************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 18:34:47 2020 Host name : nazare074.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.100 ******************************************************************* *********** 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 0.05882790 Isotope 1 1 : 0.00000000 0.00000000 -2.04117210 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 -2.0411720977 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0588279023 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 : 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.209724 0.000000 1.000000 0.000000 IC 1.209724 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 417763.88 MHz ( 13.935103 cm-1) @ Nuclear repulsion energy : 8.095238095238 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 -1.04109776 -2.64620638 -8.82679437 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 1.88 seconds Total CPU time used in HERMIT: 2.20 seconds Total wall time used in HERMIT: 0.56 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884441 -10.692136 -8.073468 -2.533706 -0.692173 -0.270325 -0.222224 -0.090080 -0.017594 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 18:34:48 2020 Host name : nazare074.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.83 seconds WALL time used in FORMSUP is 0.23 seconds @ 1 -459.961000269 1.77D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003065 @ MULPOP H 0.11; Cl -0.11; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.082002797 3.56D-01 -1.21D-01 5 2 2 0 Virial theorem: -V/T = 1.998256 @ MULPOP H 0.17; Cl -0.17; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.089855109 9.62D-02 -7.85D-03 5 2 2 0 Virial theorem: -V/T = 1.999518 @ MULPOP H 0.18; Cl -0.18; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.090692011 2.50D-02 -8.37D-04 5 2 2 0 Virial theorem: -V/T = 1.999199 @ MULPOP H 0.19; Cl -0.19; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.090785261 4.50D-03 -9.32D-05 5 2 2 0 Virial theorem: -V/T = 1.999228 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 6 -460.090788526 8.44D-04 -3.26D-06 5 2 2 0 Virial theorem: -V/T = 1.999231 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 7 -460.090788643 2.24D-04 -1.17D-07 5 2 2 0 Virial theorem: -V/T = 1.999232 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 8 -460.090788651 6.00D-05 -8.73D-09 5 2 2 0 Virial theorem: -V/T = 1.999232 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 9 -460.090788652 8.07D-06 -4.55D-10 5 2 2 0 Virial theorem: -V/T = 1.999232 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 10 -460.090788652 7.23D-07 -5.91D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.090788651715 7.23D-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 -104.83785907 -10.56889639 -8.03693702 -1.15446196 -0.65938994 0.11705453 0.24526850 0.27187980 0.44182642 0.51354110 0.72490332 0.93847894 1.05479054 1.11534012 1.47099894 1.51546364 1.57654425 1.62260847 2.17720746 2.28266610 2.43080448 2.43509666 2.71951034 3.19001123 3.93472451 2 B1 -8.03381495 -0.48118650 0.29807600 0.44308259 0.83467275 1.13926784 1.38752593 1.55324498 1.78464619 2.15329716 2.31502449 3.15315324 3.89152987 3.93221463 4.29269074 4.38275827 4.67541096 5.22622385 6.20933304 6.25930445 8.53949321 8.59231820 3 B2 -8.03381495 -0.48118650 0.29807600 0.44308259 0.83467275 1.13926784 1.38752593 1.55324498 1.78464619 2.15329716 2.31502449 3.15315324 3.89152987 3.93221463 4.29269074 4.38275827 4.67541096 5.22622385 6.20933304 6.25930445 8.53949321 8.59231820 4 A2 0.51354110 1.47099894 1.51546364 2.43509666 3.93472451 4.00731385 4.17645546 4.35319527 7.20789120 8.25511520 8.70834897 E(LUMO) : 0.11705453 au (symmetry 1) - E(HOMO) : -0.48118650 au (symmetry 2) ------------------------------------------ gap : 0.59824103 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.384 0.373 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.090788651715 @ Nuclear repulsion: 8.095238095238 @ Electronic energy: -468.186026746953 @ Final gradient norm: 0.000000723135 Date and time (Linux) : Wed Jan 22 18:34:48 2020 Host name : nazare074.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 -0.0019 -0.0053 0.5511 -0.7270 -0.2298 -0.1121 2 H :s 0.0003 0.0004 0.0024 -0.0337 0.0371 -0.2046 0.3893 3 H :s 0.0002 0.0005 0.0059 -0.2012 0.1799 -0.2110 -1.7441 4 H :s 0.0000 0.0009 0.0015 -0.1539 0.1798 -3.0017 0.3539 5 H :pz -0.0002 -0.0001 -0.0007 0.0086 -0.0049 -0.0476 -0.0312 6 H :pz 0.0008 -0.0001 0.0022 0.0077 -0.0162 0.1537 0.2489 7 H :pz 0.0001 -0.0002 0.0014 0.0089 0.0045 -0.5470 -0.0385 11 H :dxx 0.0000 0.0000 0.0000 0.0015 0.0015 -0.0556 0.1011 12 H :dyy 0.0000 0.0000 0.0000 0.0015 0.0015 -0.0556 0.1011 13 H :dzz 0.0001 -0.0001 0.0004 0.0031 -0.0007 -0.1071 0.1744 14 H :fxxz -0.0001 0.0000 -0.0001 0.0006 0.0007 -0.0197 -0.0071 15 H :fyyz -0.0001 0.0000 -0.0001 0.0006 0.0007 -0.0197 -0.0071 16 H :fzzz -0.0001 -0.0001 -0.0001 0.0011 -0.0002 -0.0272 -0.0066 17 Cl :s 1.0002 -0.0002 -0.0000 -0.0001 0.0003 0.0008 -0.0041 18 Cl :s 0.0022 -1.0047 0.0021 -0.0085 0.0107 0.0225 -0.0663 19 Cl :s 0.0057 -0.0153 -0.0069 0.8922 0.3619 0.2971 -0.0018 20 Cl :s 0.0011 0.0093 -0.0008 0.0268 -0.0292 -0.4138 1.3604 21 Cl :s -0.0036 -0.0163 -0.0015 -0.0538 0.0091 -0.2652 -0.8306 22 Cl :s -0.0014 0.0012 0.0018 -0.0628 0.2074 4.4133 -2.8133 23 Cl :pz -0.0032 -0.0039 0.9889 0.0113 -0.0154 0.1564 0.3534 24 Cl :pz -0.0105 -0.0235 -0.0350 -0.1464 0.7778 0.3204 1.3439 25 Cl :pz 0.0062 0.0156 0.0224 -0.0088 0.0128 -0.7471 -2.3438 26 Cl :pz 0.0062 0.0131 0.0268 0.0393 -0.0418 0.6610 5.4801 27 Cl :pz 0.0024 0.0055 0.0074 0.0301 -0.0788 -1.4621 -2.2728 28 Cl :dxx -0.0005 0.0031 0.0008 -0.0056 0.0146 -0.0021 0.0688 29 Cl :dyy -0.0005 0.0031 0.0008 -0.0056 0.0146 -0.0021 0.0688 30 Cl :dzz -0.0006 0.0009 -0.0008 0.0161 -0.0343 -0.0281 -0.0191 31 Cl :dxx 0.0000 -0.0019 -0.0001 0.0109 -0.0206 -0.0795 0.1561 32 Cl :dyy 0.0000 -0.0019 -0.0001 0.0109 -0.0206 -0.0795 0.1561 33 Cl :dzz 0.0000 0.0043 0.0030 -0.0096 0.0297 0.0504 0.1703 34 Cl :dxx -0.0000 0.0014 0.0001 0.0054 -0.0069 -0.4009 0.6105 35 Cl :dyy -0.0000 0.0014 0.0001 0.0054 -0.0069 -0.4009 0.6105 36 Cl :dzz -0.0001 0.0013 -0.0007 0.0115 -0.0432 -0.1417 0.6301 37 Cl :fxxz -0.0003 -0.0008 -0.0015 0.0014 -0.0026 -0.0031 -0.0338 38 Cl :fyyz -0.0003 -0.0008 -0.0015 0.0014 -0.0026 -0.0031 -0.0338 39 Cl :fzzz -0.0002 -0.0008 -0.0011 -0.0016 0.0020 -0.0104 -0.0069 40 Cl :fxxz -0.0001 -0.0003 -0.0011 -0.0003 -0.0022 -0.1379 -0.6836 41 Cl :fyyz -0.0001 -0.0003 -0.0011 -0.0003 -0.0022 -0.1379 -0.6836 42 Cl :fzzz -0.0001 -0.0002 -0.0009 -0.0034 0.0054 -0.1867 -0.6549 43 Cl :g500 -0.0000 0.0006 0.0001 -0.0009 0.0026 -0.0002 0.0172 44 Cl :g500 -0.0000 0.0012 0.0002 -0.0018 0.0052 -0.0004 0.0344 45 Cl :g500 -0.0001 0.0006 -0.0002 0.0016 -0.0030 -0.0135 0.0171 46 Cl :g500 -0.0000 0.0006 0.0001 -0.0009 0.0026 -0.0002 0.0172 47 Cl :g500 -0.0001 0.0006 -0.0002 0.0016 -0.0030 -0.0135 0.0171 Orbital 8 9 10 11 12 13 14 1 H :s 0.1852 -0.2546 -0.0000 -0.6801 0.3092 1.8573 -0.4757 2 H :s -0.2561 0.2450 -0.0000 -0.3838 0.7521 2.5100 -1.3924 3 H :s -0.4799 1.7982 -0.0000 3.3941 7.8804 -0.3776 -15.4421 4 H :s 1.3516 4.2553 -0.0000 -0.2376 -0.7255 -0.2040 -3.1147 5 H :pz -0.0439 0.1093 0.0000 -0.5311 -0.1583 -0.6234 0.0884 6 H :pz 0.0684 -0.3667 -0.0000 1.7561 0.9034 3.0661 -0.8849 7 H :pz -0.7064 1.5255 -0.0000 -1.3355 3.1991 0.5601 -7.9835 8 H :dxx -0.0034 0.0042 -0.0009 -0.0083 0.0034 0.0160 -0.0087 9 H :dyy -0.0034 0.0042 0.0009 -0.0083 0.0034 0.0160 -0.0087 10 H :dzz -0.0044 0.0040 -0.0000 -0.0209 0.0082 0.0504 -0.0066 11 H :dxx -0.0574 0.0503 0.0012 -0.1228 0.0681 0.5386 -0.0673 12 H :dyy -0.0574 0.0503 -0.0012 -0.1228 0.0681 0.5386 -0.0673 13 H :dzz -0.1224 0.1118 -0.0000 -0.3157 0.3399 0.8507 -0.7171 14 H :fxxz -0.0179 0.0385 -0.0002 -0.1913 -0.0539 -0.2165 0.0229 15 H :fyyz -0.0179 0.0385 0.0002 -0.1913 -0.0539 -0.2165 0.0229 16 H :fzzz -0.0212 0.0522 0.0000 -0.2143 -0.0402 -0.2109 -0.0205 17 Cl :s -0.0121 -0.0078 0.0000 -0.0044 0.0263 -0.0003 0.0182 18 Cl :s -0.2087 -0.1337 0.0000 -0.0825 0.4977 -0.0179 0.3660 19 Cl :s -0.4095 -0.0637 0.0000 -0.3066 1.8547 -0.1395 1.4313 20 Cl :s 4.0074 3.5110 -0.0000 2.2451 -9.0928 0.8024 -10.0403 21 Cl :s -0.0895 -0.7661 0.0000 -1.1999 4.7116 -3.2676 18.9258 22 Cl :s -13.3194 -15.4865 0.0000 -5.0769 14.4785 -0.2821 18.0361 23 Cl :pz 0.0288 -0.5608 0.0000 -0.1060 -0.1155 0.8833 0.1842 24 Cl :pz 0.4182 -2.4322 -0.0000 -0.2386 0.0344 2.8836 0.1557 25 Cl :pz -0.1831 2.9253 0.0000 1.1011 1.5691 -6.3009 -1.5742 26 Cl :pz -0.4006 -4.3631 -0.0000 -3.2594 0.7686 17.6387 -6.5736 27 Cl :pz 0.6638 3.9112 0.0000 1.4535 0.6835 -1.7033 -3.1559 28 Cl :dxx 0.0863 0.1015 -0.0681 0.1020 -0.2669 -0.0298 -0.1749 29 Cl :dyy 0.0863 0.1015 0.0681 0.1020 -0.2669 -0.0298 -0.1749 30 Cl :dzz 0.1765 0.0634 0.0000 -0.0914 -0.2106 0.0788 -0.2390 31 Cl :dxx 0.5583 0.4932 -0.0523 0.2544 -1.1774 0.2312 -1.4847 32 Cl :dyy 0.5583 0.4932 0.0523 0.2544 -1.1774 0.2312 -1.4847 33 Cl :dzz 0.5447 0.3656 -0.0000 0.6694 -1.5204 -0.3806 -0.7376 34 Cl :dxx 2.0547 2.1079 -0.4874 1.1932 -3.4341 0.3836 -3.0733 35 Cl :dyy 2.0547 2.1079 0.4874 1.1932 -3.4341 0.3836 -3.0733 36 Cl :dzz 2.4693 1.1552 0.0000 0.0914 -5.5107 -1.5840 0.8443 37 Cl :fxxz 0.0003 0.0233 -0.0006 0.0285 0.0255 -0.0685 -0.0099 38 Cl :fyyz 0.0003 0.0233 0.0006 0.0285 0.0255 -0.0685 -0.0099 39 Cl :fzzz -0.0118 0.0224 0.0000 -0.0260 0.0413 -0.0228 -0.0695 40 Cl :fxxz -0.0193 0.6615 0.0086 0.3563 0.3725 -1.9968 -0.1700 41 Cl :fyyz -0.0193 0.6615 -0.0086 0.3563 0.3725 -1.9968 -0.1700 42 Cl :fzzz -0.0866 0.7726 0.0000 0.4222 0.6896 -1.6078 -0.7112 43 Cl :g500 0.0262 0.0229 0.0084 0.0190 -0.0740 -0.0107 -0.0509 44 Cl :g500 0.0524 0.0458 -0.0000 0.0379 -0.1481 -0.0215 -0.1019 45 Cl :g500 0.0645 0.0606 0.0065 0.0089 -0.1198 0.0314 -0.1447 46 Cl :g500 0.0262 0.0229 -0.0084 0.0190 -0.0740 -0.0107 -0.0509 47 Cl :g500 0.0645 0.0606 -0.0065 0.0089 -0.1198 0.0314 -0.1447 48 Cl :g500 0.0468 0.0302 0.0000 -0.0065 -0.0738 -0.0113 -0.0434 Orbital 15 11 H :dxx -0.0320 12 H :dyy 0.0320 28 Cl :dxx -0.4568 29 Cl :dyy 0.4568 31 Cl :dxx 0.7980 32 Cl :dyy -0.7980 34 Cl :dxx 0.5167 35 Cl :dyy -0.5167 40 Cl :fxxz 0.0454 41 Cl :fyyz -0.0454 43 Cl :g500 -0.1485 45 Cl :g500 -0.1482 46 Cl :g500 0.1485 47 Cl :g500 0.1482 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0001 -0.0080 -0.0572 -0.4025 -0.6698 0.0135 -0.8060 2 H :px -0.0001 0.0045 0.2183 1.4259 2.4438 -0.0989 3.0490 3 H :px -0.0000 -0.0261 -0.0494 -0.8802 -2.6968 -0.5687 -0.2806 4 H :dxz 0.0000 -0.0014 0.0021 -0.0028 0.0205 -0.0037 -0.0137 5 H :dxz -0.0001 -0.0035 0.0365 -0.0223 -0.2281 -0.1988 0.0865 6 H :fxxx 0.0000 -0.0016 -0.0223 -0.1489 -0.2503 0.0091 -0.3081 7 H :fxyy 0.0000 -0.0016 -0.0223 -0.1489 -0.2503 0.0091 -0.3081 8 H :fxzz 0.0000 -0.0020 -0.0139 -0.1550 -0.2668 -0.0232 -0.3108 9 Cl :px 0.9975 0.0079 -1.1938 0.1457 0.0781 3.2563 0.0587 10 Cl :px -0.0108 -0.9461 -4.5937 0.5795 0.3990 10.4542 0.1475 11 Cl :px 0.0043 -0.0239 5.2511 -0.5833 -0.0348 -15.8754 -0.4251 12 Cl :px 0.0055 0.0252 -8.4699 0.9175 0.1054 26.6943 0.7520 13 Cl :px 0.0021 -0.0287 3.2681 -0.0195 0.5320 -4.7798 -0.0349 