 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.007217 | | 1 2 2 2 | 39 6 2 1 | 197 221 | (-) 49257 | 0.005015 | | 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | -0.004663 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007967 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.020107 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | -0.005786 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | 0.009679 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | -0.005386 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | 0.007220 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.005386 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.011590 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.006452 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.014781 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006016 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.006407 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005838 | | 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004917 | | 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004950 | | 1 2 2 2 | 20 15 1 1 | 135 230 | (-) 51202 | 0.004814 | | 1 2 2 2 | 23 15 2 1 | 181 230 | (+) 51248 | -0.004826 | | 1 2 2 2 | 23 15 2 1 | 181 230 | (-) 51248 | 0.006057 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.016002 | | 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.006915 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006917 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.005003 | | 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | 0.006010 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | -0.007220 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.005386 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.011590 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.006452 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.014781 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.006407 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.006508 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007836 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.009442 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.008026 | | 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.005123 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.007217 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006016 | | 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.004663 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.008219 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | -0.004981 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | 0.005386 | | 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.004719 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.009581 | | 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | 0.006358 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | 0.007977 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | 0.005386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.004624 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275997 7.510249 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275997 7.510251 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.217631552811554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5842 % Double Excitation Contribution (+/-): 0.2480 % / 1.1678 % ||T1||/||T2|| : 8.3447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.881847 | | 1 2 | 2 2 | 160 | | 0.292362 | | 1 2 | 4 2 | 162 | | -0.277951 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.029680 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.024559 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.031730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.023797 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.474902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2956050525 8.0438226580 2 0.4243201890 11.5463396900 3 0.4722452838 12.8504478587 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.198023140393673 @@ 3 2 -460.069308003927972 @@ 3 3 -460.021382909097269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3158 % Double Excitation Contribution : 5.6842 % ||T1||/||T2|| : 4.0734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.896365 | | 1 3 | 2 2 | 182 | | 0.230957 | | 1 3 | 4 2 | 184 | | -0.239093 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.048639 | | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.064588 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.070410 | | 4 2 2 2 | 5 11 2 2 | 131 249 | 55435 | -0.048566 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.053420 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.049614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.194233 Printed all double excitations greater than 0.047683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7992 % Double Excitation Contribution : 5.2008 % ||T1||/||T2|| : 4.2694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.285246 | | 1 3 | 2 2 | 182 | | -0.604453 | | 1 3 | 3 2 | 183 | | 0.686014 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.050359 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.065346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.194730 Printed all double excitations greater than 0.045611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0120 % Double Excitation Contribution : 4.9880 % ||T1||/||T2|| : 4.3644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.712173 | | 1 3 | 3 2 | 183 | | 0.651972 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.050199 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.060272 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.044844 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.066265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194948 Printed all double excitations greater than 0.044668 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= 0.472245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295608 8.043891 2 0.424322 11.546378 3 0.472246 12.850480 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -460.021381736443800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3158 % Double Excitation Contribution : 5.6842 % ||T1||/||T2|| : 4.0734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.896369 | | 1 3 | 2 2 | 182 | | 0.230949 | | 1 3 | 4 2 | 184 | | -0.239093 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.048639 | | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.064589 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.070410 | | 4 2 2 2 | 5 11 2 2 | 131 249 | 55435 | -0.048566 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.053421 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.049614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.194233 Printed all double excitations greater than 0.047683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7992 % Double Excitation Contribution : 5.2008 % ||T1||/||T2|| : 4.2694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.285233 | | 1 3 | 2 2 | 182 | | -0.604462 | | 1 3 | 3 2 | 183 | | 0.686011 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.050360 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.065346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.194730 Printed all double excitations greater than 0.045611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0120 % Double Excitation Contribution : 4.9880 % ||T1||/||T2|| : 4.3644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.712163 | | 1 3 | 3 2 | 183 | | 0.651983 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.050199 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.060271 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.044844 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.066266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194948 Printed all double excitations greater than 0.044668 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= 0.424322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295685 8.046001 2 0.424380 11.547967 Converged root to diff. -0.000058 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -460.069248198938510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3374 % Double Excitation Contribution : 5.6626 % ||T1||/||T2|| : 4.0816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.896533 | | 1 3 | 2 2 | 182 | | 0.230868 | | 1 3 | 4 2 | 184 | | -0.239052 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.048572 | | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.064353 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.070145 | | 4 2 2 2 | 5 11 2 2 | 131 249 | 55435 | -0.048420 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.053297 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.049365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.194255 Printed all double excitations greater than 0.047593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8191 % Double Excitation Contribution : 5.1809 % ||T1||/||T2|| : 4.2781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.285188 | | 1 3 | 2 2 | 182 | | -0.604573 | | 1 3 | 3 2 | 183 | | 0.686075 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.050190 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.065166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.194750 Printed all double excitations greater than 0.045523 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295882 8.051346 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295881 8.051341 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.197746862029987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3893 % Double Excitation Contribution : 5.6107 % ||T1||/||T2|| : 4.1016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.896899 | | 1 3 | 2 2 | 182 | | 0.230729 | | 1 3 | 4 2 | 184 | | -0.239004 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.048409 | | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.063811 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.069468 | | 4 2 2 2 | 5 11 2 2 | 131 249 | 55435 | -0.048068 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.052977 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.048784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.194308 Printed all double excitations greater than 0.047374 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.466688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2757650044 7.5039474861 2 0.4030690377 10.9680664490 3 0.4645154765 12.6401091034 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.217863188503600 @@ 3 2 -460.090559155154551 @@ 3 3 -460.029112716360260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5637 % Double Excitation Contribution (+/-): 0.2521 % / 1.1841 % ||T1||/||T2|| : 8.2840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.881587 | | 1 3 | 2 2 | 182 | | 0.292527 | | 1 3 | 4 2 | 184 | | -0.278060 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.032160 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.030132 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.024777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.023969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6564 % Double Excitation Contribution (+/-): 0.2948 % / 1.0489 % ||T1||/||T2|| : 8.5688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.346003 | | 1 3 | 2 2 | 182 | | -0.560278 | | 1 3 | 3 2 | 183 | | 0.718228 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.005917 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | -0.007896 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | -0.007236 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.005392 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.011605 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006461 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.014802 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.006420 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.006510 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007839 | | 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005340 | | 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | 0.006822 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.009374 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | 0.005171 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | 0.011451 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.005188 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006507 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.008049 | | 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | 0.005712 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.019334 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006275 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.008871 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.014846 | | 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.008121 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.007309 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.016066 | | 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.006948 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006920 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.013935 | | 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | 0.004682 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.010669 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.007228 | | 3 2 1 2 | 15 14 2 2 | 38 252 | (-) 56011 | 0.005017 | | 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | 0.004667 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.018518 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.009507 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.013275 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.005584 | | 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.005832 | | 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.008447 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008599 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005320 | | 3 2 1 2 | 12 14 4 2 | 81 252 | (-) 56054 | -0.005055 | | 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004708 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.006420 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.005006 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.005184 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.007568 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004803 | | 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | 0.006020 | | 3 2 1 2 | 22 23 1 2 | 22 261 | (-) 58002 | 0.004823 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.012202 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.014709 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.009530 | | 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.005169 | | 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.006684 | | 4 2 2 2 | 6 22 2 2 | 132 260 | (-) 57889 | 0.004968 | | 4 2 2 2 | 7 22 2 2 | 133 260 | (+) 57890 | -0.006321 | | 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | 0.005725 | | 4 2 2 2 | 8 22 2 2 | 134 260 | (+) 57891 | 0.005947 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.019680 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.007511 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.007831 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.012955 | | 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.006620 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.008458 | | 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.005131 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.010888 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.015975 | | 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | 0.007225 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.013684 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.014719 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005887 | | 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | 0.007939 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.020193 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | 0.009690 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | -0.005390 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.018272 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | -0.007726 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | 0.008856 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | 0.005390 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | 0.004830 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.009921 | | 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.008811 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.008083 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | -0.007236 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.005392 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.011605 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006461 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.014802 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006023 | | 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004926 | | 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004959 | | 1 2 3 2 | 19 22 2 2 | 199 260 | (-) 57956 | 0.006067 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.006510 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007839 | | 1 3 3 3 | 24 3 1 1 | 161 264 | (-) 58810 | -0.004854 | | 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.005131 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.007228 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006023 | | 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004667 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | 0.005390 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.015737 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.007560 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.008010 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.004742 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.009471 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.009606 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005853 | | 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | 0.006379 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.008240 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.009471 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | 0.008000 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.005825 | | 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | 0.006277 | | 2 1 3 2 | 11 33 1 2 | 112 191 | (+) 96503 | 0.004836 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.007187 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | 0.005792 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | 0.004987 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | 0.005390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198652 Printed all double excitations greater than 0.004637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5258 % Double Excitation Contribution (+/-): 0.3190 % / 1.1552 % ||T1||/||T2|| : 8.1751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.743536 | | 1 3 | 3 2 | 183 | | 0.634198 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.025949 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.032799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198520 Printed all double excitations greater than 0.024284 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= 0.464515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275764 7.503917 2 0.403067 10.968015 3 0.464513 12.640055 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -460.029114720455539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5637 % Double Excitation Contribution (+/-): 0.2521 % / 1.1842 % ||T1||/||T2|| : 8.2840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.881592 | | 1 3 | 2 2 | 182 | | 0.292517 | | 1 3 | 4 2 | 184 | | -0.278060 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.032161 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.030133 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.024777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.023969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6564 % Double Excitation Contribution (+/-): 0.2948 % / 1.0489 % ||T1||/||T2|| : 8.5688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.345989 | | 1 3 | 2 2 | 182 | | -0.560290 | | 1 3 | 3 2 | 183 | | 0.718225 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.005917 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | -0.007896 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | -0.007236 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.005392 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.011605 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006461 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.014802 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.006420 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.006510 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007839 | | 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005340 | | 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | 0.006822 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.009374 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | 0.005171 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | 0.011451 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.005188 