14 Cl :dxz -0.0027 0.0085 0.0132 0.1572 -0.0861 -0.0181 -0.7332 15 Cl :dxz 0.0072 -0.0066 -0.0156 -0.0372 -0.1159 -0.0238 1.2697 16 Cl :dxz -0.0001 0.0091 -0.0106 0.5196 -1.6178 -0.3479 1.0856 17 Cl :fxxx -0.0002 0.0007 0.0187 0.0017 0.0090 -0.0708 -0.0030 18 Cl :fxyy -0.0002 0.0007 0.0187 0.0017 0.0090 -0.0708 -0.0030 19 Cl :fxzz 0.0001 -0.0015 0.0085 -0.0066 -0.0013 -0.0496 -0.0030 20 Cl :fxxx -0.0001 -0.0031 1.1355 -0.1164 0.0308 -3.6345 -0.1397 21 Cl :fxyy -0.0001 -0.0031 1.1355 -0.1164 0.0308 -3.6345 -0.1397 22 Cl :fxzz -0.0002 -0.0074 1.1182 -0.1013 0.2007 -3.5434 -0.0627 23 Cl :g500 -0.0007 0.0013 0.0039 0.0062 0.0238 0.0025 -0.2393 24 Cl :g500 -0.0007 0.0013 0.0039 0.0062 0.0238 0.0025 -0.2393 25 Cl :g500 -0.0007 0.0016 0.0116 0.0073 -0.0062 -0.0298 -0.2306 Orbital 8 9 10 11 12 1 H :px 0.0000 -0.1258 -2.2337 -0.5576 -0.9190 2 H :px -0.0000 0.3593 8.6033 2.1505 3.9949 3 H :px -0.0000 -2.3728 -1.5676 -0.5816 2.1605 4 H :dxz 0.0000 0.0265 0.0361 0.0001 -0.1652 5 H :dxz -0.0000 -0.7138 -0.1985 -0.0785 2.6551 6 H :fxxx 0.0002 -0.0539 -0.8397 -0.2045 -0.3255 7 H :fxyy -0.0006 -0.0539 -0.8397 -0.2045 -0.3255 8 H :fxzz 0.0000 -0.1170 -0.8419 -0.2200 -0.2389 9 Cl :px -0.0000 0.1559 -0.1737 1.0073 0.7792 10 Cl :px -0.0000 0.4313 -0.8799 4.6355 2.5269 11 Cl :px 0.0000 -0.8361 1.9450 -11.4330 -3.1167 12 Cl :px 0.0000 2.3933 -5.3217 30.8813 1.6709 13 Cl :px 0.0000 0.1482 0.7551 -2.6401 -0.9536 14 Cl :dxz 0.0000 0.3178 0.4048 0.1363 0.5577 15 Cl :dxz -0.0000 -0.5728 -0.6234 -0.2601 -0.4176 16 Cl :dxz -0.0000 -1.7965 -0.1427 -0.1630 1.5174 17 Cl :fxxx 0.0217 0.0060 0.0191 -0.1869 -0.0205 18 Cl :fxyy -0.0650 0.0060 0.0191 -0.1869 -0.0205 19 Cl :fxzz -0.0000 -0.0139 0.0993 -0.1529 0.0144 20 Cl :fxxx -0.2168 -0.4080 0.8336 -4.1838 -0.3612 21 Cl :fxyy 0.6503 -0.4080 0.8336 -4.1838 -0.3612 22 Cl :fxzz -0.0000 0.9463 0.2165 -4.2544 -1.7381 23 Cl :g500 0.0011 0.1139 0.1208 0.0454 0.1479 24 Cl :g500 -0.0032 0.1139 0.1208 0.0454 0.1479 25 Cl :g500 0.0000 0.0174 0.1039 0.0317 0.2803 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0001 -0.0080 -0.0572 -0.4025 -0.6698 0.0135 -0.8060 2 H :py -0.0001 0.0045 0.2183 1.4259 2.4438 -0.0989 3.0490 3 H :py -0.0000 -0.0261 -0.0494 -0.8802 -2.6968 -0.5687 -0.2806 4 H :dyz 0.0000 -0.0014 0.0021 -0.0028 0.0205 -0.0037 -0.0137 5 H :dyz -0.0001 -0.0035 0.0365 -0.0223 -0.2281 -0.1988 0.0865 6 H :fxxy 0.0000 -0.0016 -0.0223 -0.1489 -0.2503 0.0091 -0.3081 7 H :fyyy 0.0000 -0.0016 -0.0223 -0.1489 -0.2503 0.0091 -0.3081 8 H :fyzz 0.0000 -0.0020 -0.0139 -0.1550 -0.2668 -0.0232 -0.3108 9 Cl :py 0.9975 0.0079 -1.1938 0.1457 0.0781 3.2563 0.0587 10 Cl :py -0.0108 -0.9461 -4.5937 0.5795 0.3990 10.4542 0.1475 11 Cl :py 0.0043 -0.0239 5.2511 -0.5833 -0.0348 -15.8754 -0.4251 12 Cl :py 0.0055 0.0252 -8.4699 0.9175 0.1054 26.6943 0.7520 13 Cl :py 0.0021 -0.0287 3.2681 -0.0195 0.5320 -4.7798 -0.0349 14 Cl :dyz -0.0027 0.0085 0.0132 0.1572 -0.0861 -0.0181 -0.7332 15 Cl :dyz 0.0072 -0.0066 -0.0156 -0.0372 -0.1159 -0.0238 1.2697 16 Cl :dyz -0.0001 0.0091 -0.0106 0.5196 -1.6178 -0.3479 1.0856 17 Cl :fxxy -0.0002 0.0007 0.0187 0.0017 0.0090 -0.0708 -0.0030 18 Cl :fyyy -0.0002 0.0007 0.0187 0.0017 0.0090 -0.0708 -0.0030 19 Cl :fyzz 0.0001 -0.0015 0.0085 -0.0066 -0.0013 -0.0496 -0.0030 20 Cl :fxxy -0.0001 -0.0031 1.1355 -0.1164 0.0308 -3.6345 -0.1397 21 Cl :fyyy -0.0001 -0.0031 1.1355 -0.1164 0.0308 -3.6345 -0.1397 22 Cl :fyzz -0.0002 -0.0074 1.1182 -0.1013 0.2007 -3.5434 -0.0627 23 Cl :g500 -0.0007 0.0013 0.0039 0.0062 0.0238 0.0025 -0.2393 24 Cl :g500 -0.0007 0.0013 0.0039 0.0062 0.0238 0.0025 -0.2393 25 Cl :g500 -0.0007 0.0016 0.0116 0.0073 -0.0062 -0.0298 -0.2306 Orbital 8 9 10 11 12 1 H :py -0.0000 -0.1258 -2.2337 -0.5576 -0.9190 2 H :py 0.0000 0.3593 8.6033 2.1505 3.9949 3 H :py -0.0000 -2.3728 -1.5676 -0.5816 2.1605 4 H :dyz 0.0000 0.0265 0.0361 0.0001 -0.1652 5 H :dyz -0.0000 -0.7138 -0.1985 -0.0785 2.6551 6 H :fxxy -0.0006 -0.0539 -0.8397 -0.2045 -0.3255 7 H :fyyy 0.0002 -0.0539 -0.8397 -0.2045 -0.3255 8 H :fyzz -0.0000 -0.1170 -0.8419 -0.2200 -0.2389 9 Cl :py -0.0000 0.1559 -0.1737 1.0073 0.7792 10 Cl :py -0.0000 0.4313 -0.8799 4.6355 2.5269 11 Cl :py -0.0000 -0.8361 1.9450 -11.4330 -3.1167 12 Cl :py 0.0000 2.3933 -5.3217 30.8813 1.6709 13 Cl :py 0.0000 0.1482 0.7551 -2.6401 -0.9536 14 Cl :dyz 0.0000 0.3178 0.4048 0.1363 0.5577 15 Cl :dyz -0.0000 -0.5728 -0.6234 -0.2601 -0.4176 16 Cl :dyz -0.0000 -1.7965 -0.1427 -0.1630 1.5174 17 Cl :fxxy -0.0650 0.0060 0.0191 -0.1869 -0.0205 18 Cl :fyyy 0.0217 0.0060 0.0191 -0.1869 -0.0205 19 Cl :fyzz -0.0000 -0.0139 0.0993 -0.1529 0.0144 20 Cl :fxxy 0.6503 -0.4080 0.8336 -4.1838 -0.3612 21 Cl :fyyy -0.2168 -0.4080 0.8336 -4.1838 -0.3612 22 Cl :fyzz -0.0000 0.9463 0.2165 -4.2544 -1.7381 23 Cl :g500 -0.0032 0.1139 0.1208 0.0454 0.1479 24 Cl :g500 0.0011 0.1139 0.1208 0.0454 0.1479 25 Cl :g500 0.0000 0.0174 0.1039 0.0317 0.2803 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy 0.0018 0.0091 0.0256 -0.1486 -0.0000 0.0006 -0.0685 2 H :dxy -0.0025 -0.0640 -0.1373 1.3102 0.0000 0.0067 0.3131 3 H :fxyz 0.0005 0.0025 0.0247 0.0111 0.0000 -0.0049 -0.1166 4 Cl :dxy 0.1361 -0.9136 0.1179 -0.0898 0.0000 -0.3744 0.0540 5 Cl :dxy 0.1046 1.5959 -0.1891 0.1580 -0.0000 -2.4791 0.1558 6 Cl :dxy 0.9748 1.0334 -0.0720 -0.3066 0.0000 -0.6123 -0.0315 7 Cl :fxyz 0.0011 -0.0032 -0.0961 -0.0462 0.0000 0.0269 0.9275 8 Cl :fxyz -0.0172 0.0908 0.9839 0.7609 -0.0000 -0.0103 -0.3810 9 Cl :g500 -0.0167 -0.2970 0.0359 -0.0277 -0.2887 0.4410 0.0379 10 Cl :g500 -0.0167 -0.2970 0.0359 -0.0277 0.2887 0.4410 0.0379 11 Cl :g500 -0.0130 -0.2963 0.0316 -0.0173 0.0000 0.3528 -0.4349 Orbital 8 9 10 1 H :dxy 0.0225 0.1431 -1.2516 2 H :dxy -0.5990 0.5116 0.8484 3 H :fxyz -0.0554 1.2261 0.2361 4 Cl :dxy 0.0006 -0.1558 -0.1461 5 Cl :dxy -0.2859 0.5995 0.4601 6 Cl :dxy 0.0914 -0.0210 -0.1552 7 Cl :fxyz 0.8156 0.3984 -0.0455 8 Cl :fxyz -0.7570 0.2735 0.2730 9 Cl :g500 -0.0494 -0.0325 -0.0428 10 Cl :g500 -0.0494 -0.0325 -0.0428 11 Cl :g500 0.6444 -0.5507 -0.1125 Total CPU time used in SIRIUS : 1.45 seconds Total wall time used in SIRIUS : 0.39 seconds Date and time (Linux) : Wed Jan 22 18:34:48 2020 Host name : nazare074.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8379 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5689 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0369 Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0338 Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0338 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster MP2 energy : -460.3139333486879536 Iter. 1: Coupled cluster CC2 energy : -460.3139071319287154 Iter. 2: Coupled cluster CC2 energy : -460.3144438429224579 Iter. 3: Coupled cluster CC2 energy : -460.3145044600851747 Iter. 4: Coupled cluster CC2 energy : -460.3144981423777722 Iter. 5: Coupled cluster CC2 energy : -460.3144977849560746 Iter. 6: Coupled cluster CC2 energy : -460.3144979781881148 Iter. 7: Coupled cluster CC2 energy : -460.3144979462443871 Iter. 8: Coupled cluster CC2 energy : -460.3144979436469271 CC2 energy converged to within 0.10D-07 is -460.314497943647 Final 2-norm of the CC vector function: 7.85318663D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0907886517 Total MP2 energy: -460.3139333487 Total CC2 energy: -460.3144979436 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 44 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 87 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5104182739 13.8891877578 2 0.5184306350 14.1072151963 3 0.5636465634 15.3376031943 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.804079669786290 @@ 1 2 -459.796067308606041 @@ 1 3 -459.750851380282370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6774 % Double Excitation Contribution : 3.3226 % ||T1||/||T2|| : 5.3942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.906678 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.040636 | | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.038902 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.046554 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | -0.038902 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.046554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9116 Printed all single excitations greater than 0.196649 Printed all double excitations greater than 0.036456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5678 % Double Excitation Contribution : 2.4322 % ||T1||/||T2|| : 6.3336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.694263 | | 3 3 | 1 1 | 110 | | 0.694263 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.047911 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.047911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197553 Printed all double excitations greater than 0.031191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5140 % Double Excitation Contribution : 2.4860 % ||T1||/||T2|| : 6.2630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | -0.692378 | | 3 3 | 2 1 | 111 | | 0.692378 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.009915 | | 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | -0.008773 | | 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.013013 | | 2 1 2 1 | 2 9 1 1 | 88 9 | 3837 | -0.007324 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.007149 | | 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | 0.009946 | | 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | -0.008692 | | 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | -0.010206 | | 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | -0.012130 | | 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | 0.008233 | | 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.010356 | | 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.013088 | | 2 1 2 1 | 7 4 1 2 | 93 47 | 4325 | -0.006938 | | 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | -0.007586 | | 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | -0.008992 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.009915 | | 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | 0.008773 | | 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.013013 | | 3 1 3 1 | 2 9 1 1 | 111 9 | 6114 | 0.007324 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.007149 | | 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | -0.009946 | | 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | 0.008692 | | 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | 0.010206 | | 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | 0.012130 | | 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | -0.008233 | | 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.010356 | | 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.013088 | | 3 1 3 1 | 7 4 1 2 | 116 47 | 6717 | 0.006938 | | 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | 0.007586 | | 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | 0.008992 | | 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | -0.023798 | | 2 2 2 2 | 3 1 1 1 | 89 87 | 4003 | -0.007286 | | 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | -0.014464 | | 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.010147 | | 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.024080 | | 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.014469 | | 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.008701 | | 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.018318 | | 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | 0.006714 | | 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.010679 | | 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | 0.017885 | | 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | -0.017885 | | 3 2 3 2 | 3 2 1 1 | 112 88 | 6304 | -0.006334 | | 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.009427 | | 3 2 3 2 | 2 3 1 1 | 111 89 | 6194 | 0.006334 | | 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.009427 | | 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | 0.023798 | | 3 3 3 3 | 3 1 1 1 | 112 110 | 6326 | 0.007286 | | 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | 0.014464 | | 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.010147 | | 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.024080 | | 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.014469 | | 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.008701 | | 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.018318 | | 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | -0.006714 | | 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.010679 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | -0.008058 | | 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.025081 | | 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | -0.010230 | | 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.008429 | | 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.006545 | | 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | -0.009434 | | 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | 0.009150 | | 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.010224 | | 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | 0.015736 | | 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | -0.007942 | | 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | 0.009338 | | 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | -0.008236 | | 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | 0.009193 | | 1 2 2 1 | 8 2 1 2 | 54 25 | 10234 | 0.006567 | | 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | -0.027151 | | 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | 0.012456 | | 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | -0.012153 | | 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | -0.016184 | | 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | -0.007505 | | 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | -0.006486 | | 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | 0.008891 | | 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | 0.013363 | | 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | 0.018054 | | 4 1 3 2 | 1 8 1 1 | 90 54 | 12837 | -0.006906 | | 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | 0.018553 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | 0.008058 | | 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.025081 | | 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | 0.010230 | | 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.008429 | | 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | 0.027151 | | 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | -0.012456 | | 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | 0.012153 | | 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | 0.016184 | | 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.006545 | | 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | 0.009434 | | 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | -0.009150 | | 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.010224 | | 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | 0.015736 | | 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | 0.007942 | | 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | 0.009338 | | 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | 0.008236 | | 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | 0.009193 | | 1 3 3 1 | 8 2 1 2 | 65 25 | 15933 | -0.006567 | | 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | -0.018553 | | 1 4 3 2 | 8 1 1 1 | 65 47 | 15955 | 0.006906 | | 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | 0.007505 | | 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | -0.006486 | | 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | -0.008891 | | 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | 0.013363 | | 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | -0.018054 | | 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | 0.014349 | | 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | -0.007904 | | 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | 0.007289 | | 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | 0.009212 | | 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | -0.014349 | | 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | 0.007904 | | 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | -0.007289 | | 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | -0.009212 | | 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.012622 | | 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.008858 | | 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.008858 | | 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.012622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197498 Printed all double excitations greater than 0.006307 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 44 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 87 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4613949160 12.5551943327 2 0.4854482016 13.2097175265 3 0.5058145847 13.7639150025 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.853103027613599 @@ 1 2 -459.829049742093730 @@ 1 3 -459.808683358973724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2178 % Double Excitation Contribution (+/-): 0.2266 % / 0.5556 % ||T1||/||T2|| : 11.2626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.763215 | | 1 1 | 2 2 | 45 | | 0.299702 | | 1 1 | 3 2 | 46 | | -0.345696 | | 1 1 | 4 2 | 47 | | 0.340438 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005386 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.009739 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.005042 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.009238 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.014892 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.011580 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.008921 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.005533 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.003937 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.004333 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.007347 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.004796 | | 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.003593 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.005644 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.004988 | | 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | 0.004033 | | 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | -0.004036 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.006460 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.005604 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.005115 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | 0.007255 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | 0.009000 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.008249 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | 0.005927 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.007623 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.003964 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.004770 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.007164 | | 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | 0.004443 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.009299 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.016000 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | 0.003606 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004633 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.006400 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (+) 3830 | -0.003685 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.006337 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.004792 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.006411 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.006904 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.014401 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.017156 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.007952 | | 2 1 2 1 | 3 1 1 2 | 89 44 | (+) 3960 | -0.003617 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.007761 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.008322 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (+) 3786 | 0.004036 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.005330 | | 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | -0.003926 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.003703 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.005449 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.004993 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.007925 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.005773 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | 0.003625 | | 2 1 2 1 | 2 8 1 2 | 88 51 | (+) 3879 | 0.003626 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.009299 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.016000 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | 0.003606 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004633 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.006400 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (+) 6107 | -0.003685 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.006337 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.004792 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.006411 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.006904 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.014401 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.017156 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.007952 | | 3 1 3 1 | 3 1 1 2 | 112 44 | (+) 6260 | -0.003617 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.007761 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.008322 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (+) 6040 | 0.004036 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.005330 | | 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | -0.003926 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.003703 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.005449 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.004993 