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006507 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.008049 | | 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | 0.005712 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.019333 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006275 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.008871 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.014847 | | 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.008121 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.007309 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.016066 | | 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.006947 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006921 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.013935 | | 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | 0.004682 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.010669 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.007228 | | 3 2 1 2 | 15 14 2 2 | 38 252 | (-) 56011 | 0.005017 | | 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | 0.004667 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.018518 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.009507 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.013275 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.005584 | | 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.005832 | | 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.008447 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008599 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005320 | | 3 2 1 2 | 12 14 4 2 | 81 252 | (-) 56054 | -0.005055 | | 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004708 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.006420 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.005006 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.005184 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.007568 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004803 | | 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | 0.006020 | | 3 2 1 2 | 22 23 1 2 | 22 261 | (-) 58002 | 0.004823 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.012201 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.014708 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.009529 | | 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.005169 | | 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.006683 | | 4 2 2 2 | 6 22 2 2 | 132 260 | (-) 57889 | 0.004968 | | 4 2 2 2 | 7 22 2 2 | 133 260 | (+) 57890 | -0.006321 | | 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | 0.005725 | | 4 2 2 2 | 8 22 2 2 | 134 260 | (+) 57891 | 0.005947 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.019680 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.007511 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.007831 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.012955 | | 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.006620 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.008458 | | 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.005131 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.010888 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.015975 | | 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | 0.007225 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.013684 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.014719 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005887 | | 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | 0.007939 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.020192 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | 0.009690 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | -0.005390 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.018272 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | -0.007726 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | 0.008856 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | 0.005390 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | 0.004830 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.009921 | | 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.008811 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.008083 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | -0.007236 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.005392 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.011605 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006461 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.014802 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006023 | | 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004926 | | 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004959 | | 1 2 3 2 | 19 22 2 2 | 199 260 | (-) 57956 | 0.006067 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.006510 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007839 | | 1 3 3 3 | 24 3 1 1 | 161 264 | (-) 58810 | -0.004854 | | 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.005131 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.007228 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006023 | | 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004667 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | 0.005390 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.015737 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.007560 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.008010 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.004742 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.009470 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.009606 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005853 | | 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | 0.006379 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.008240 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.009470 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | 0.008000 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.005825 | | 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | 0.006277 | | 2 1 3 2 | 11 33 1 2 | 112 191 | (+) 96503 | 0.004836 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.007187 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | 0.005792 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | 0.004987 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | 0.005390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198652 Printed all double excitations greater than 0.004637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5258 % Double Excitation Contribution (+/-): 0.3190 % / 1.1552 % ||T1||/||T2|| : 8.1751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.743529 | | 1 3 | 3 2 | 183 | | 0.634208 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.025949 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.032799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198520 Printed all double excitations greater than 0.024284 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= 0.403067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275842 7.506043 2 0.403121 10.969475 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -460.090507395206430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5708 % Double Excitation Contribution (+/-): 0.2506 % / 1.1785 % ||T1||/||T2|| : 8.3049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.881689 | | 1 3 | 2 2 | 182 | | 0.292448 | | 1 3 | 4 2 | 184 | | -0.278007 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.032007 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.029981 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.024706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198566 Printed all double excitations greater than 0.023910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6636 % Double Excitation Contribution (+/-): 0.2927 % / 1.0437 % ||T1||/||T2|| : 8.5923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.345930 | | 1 3 | 2 2 | 182 | | -0.560363 | | 1 3 | 3 2 | 183 | | 0.718249 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.005905 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | -0.007876 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | -0.007220 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.005386 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.011590 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.006452 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.014781 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.006407 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.006508 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007836 | | 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005327 | | 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | 0.006802 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.009364 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | 0.005164 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | 0.011434 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.005187 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006505 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.008026 | | 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | 0.005698 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.019210 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006235 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.008859 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.014767 | | 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.008080 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.007302 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.016002 | | 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.006915 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006917 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.013902 | | 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | 0.004669 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.010655 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.007217 | | 3 2 1 2 | 15 14 2 2 | 38 252 | (-) 56011 | 0.005015 | | 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | 0.004663 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.018413 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.009466 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.013205 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.005561 | | 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.005806 | | 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.008426 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008583 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005314 | | 3 2 1 2 | 12 14 4 2 | 81 252 | (-) 56054 | -0.005054 | | 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | 0.004708 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.006407 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.005003 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.005157 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.007551 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004797 | | 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | 0.006010 | | 3 2 1 2 | 22 23 1 2 | 22 261 | (-) 58002 | 0.004814 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.012102 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.014630 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.009483 | | 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.005159 | | 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.006665 | | 4 2 2 2 | 6 22 2 2 | 132 260 | (-) 57889 | 0.004958 | | 4 2 2 2 | 7 22 2 2 | 133 260 | (+) 57890 | -0.006314 | | 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | 0.005717 | | 4 2 2 2 | 8 22 2 2 | 134 260 | (+) 57891 | 0.005937 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.019540 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.007462 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.007818 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.012932 | | 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.006604 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.008450 | | 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.005123 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.010823 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.015898 | | 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | 0.007198 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.013630 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.014679 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005881 | | 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | 0.007934 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.020107 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | 0.009679 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | -0.005386 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.018210 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | -0.007710 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | 0.008850 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | 0.005386 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | 0.004828 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.009876 | | 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.008781 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.008061 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | -0.007220 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.005386 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.011590 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.006452 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.014781 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006016 | | 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004917 | | 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004950 | | 1 2 3 2 | 19 22 2 2 | 199 260 | (-) 57956 | 0.006057 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.006508 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007836 | | 1 3 3 3 | 24 3 1 1 | 161 264 | (-) 58810 | -0.004851 | | 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.005123 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.007217 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006016 | | 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.004663 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | 0.005386 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.015608 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.007509 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007967 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.004719 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.009442 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.009581 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005838 | | 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | 0.006358 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.008219 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.009442 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | 0.007977 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.005782 | | 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | 0.006242 | | 2 1 3 2 | 11 33 1 2 | 112 191 | (+) 96503 | 0.004826 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.007174 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | 0.005786 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | 0.004981 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | 0.005386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.004624 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275997 7.510249 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275997 7.510251 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.217631552811440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5842 % Double Excitation Contribution (+/-): 0.2480 % / 1.1678 % ||T1||/||T2|| : 8.3447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.881847 | | 1 3 | 2 2 | 182 | | 0.292362 | | 1 3 | 4 2 | 184 | | -0.277951 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.031730 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.029680 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.024559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.023797 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.547958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5076294811 13.8133008458 2 0.5106698941 13.8960346928 3 0.5466622351 14.8754361134 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.985998711820343 @@ 4 2 -459.982958298795438 @@ 4 3 -459.946965957756959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0670 % Double Excitation Contribution : 4.9330 % ||T1||/||T2|| : 4.3899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.679590 | | 3 2 | 1 2 | 79 | | 0.679590 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063338 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055161 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055161 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195005 Printed all double excitations greater than 0.044421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2526 % Double Excitation Contribution : 4.7474 % ||T1||/||T2|| : 4.4793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.675665 | | 3 2 | 1 2 | 79 | | -0.675665 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.052275 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052275 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052275 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.052275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.195195 Printed all double excitations greater than 0.043577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3873 % Double Excitation Contribution : 4.6127 % ||T1||/||T2|| : 4.5475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | -0.672212 | | 3 2 | 2 2 | 80 | | 0.672212 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010319 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.011015 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010319 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.011015 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.012771 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.015855 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.010542 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.035548 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.013196 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016870 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.035548 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016870 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.008918 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.013002 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.019790 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.013002 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.019790 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.035548 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.013002 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016870 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.019790 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.012771 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.015855 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.008918 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.010542 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.035548 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.013002 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.013196 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016870 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.019790 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.018548 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.013309 | | 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.012444 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.010056 | | 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.012597 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.018548 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.018548 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.013309 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.013309 | | 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.012444 | | 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.012444 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.018548 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.013309 | | 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.012444 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.010056 | | 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.012597 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.010056 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.010056 | | 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.012597 | | 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.012597 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012485 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.017519 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.016474 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.017586 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.009624 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.010131 | | 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.010344 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012485 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.018117 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.011218 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.011673 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.015057 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.016024 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.009692 | | 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.008860 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.017626 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.012113 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.022770 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012585 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.009624 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.011710 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.039091 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.011007 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.012435 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.016986 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.017626 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012035 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.009436 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.022770 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012585 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.009624 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012485 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.011710 | | 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.009718 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.016868 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.014720 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.015026 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.022770 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012585 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.022308 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.011007 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.012573 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.017626 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.017626 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.011710 | | 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.009718 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.011710 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.017519 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.016474 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.017586 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.009624 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.010131 | | 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.010344 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012485 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.012435 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.016986 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.017626 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012035 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.018117 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.011218 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.011673 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.015057 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.017626 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.017626 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.012113 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.022308 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.011007 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.009436 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.016868 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.014720 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.015026 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.022770 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012585 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.012573 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.017626 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.039091 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.011007 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.016024 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.009692 | | 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.008860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195333 Printed all double excitations greater than 0.008591 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= 0.546662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507630 13.813326 2 0.510671 13.896053 3 0.546663 14.875460 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.946965075640094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0670 % Double Excitation Contribution : 4.9330 % ||T1||/||T2|| : 4.3899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.679590 | | 3 2 | 1 2 | 79 | | 0.679590 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063338 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055161 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055161 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195005 Printed all double excitations greater than 0.044421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2526 % Double Excitation Contribution : 4.7474 % ||T1||/||T2|| : 4.4793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.675665 | | 3 2 | 1 2 | 79 | | -0.675665 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.052275 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052275 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052275 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.052275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.195195 Printed all double excitations greater than 0.043577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3873 % Double Excitation Contribution : 4.6127 % ||T1||/||T2|| : 4.5475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | -0.672213 | | 3 2 | 2 2 | 80 | | 0.672213 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010319 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.011015 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010319 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.011015 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.012771 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.015855 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.010542 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.035548 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.013196 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016870 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.035548 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016870 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.008918 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.013002 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.019790 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.013002 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.019790 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.035548 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.013002 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016870 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.019790 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.012771 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.015855 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.008918 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.010542 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.035548 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.013002 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.013196 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016870 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.019790 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.018548 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.013309 | | 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.012444 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.010056 | | 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.012597 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.018548 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.018548 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.013309 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.013309 | | 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.012444 | | 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.012444 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.018548 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.013309 | | 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.012444 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | 0.010056 | | 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.012597 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | 0.010056 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.010056 | | 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.012597 | | 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.012597 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012485 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.017519 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.016474 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.017586 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.009624 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.010131 | | 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.010344 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012485 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.018117 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.011218 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.011673 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.015057 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.016024 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.009692 | | 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.008860 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.017626 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.012113 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.022770 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012585 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.009624 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.011709 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.039091 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.011007 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.012435 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.016986 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.017626 