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.007925 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.005773 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | 0.003625 | | 3 1 3 1 | 2 8 1 2 | 111 51 | (+) 6156 | 0.003626 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.004302 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.005563 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | -0.003564 | | 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.004057 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.004525 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.004383 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.003922 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | -0.005296 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.003564 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.004525 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | 0.004993 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | 0.005296 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.007157 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.007157 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.004302 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.003564 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.004525 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | 0.004993 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | 0.005296 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.005563 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.003564 | | 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.004057 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.004525 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.004383 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.003922 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | 0.005296 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.007157 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | 0.007157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.199216 Printed all double excitations greater than 0.003538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3792 % Double Excitation Contribution (+/-): 0.2529 % / 0.3679 % ||T1||/||T2|| : 12.6529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.682406 | | 3 3 | 1 1 | 110 | | 0.682406 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.029408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.015758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2125 % Double Excitation Contribution (+/-): 0.1997 % / 0.5878 % ||T1||/||T2|| : 11.2242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.695537 | | 3 3 | 1 1 | 110 | | -0.695537 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.036257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199211 Printed all double excitations greater than 0.017748 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3438104675 9.3555587261 2 0.4336874551 11.8012359664 3 0.4830884161 13.1455044980 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.970687476162198 @@ 2 2 -459.880810488595614 @@ 2 3 -459.831409527544224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8319 % Double Excitation Contribution : 3.1681 % ||T1||/||T2|| : 5.5285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.930354 | | 1 2 | 4 1 | 50 | | 0.233817 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.063384 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.050439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.196806 Printed all double excitations greater than 0.035598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1243 % Double Excitation Contribution : 2.8757 % ||T1||/||T2|| : 5.8115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.235581 | | 1 2 | 2 1 | 48 | | -0.561639 | | 1 2 | 3 1 | 49 | | 0.739761 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.045927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.197103 Printed all double excitations greater than 0.033916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8836 % Double Excitation Contribution : 3.1164 % ||T1||/||T2|| : 5.5757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.776612 | | 1 2 | 3 1 | 49 | | 0.591062 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.046599 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.048076 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.040690 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.056243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196859 Printed all double excitations greater than 0.035307 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3252632007 8.8508619240 2 0.4048152780 11.0155840649 3 0.4746755368 12.9165784061 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.989234742933832 @@ 2 2 -459.909682665602247 @@ 2 3 -459.839822406877204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1062 % Double Excitation Contribution (+/-): 0.2350 % / 0.6588 % ||T1||/||T2|| : 10.5301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.884859 | | 1 2 | 2 1 | 48 | | 0.255256 | | 1 2 | 3 1 | 49 | | -0.214136 | | 1 2 | 4 1 | 50 | | 0.297153 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.027442 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.019489 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.022622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2356 % Double Excitation Contribution (+/-): 0.2007 % / 0.5636 % ||T1||/||T2|| : 11.3943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.361687 | | 1 2 | 2 1 | 48 | | -0.471325 | | 1 2 | 3 1 | 49 | | 0.764449 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004289 | | 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.004010 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.004423 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.007362 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.003774 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.009612 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.007660 | | 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | -0.004661 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.006833 | | 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.004013 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.004784 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.006382 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.009500 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | 0.003754 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | -0.005297 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | -0.003657 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | 0.005064 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.009287 | | 2 1 1 1 | 16 21 2 2 | 39 64 | (-) 6339 | -0.004221 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.007722 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.004385 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.004679 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.012853 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.006607 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.006478 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.003962 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.004078 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | 0.006525 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.014186 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.007922 | | 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.005190 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.005730 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.006484 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004149 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.007366 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006457 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.012026 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | -0.004380 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.006080 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | 0.006245 | | 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004354 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.004753 | | 2 1 1 1 | 19 26 1 2 | 19 69 | (-) 6819 | -0.004323 | | 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | 0.003837 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | 0.005258 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (-) 6842 | -0.003804 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | -0.004117 | | 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | -0.004941 | | 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | -0.004251 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.004691 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.004720 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006164 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | -0.003724 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | 0.004677 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.005778 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.006774 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.004164 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | -0.005067 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | 0.003587 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | 0.006130 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005610 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.009626 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.004640 | | 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | -0.003711 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.005414 | | 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | -0.004096 | | 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.003967 | | 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | -0.005221 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.014759 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.006727 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.007066 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.011514 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.014882 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.006227 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.007178 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | 0.006371 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.006721 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.009143 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.006481 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.005244 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.012592 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.010826 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.005325 | | 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | -0.004122 | | 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | 0.003534 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.005746 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | -0.004754 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.003991 