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012035 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.009436 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.022770 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012585 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.009624 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012485 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.011709 | | 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.009718 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.016868 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.014720 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.015026 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.022770 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012585 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.022308 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.011007 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.012573 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.017626 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.017626 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.011709 | | 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.009718 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.011709 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.017519 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.016474 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.017586 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.009624 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.010131 | | 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.010344 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012485 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.012435 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.016986 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.017626 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012035 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.018117 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.011218 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.011673 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.015057 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.017626 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.017626 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.012113 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.022308 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.011007 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.009436 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.016868 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.014720 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.015026 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.022770 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012585 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.012573 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.017626 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.039091 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.011007 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.016024 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.009692 | | 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.008860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195333 Printed all double excitations greater than 0.008591 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= 0.510671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507675 13.814537 2 0.510708 13.897078 Converged root to diff. -0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.982919953832209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0806 % Double Excitation Contribution : 4.9194 % ||T1||/||T2|| : 4.3963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.679640 | | 3 2 | 1 2 | 79 | | 0.679640 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063231 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055035 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055035 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195019 Printed all double excitations greater than 0.044359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2656 % Double Excitation Contribution : 4.7344 % ||T1||/||T2|| : 4.4857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.675714 | | 3 2 | 1 2 | 79 | | -0.675714 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.052152 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052152 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052152 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.052152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.195208 Printed all double excitations greater than 0.043518 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.507675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507677 13.814594 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.985951177813945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0806 % Double Excitation Contribution : 4.9194 % ||T1||/||T2|| : 4.3963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.679640 | | 3 2 | 1 2 | 79 | | 0.679640 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063231 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055035 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055035 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195019 Printed all double excitations greater than 0.044359 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.525780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4957313649 13.4895366364 2 0.5116968956 13.9239808261 3 0.5251716167 14.2906466382 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.997896827949603 @@ 4 2 -459.981931297260928 @@ 4 3 -459.968456576194342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7486 % Double Excitation Contribution (+/-): 0.2462 % / 1.0052 % ||T1||/||T2|| : 8.8833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.679498 | | 3 2 | 1 2 | 79 | | 0.679498 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024965 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198745 Printed all double excitations greater than 0.022373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5139 % Double Excitation Contribution (+/-): 0.2652 % / 1.2209 % ||T1||/||T2|| : 8.1419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.688438 | | 3 2 | 1 2 | 79 | | 0.688438 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030819 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8866 % Double Excitation Contribution (+/-): 0.1966 % / 0.9168 % ||T1||/||T2|| : 9.4243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.672704 | | 3 2 | 2 2 | 80 | | 0.672704 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005538 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005537 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005538 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005537 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.005228 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.009391 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.006126 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005570 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017762 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008537 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.005052 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.004537 | | 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005499 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.006113 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009358 | | 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | 0.004805 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005570 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017762 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.006113 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008537 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009358 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.005052 | | 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | -0.004805 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.005228 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.009391 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.004537 | | 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005499 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.006126 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005489 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | -0.004971 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.010873 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.007203 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.007172 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.010873 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.005786 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.007203 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.007172 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.005406 | | 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | 0.006459 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | -0.004971 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.005406 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | -0.006224 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | 0.006459 | | 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.004560 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005489 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.009142 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.008161 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.005168 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006814 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.008063 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007696 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.008449 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.004977 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.005155 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.005117 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.006252 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.004415 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.008791 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.005473 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004308 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005531 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007270 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.005519 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004785 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.006578 