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.005175 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.007850 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.003962 | | 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | 0.004288 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | -0.004024 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.005122 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004119 | | 1 1 2 1 | 19 26 1 2 | 65 69 | (+) 6865 | -0.003810 | | 1 1 2 1 | 28 27 1 2 | 74 70 | (+) 6974 | -0.003594 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.005705 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.003921 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.005935 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.010668 | | 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | -0.004418 | | 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | -0.003529 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | 0.004639 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.004472 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | -0.006245 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | -0.004811 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.004205 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.006484 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004149 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.007366 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006457 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.012026 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.003921 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.005935 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.006080 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | 0.005590 | | 4 3 1 1 | 5 11 2 2 | 16 34 | (-) 15460 | -0.003538 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | 0.006114 | | 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.003989 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.004115 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.003962 | | 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | 0.003793 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.004380 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.004385 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.004975 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.003717 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.003962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.003497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0633 % Double Excitation Contribution (+/-): 0.2496 % / 0.6871 % ||T1||/||T2|| : 10.2837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.816896 | | 1 2 | 3 1 | 49 | | 0.544065 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.021399 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.023891 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.028577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019357 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3438104675 9.3555587261 2 0.4336874551 11.8012359664 3 0.4830884161 13.1455044980 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.970687476162198 @@ 3 2 -459.880810488595614 @@ 3 3 -459.831409527544281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8319 % Double Excitation Contribution : 3.1681 % ||T1||/||T2|| : 5.5285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.930354 | | 1 3 | 4 1 | 61 | | 0.233817 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.050439 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.063384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.196806 Printed all double excitations greater than 0.035598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1243 % Double Excitation Contribution : 2.8757 % ||T1||/||T2|| : 5.8115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.235581 | | 1 3 | 2 1 | 59 | | -0.561639 | | 1 3 | 3 1 | 60 | | 0.739761 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.045927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.197103 Printed all double excitations greater than 0.033916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8836 % Double Excitation Contribution : 3.1164 % ||T1||/||T2|| : 5.5757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.776612 | | 1 3 | 3 1 | 60 | | 0.591062 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.040690 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.046599 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.056243 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.048076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196859 Printed all double excitations greater than 0.035307 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3252632007 8.8508619240 2 0.4048152780 11.0155840649 3 0.4746755368 12.9165784061 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.989234742933832 @@ 3 2 -459.909682665602247 @@ 3 3 -459.839822406877261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1062 % Double Excitation Contribution (+/-): 0.2350 % / 0.6588 % ||T1||/||T2|| : 10.5301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.884859 | | 1 3 | 2 1 | 59 | | 0.255256 | | 1 3 | 3 1 | 60 | | -0.214136 | | 1 3 | 4 1 | 61 | | 0.297153 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.022622 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.027442 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.019489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2356 % Double Excitation Contribution (+/-): 0.2007 % / 0.5636 % ||T1||/||T2|| : 11.3943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.361687 | | 1 3 | 2 1 | 59 | | -0.471325 | | 1 3 | 3 1 | 60 | | 0.764449 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004289 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.004423 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.006080 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.003921 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.005935 | | 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | -0.004096 | | 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.003967 | | 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | -0.005221 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.014882 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.007178 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.006721 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.014759 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.006727 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.007066 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.009143 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.006481 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.005244 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.009500 | | 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | -0.005297 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | 0.005064 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.012592 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.010826 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.005325 | | 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | -0.004122 | | 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | 0.003534 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.005746 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | -0.004754 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.004472 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.006478 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.003962 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.004078 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | -0.004024 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.005122 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004119 | | 3 1 1 1 | 17 41 1 2 | 17 84 | (+) 8317 | -0.003810 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.006774 | | 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.004010 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.006833 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.006484 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004149 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.007366 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006457 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.012026 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | -0.004380 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.004164 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | -0.005067 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | 0.003587 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | 0.006130 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005610 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.009626 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.004640 | | 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | -0.003711 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.005414 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.006484 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004149 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.007366 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006457 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.012026 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | -0.004811 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.004205 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.007362 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.003774 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.009612 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.007660 | | 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | -0.004661 | | 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | 0.004013 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.004784 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.010668 | | 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | -0.004418 | | 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | -0.003529 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | 0.004639 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.009287 | | 1 1 3 1 | 34 35 1 2 | 91 78 | (-) 7791 | -0.004221 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.007722 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.004385 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.004679 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.014186 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.007850 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.003962 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.012853 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.006607 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.007922 | | 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.005190 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.005730 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.006080 | | 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | -0.004288 | | 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004354 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.004753 | | 1 1 3 1 | 14 40 1 2 | 71 83 | (-) 8271 | -0.003804 | | 1 1 3 1 | 37 40 1 2 | 94 83 | (-) 8294 | -0.004323 | | 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | 0.003837 | | 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | -0.004941 | | 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | -0.004251 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.004691 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.004720 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006164 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | -0.003724 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | 0.004677 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.005705 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.003921 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.005935 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | 0.004380 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.003962 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.004385 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | 0.006245 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | -0.006371 | | 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | 0.003657 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.005175 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.003962 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.004975 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | 0.005590 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.006227 | | 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | -0.003754 | | 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | 0.004117 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.005778 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.003717 | | 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | 0.003793 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.011514 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.006382 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | -0.006525 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (-) 17749 | -0.003538 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | 0.006245 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | -0.006114 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | -0.005258 | | 2 1 3 2 | 20 21 1 1 | 65 67 | (+) 17753 | 0.003594 | | 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.003989 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.003991 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.004115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.003497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0633 % Double Excitation Contribution (+/-): 0.2496 % / 0.6871 % ||T1||/||T2|| : 10.2837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.816896 | | 1 3 | 3 1 | 60 | | 0.544065 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.023891 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.028577 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.021399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019357 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5184306303 14.1072150665 2 0.5219488646 14.2029510920 3 0.5598763307 15.2350099446 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.796067313376852 @@ 4 2 -459.792549079069033 @@ 4 3 -459.754621612953486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0576 % Double Excitation Contribution : 2.9424 % ||T1||/||T2|| : 5.7434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.692455 | | 3 2 | 1 1 | 23 | | 0.692436 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.044825 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050746 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.044825 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197036 Printed all double excitations greater than 0.034307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2088 % Double Excitation Contribution : 2.7912 % ||T1||/||T2|| : 5.9014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.692081 | | 3 2 | 1 1 | 23 | | 0.692089 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.042286 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.042286 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.042285 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.042285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197189 Printed all double excitations greater than 0.033414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4883 % Double Excitation Contribution : 2.5117 % ||T1||/||T2|| : 6.2300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | -0.690810 | | 3 2 | 2 1 | 24 | | 0.690806 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007627 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.007627 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010320 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.009407 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010321 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.009406 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | 0.006406 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.009483 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.009232 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.010109 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.027257 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.008020 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.012519 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.008238 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.012163 | | 4 2 2 1 | 8 2 1 2 | 54 25 | 2454 | -0.006548 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.016105 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.027258 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.012519 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.012161 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.016105 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.027257 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.012162 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.012519 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.016105 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | -0.006406 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.009483 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.008236 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.009232 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.010109 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.027258 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.012160 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.008020 | | 3 1 1 2 | 2 19 2 1 | 25 65 | 6425 | 0.006548 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.012519 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.016105 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.006423 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.013324 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.006423 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.006424 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | 0.013325 | | 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | -0.007547 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | 0.013325 | | 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | 0.007547 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.007547 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.007547 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.006424 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.013325 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.014298 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.007893 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.006899 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.009938 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.008484 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.016170 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | -0.008730 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.010540 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.009775 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.011946 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.012888 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.015916 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008726 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.010177 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.007467 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.012592 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.008280 | | 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | 0.006987 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.014301 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.007893 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.007265 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.009177 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.009741 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.010068 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.007264 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.007481 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.008857 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.009177 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.012592 | | 3 1 2 1 | 22 13 1 2 | 44 56 | 13784 | 0.006971 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.007262 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.009177 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.008698 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.012818 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.014299 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.007197 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.007893 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.025141 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | -0.008730 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.010120 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.012258 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.012591 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.010543 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.008772 | | 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.006588 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.012592 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.011217 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.009741 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.008699 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.007481 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.008858 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.009177 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.011218 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.012819 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.014300 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.007197 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.007893 