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.018662 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.004344 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.007606 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.006018 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.004232 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004547 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.005010 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.005872 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006780 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.008503 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.007475 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.007463 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006757 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011797 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.006269 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.011275 | | 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | -0.004853 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004343 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.006331 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.008960 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.005872 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.006578 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.009142 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.008161 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.005168 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006814 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.008063 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007696 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.008449 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.004977 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.005155 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.005117 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.006252 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.004344 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.007606 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.006018 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.004232 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.004415 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.008791 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.005473 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004308 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005531 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007270 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006780 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.011275 | | 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | -0.004853 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004547 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.005010 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.008503 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.007475 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.007463 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006757 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011797 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.006269 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.006331 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.008960 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.018662 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004343 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.005519 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.004221 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= 0.525172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495731 13.489528 2 0.511697 13.923971 3 0.525172 14.290644 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.968456686247066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7486 % Double Excitation Contribution (+/-): 0.2462 % / 1.0052 % ||T1||/||T2|| : 8.8833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.679498 | | 3 2 | 1 2 | 79 | | 0.679498 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024965 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198745 Printed all double excitations greater than 0.022373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5139 % Double Excitation Contribution (+/-): 0.2652 % / 1.2209 % ||T1||/||T2|| : 8.1419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.688438 | | 3 2 | 1 2 | 79 | | 0.688438 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030819 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8866 % Double Excitation Contribution (+/-): 0.1966 % / 0.9168 % ||T1||/||T2|| : 9.4243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.672705 | | 3 2 | 2 2 | 80 | | 0.672705 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005538 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005537 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005538 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005537 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.005228 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.009391 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.006126 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005570 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017762 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008537 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.005052 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.004537 | | 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005499 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.006113 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009358 | | 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | 0.004805 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005570 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017762 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.006113 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008537 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009358 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.005052 | | 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | -0.004805 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.005228 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.009391 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.004537 | | 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005499 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.006126 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005489 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | -0.004971 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.010873 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.007203 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.007172 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.010873 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.005786 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.007203 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.007172 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.005406 | | 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | 0.006459 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | -0.004971 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.005406 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | -0.006224 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | 0.006459 | | 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.004560 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005489 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.009142 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.008161 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.005168 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006814 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.008063 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007696 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.008449 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.004977 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.005155 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.005117 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.006252 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.004415 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.008791 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.005473 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004308 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005531 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007270 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.005519 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004785 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.006578 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.018662 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.004344 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.007606 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.006018 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.004232 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004547 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.005010 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.005872 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006780 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.008503 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.007475 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.007463 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006757 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011797 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.006269 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.011275 | | 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | -0.004853 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004343 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.006331 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.008960 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.005872 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.006578 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.009142 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.008161 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.005168 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006814 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.008063 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007696 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.008449 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.004977 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.005155 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.005117 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.006252 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.004344 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.007606 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.006018 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.004232 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.004415 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.008791 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.005473 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004308 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005531 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007270 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006780 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.011275 | | 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | -0.004853 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004547 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.005010 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.008503 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.007475 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.007463 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006757 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011797 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.006269 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.006331 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.008960 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.018662 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004343 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.005519 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.004221 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= 0.511697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495724 13.489344 2 0.511712 13.924392 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.981916182736768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7486 % Double Excitation Contribution (+/-): 0.2462 % / 1.0052 % ||T1||/||T2|| : 8.8833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.679498 | | 3 2 | 1 2 | 79 | | 0.679498 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024965 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198745 Printed all double excitations greater than 0.022373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5154 % Double Excitation Contribution (+/-): 0.2649 % / 1.2196 % ||T1||/||T2|| : 8.1462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.688445 | | 3 2 | 1 2 | 79 | | 0.688445 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030800 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198510 Printed all double excitations greater than 0.024369 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.495724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495759 13.490298 Converged root to diff. -0.000035 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.997868858607944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7512 % Double Excitation Contribution (+/-): 0.2456 % / 1.0032 % ||T1||/||T2|| : 8.8927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.679508 | | 3 2 | 1 2 | 79 | | 0.679508 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024922 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.022350 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.1114531371 Total MP2 energy: -460.4671133500 Total CC2 energy: -460.4683693778 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4645808 | 12.64189 | 101963.701 | 96.83 | | ^1A1 | 2 | 0.5129410 | 13.95784 | 112577.546 | 97.42 | | ^1A1 | 3 | 0.5569272 | 15.15476 | 122231.385 | 97.32 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3853123 | 10.48488 | 84566.276 | 99.31 | | ^3A1 | 2 | 0.4794690 | 13.04702 | 105231.283 | 99.33 | | ^3A1 | 3 | 0.4997265 | 13.59825 | 109677.279 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3015161 | 8.20467 | 66175.134 | 96.62 | | ^1B1 | 2 | 0.4293875 | 11.68423 | 94239.657 | 96.69 | | ^1B1 | 3 | 0.4767379 | 12.97270 | 104631.884 | 96.75 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2799246 | 7.61713 | 61436.339 | 99.08 | | ^3B1 | 2 | 0.4065877 | 11.06381 | 89235.679 | 99.09 | | ^3B1 | 3 | 0.4681958 | 12.74026 | 102757.095 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3015161 | 8.20467 | 66175.134 | 96.62 | | ^1B2 | 2 | 0.4293875 | 11.68423 | 94239.657 | 96.69 | | ^1B2 | 3 | 0.4767379 | 12.97270 | 104631.884 | 96.75 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2799246 | 7.61713 | 61436.339 | 99.08 | | ^3B2 | 2 | 0.4065877 | 11.06381 | 89235.679 | 99.09 | | ^3B2 | 3 | 0.4681958 | 12.74026 | 102757.095 | 98.99 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5129410 | 13.95783 | 112577.538 | 96.92 | | ^1A2 | 2 | 0.5160693 | 14.04296 | 113264.124 | 97.07 | | ^1A2 | 3 | 0.5536135 | 15.06459 | 121504.113 | 97.28 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4997260 | 13.59824 | 109677.176 | 99.17 | | ^3A2 | 2 | 0.5172741 | 14.07575 | 113528.549 | 99.04 | | ^3A2 | 3 | 0.5297849 | 14.41618 | 116274.340 | 99.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0037885702 2 ^1A1 -459.9554283299 3 ^1A1 -459.9114422059 1 ^3A1 -460.0830570677 2 ^3A1 -459.9889003692 3 ^3A1 -459.9686429201 1 ^1B1 -460.1668532813 2 ^1B1 -460.0389819028 3 ^1B1 -459.9916314339 1 ^3B1 -460.1884448171 2 ^3B1 -460.0617817036 3 ^3B1 -460.0001736008 1 ^1B2 -460.1668532813 2 ^1B2 -460.0389819028 3 ^1B2 -459.9916314339 1 ^3B2 -460.1884448171 2 ^3B2 -460.0617817036 3 ^3B2 -460.0001736008 1 ^1A2 -459.9554283670 2 ^1A2 -459.9523000521 3 ^1A2 -459.9147558995 1 ^3A2 -459.9686433892 2 ^3A2 -459.9510952435 3 ^3A2 -459.9385844967 Total SCF energy: -460.1114531371 Total RSTAR energy: -460.4683693778 Total CCSD energy: -460.4822228043 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4615926 | 12.56057 | 101307.864 | 95.63 | | ^1A1 | 2 | 0.5098408 | 13.87347 | 111897.116 | 96.55 | | ^1A1 | 3 | 0.5521903 | 15.02586 | 121191.770 | 96.26 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3820070 | 10.39494 | 83840.851 | 99.08 | | ^3A1 | 2 | 0.4776794 | 12.99832 | 104838.500 | 99.17 | | ^3A1 | 3 | 0.4973606 | 13.53387 | 109158.037 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2988473 | 8.13205 | 65589.390 | 95.38 | | ^1B1 | 2 | 0.4267412 | 11.61222 | 93658.866 | 95.74 | | ^1B1 | 3 | 0.4749017 | 12.92273 | 104228.872 | 95.96 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2778367 | 7.56032 | 60978.116 | 98.84 | | ^3B1 | 2 | 0.4045935 | 11.00955 | 88797.998 | 98.92 | | ^3B1 | 3 | 0.4666876 | 12.69922 | 102426.085 | 98.84 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2988473 | 8.13205 | 65589.390 | 95.38 | | ^1B2 | 2 | 0.4267412 | 11.61222 | 93658.866 | 95.74 | | ^1B2 | 3 | 0.4749017 | 12.92273 | 104228.872 | 95.96 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2778367 | 7.56032 | 60978.116 | 98.84 | | ^3B2 | 2 | 0.4045935 | 11.00955 | 88797.998 | 98.92 | | ^3B2 | 3 | 0.4666876 | 12.69922 | 102426.085 | 98.84 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5098405 | 13.87347 | 111897.062 | 95.94 | | ^1A2 | 2 | 0.5128420 | 13.95514 | 112555.816 | 96.13 | | ^1A2 | 3 | 0.5479584 | 14.91071 | 120262.964 | 96.07 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4973597 | 13.53385 | 109157.833 | 98.98 | | ^3A2 | 2 | 0.5135124 | 13.97338 | 112702.949 | 98.79 | | ^3A2 | 3 | 0.5257803 | 14.30721 | 115395.430 | 99.07 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0206302061 2 ^1A1 -459.9723820262 3 ^1A1 -459.9300324668 1 ^3A1 -460.1002157753 2 ^3A1 -460.0045434445 3 ^3A1 -459.9848621875 1 ^1B1 -460.1833755517 2 ^1B1 -460.0554816062 3 ^1B1 -460.0073211163 1 ^3B1 -460.2043860636 2 ^3B1 -460.0776293512 3 ^3B1 -460.0155352192 1 ^1B2 -460.1833755517 2 ^1B2 -460.0554816062 3 ^1B2 -460.0073211163 1 ^3B2 -460.2043860636 2 ^3B2 -460.0776293512 3 ^3B2 -460.0155352192 1 ^1A2 -459.9723822697 2 ^1A2 -459.9693807673 3 ^1A2 -459.9342644166 1 ^3A2 -459.9848631164 2 ^3A2 -459.9687103812 3 ^3A2 -459.9564425355 Total SCF energy: -460.1114531371 Total RSTAR energy: -460.4822228043 Total CC3 energy: -460.4936281929 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4591135 | 12.49311 | 100763.758 | 94.65 | | ^1A1 | 2 | 0.5076791 | 13.81465 | 111422.678 | 95.84 | | ^1A1 | 3 | 0.5509218 | 14.99134 | 120913.355 | 95.60 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3816500 | 10.38522 | 83762.483 | 98.90 | | ^3A1 | 2 | 0.4767937 | 12.97422 | 104644.110 | 99.00 | | ^3A1 | 3 | 0.4957565 | 13.49022 | 108805.966 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2958813 | 8.05134 | 64938.445 | 94.39 | | ^1B1 | 2 | 0.4243800 | 11.54797 | 93140.642 | 94.82 | | ^1B1 | 3 | 0.4722465 | 12.85048 | 103646.116 | 95.01 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2759966 | 7.51025 | 60574.260 | 98.58 | | ^3B1 | 2 | 0.4031208 | 10.96947 | 88474.788 | 98.66 | | ^3B1 | 3 | 0.4645135 | 12.64005 | 101948.922 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2958813 | 8.05134 | 64938.445 | 94.39 | | ^1B2 | 2 | 0.4243800 | 11.54797 | 93140.642 | 94.82 | | ^1B2 | 3 | 0.4722465 | 12.85048 | 103646.116 | 95.01 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2759966 | 7.51025 | 60574.260 | 98.58 | | ^3B2 | 2 | 0.4031208 | 10.96947 | 88474.788 | 98.66 | | ^3B2 | 3 | 0.4645135 | 12.64005 | 101948.922 | 98.53 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5076770 | 13.81459 | 111422.225 | 95.08 | | ^1A2 | 2 | 0.5107082 | 13.89708 | 112087.501 | 95.27 | | ^1A2 | 3 | 0.5466631 | 14.87546 | 119978.685 | 95.39 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4957593 | 13.49030 | 108806.596 | 98.75 | | ^3A2 | 2 | 0.5117120 | 13.92439 | 112307.804 | 98.52 | | ^3A2 | 3 | 0.5251715 | 14.29064 | 115261.822 | 98.89 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0345147238 2 ^1A1 -459.9859491147 3 ^1A1 -459.9427064041 1 ^3A1 -460.1119782359 2 ^3A1 -460.0168345397 3 ^3A1 -459.9978717283 1 ^1B1 -460.1977468620 2 ^1B1 -460.0692481989 3 ^1B1 -460.0213817364 1 ^3B1 -460.2176315528 2 ^3B1 -460.0905073952 3 ^3B1 -460.0291147205 1 ^1B2 -460.1977468620 2 ^1B2 -460.0692481989 3 ^1B2 -460.0213817364 1 ^3B2 -460.2176315528 2 ^3B2 -460.0905073952 3 ^3B2 -460.0291147205 1 ^1A2 -459.9859511778 2 ^1A2 -459.9829199538 3 ^1A2 -459.9469650756 1 ^3A2 -459.9978688586 2 ^3A2 -459.9819161827 3 ^3A2 -459.9684566862 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 51368.247 13346.276 Date and time (Linux) : Wed Jan 22 22:57:02 2020 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 14 hours 16 minutes 12 seconds Total wall time used in DALTON: 3 hours 42 minutes 27 seconds Date and time (Linux) : Wed Jan 22 22:57:02 2020 Host name : nazare070.cluster