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.016171 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | 0.008730 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.010540 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.012592 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.015916 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.010177 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.007467 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.012592 | | 3 2 2 2 | 21 15 1 1 | 43 101 | 16843 | -0.006971 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.006900 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.009938 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.010067 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.007263 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.025143 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | 0.008729 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.010120 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.012259 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.012592 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.008484 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.009775 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.011946 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.012889 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.010543 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008727 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.008773 | | 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.006588 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.012592 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.008281 | | 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | -0.006987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197472 Printed all double excitations greater than 0.006339 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5058149031 13.7639236666 2 0.5230979036 14.2342180339 3 0.5342634780 14.5380487696 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.808683040576682 @@ 4 2 -459.791400040059727 @@ 4 3 -459.780234465633953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2125 % Double Excitation Contribution (+/-): 0.1997 % / 0.5878 % ||T1||/||T2|| : 11.2244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.695536 | | 3 2 | 1 1 | 23 | | 0.695536 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.019588 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.019587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199211 Printed all double excitations greater than 0.017748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0944 % Double Excitation Contribution (+/-): 0.2077 % / 0.6978 % ||T1||/||T2|| : 10.4608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.698807 | | 3 2 | 1 1 | 23 | | 0.698810 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024380 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3808 % Double Excitation Contribution (+/-): 0.1456 % / 0.4736 % ||T1||/||T2|| : 12.6686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.690885 | | 3 2 | 2 1 | 24 | | 0.690868 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003661 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003662 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005059 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.004582 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005060 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.004582 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.003539 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.003970 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.007640 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.004528 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | 0.004342 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.004895 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005212 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.012686 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.006075 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.003469 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.005276 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.007313 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005212 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.012686 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.003470 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.005276 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.006075 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.007313 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.003540 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.003970 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.007641 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | 0.004342 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.004895 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.004528 | | 4 1 2 2 | 8 1 1 1 | 54 47 | (-) 4654 | 0.003523 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.004971 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004803 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.003253 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.004101 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.003254 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.006627 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.003726 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.006846 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.006627 | | 4 1 2 2 | 2 22 1 1 | 48 68 | (+) 6748 | 0.003252 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.004487 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.003727 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003559 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003559 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004803 | | 1 1 3 2 | 33 19 1 1 | 90 65 | (-) 6490 | -0.003523 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.004971 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.003951 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.003203 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.006999 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | -0.004749 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.007804 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.003593 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004198 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.004118 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005116 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.004608 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | 0.004522 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.005613 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.003913 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.006099 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006149 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.003785 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004340 | | 4 1 1 1 | 4 9 2 2 | 15 52 | (+) 13483 | -0.003211 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.004994 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.003724 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (+) 13742 | -0.003190 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004083 | | 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | -0.003461 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006473 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003375 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.004680 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.005954 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.004765 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.003573 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.003657 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | 0.004022 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.004331 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (+) 13087 | 0.003359 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (+) 13090 | -0.003271 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.004529 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.006230 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.004251 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.006190 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006138 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.007056 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.003468 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.003918 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.012305 | | 2 1 3 1 | 19 3 1 2 | 64 46 | (-) 13124 | 0.003541 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.003600 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.005610 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004352 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004779 | | 2 1 3 1 | 6 9 1 2 | 51 52 | (-) 13519 | -0.003553 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004225 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.004680 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.004251 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.003657 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | 0.004022 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.004332 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (+) 16123 | 0.003360 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (+) 16126 | 0.003271 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.004529 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004225 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.006190 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006139 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.007057 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.003468 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.003918 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006472 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.007803 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.003593 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005117 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.006230 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004198 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006149 | | 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.004118 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003375 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.004995 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.003724 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.003950 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.003203 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.007000 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | -0.004749 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.005954 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.004766 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.003573 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.012304 | | 2 2 3 2 | 18 5 1 1 | 63 91 | (-) 16183 | 0.003541 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.003600 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.005610 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004352 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.004609 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | 0.004523 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.005613 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.003913 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.006099 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004780 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.003785 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004341 | | 2 2 3 2 | 14 10 1 1 | 59 96 | (+) 16519 | -0.003211 | | 2 2 3 2 | 5 11 1 1 | 50 97 | (-) 16578 | -0.003553 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (+) 16778 | -0.003190 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004083 | | 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | -0.003461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.003148 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -460.3144979436469271 Iter. 1: Coupled cluster CCSD energy : -460.3278849581951135 Iter. 2: Coupled cluster CCSD energy : -460.3321463600958623 Iter. 3: Coupled cluster CCSD energy : -460.3321743508474810 Iter. 4: Coupled cluster CCSD energy : -460.3321621390678615 Iter. 5: Coupled cluster CCSD energy : -460.3321627740388067 Iter. 6: Coupled cluster CCSD energy : -460.3321623807019591 Iter. 7: Coupled cluster CCSD energy : -460.3321627669238865 Iter. 8: Coupled cluster CCSD energy : -460.3321627779508844 Iter. 9: Coupled cluster CCSD energy : -460.3321627627848329 Iter. 10: Coupled cluster CCSD energy : -460.3321627573070032 CCSD energy converged to within 0.10D-07 is -460.332162757307 Final 2-norm of the CC vector function: 2.41952884D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0907886517 Total RSTAR energy: -460.3144979436 Total CCSD energy: -460.3321627573 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5063683194 13.7789828914 2 0.5151435403 14.0177687987 3 0.5587654328 15.2047808753 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.825794437888703 @@ 1 2 -459.817019216995618 @@ 1 3 -459.773397324501616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3890 % Double Excitation Contribution : 4.6110 % ||T1||/||T2|| : 4.5483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.897782 | | 1 1 | 4 2 | 47 | | 0.202354 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.047879 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.045499 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.045499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9238 Printed all single excitations greater than 0.195335 Printed all double excitations greater than 0.042947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6127 % Double Excitation Contribution : 3.3873 % ||T1||/||T2|| : 5.3406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.690368 | | 3 3 | 1 1 | 110 | | 0.690368 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.054234 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.054234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.196583 Printed all double excitations greater than 0.036809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3907 % Double Excitation Contribution : 3.6093 % ||T1||/||T2|| : 5.1678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | -0.687977 | | 3 3 | 2 1 | 111 | | 0.687977 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.012781 | | 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | -0.011106 | | 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.016836 | | 2 1 2 1 | 2 9 1 1 | 88 9 | 3837 | -0.008570 | | 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | 0.010804 | | 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | -0.008975 | | 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | -0.009211 | | 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | -0.012296 | | 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | 0.008888 | | 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.010445 | | 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.014589 | | 2 1 2 1 | 7 4 1 2 | 93 47 | 4325 | -0.007641 | | 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | -0.010127 | | 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | -0.009509 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.012781 | | 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | 0.011106 | | 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.016836 | | 3 1 3 1 | 2 9 1 1 | 111 9 | 6114 | 0.008570 | | 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | -0.010804 | | 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | 0.008975 | | 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | 0.009211 | | 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | 0.012296 | | 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | -0.008888 | | 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.010445 | | 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.014589 | | 3 1 3 1 | 7 4 1 2 | 116 47 | 6717 | 0.007641 | | 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | 0.010127 | | 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | 0.009509 | | 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | -0.029730 | | 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | -0.014950 | | 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.009991 | | 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.027017 | | 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.017114 | | 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.010735 | | 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.022717 | | 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | 0.007869 | | 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.011591 | | 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | 0.020164 | | 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | -0.020164 | | 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.009791 | | 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.009791 | | 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | 0.029730 | | 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | 0.014950 | | 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.009991 | | 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.027017 | | 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.017114 | | 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.010735 | | 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.022717 | | 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | -0.007869 | | 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.011591 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | -0.008582 | | 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.030293 | | 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | -0.013189 | | 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | -0.008996 | | 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.011355 | | 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | -0.009684 | | 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.009875 | | 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | -0.012039 | | 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | 0.010811 | | 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.014585 | | 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | 0.017684 | | 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | -0.010268 | | 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | 0.011792 | | 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | -0.010222 | | 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | 0.010213 | | 1 2 2 1 | 6 2 1 2 | 52 25 | 10129 | -0.008055 | | 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | -0.031912 | | 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | 0.016313 | | 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | -0.014671 | | 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | -0.019645 | | 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | 0.008298 | | 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | -0.009332 | | 1 1 2 2 | 5 3 1 1 | 51 49 | 10102 | 0.007759 | | 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | 0.009967 | | 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | 0.015316 | | 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | 0.022036 | | 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | 0.022031 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | 0.008582 | | 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.030293 | | 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | 0.013189 | | 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | 0.008996 | | 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.011355 | | 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | 0.009684 | | 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | 0.031912 | | 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | -0.016313 | | 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | 0.014671 | | 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | 0.019645 | | 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.009875 | | 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | 0.012039 | | 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | -0.010811 | | 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.014585 | | 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | 0.017684 | | 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | 0.010268 | | 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | 0.011792 | | 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | 0.010222 | | 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | 0.010213 | | 1 3 3 1 | 6 2 1 2 | 63 25 | 15806 | 0.008055 | | 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | -0.022031 | | 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | -0.008298 | | 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | 0.009332 | | 1 1 3 3 | 5 3 1 1 | 62 60 | 15779 | 0.007759 | | 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | -0.009967 | | 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | 0.015316 | | 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | -0.022036 | | 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | 0.020483 | | 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | -0.012090 | | 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | 0.011455 | | 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | 0.013058 | | 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | -0.020483 | | 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | 0.012090 | | 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | -0.011455 | | 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | -0.013058 | | 3 3 2 2 | 2 1 1 1 | 24 23 | 19177 | 0.008344 | | 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.017270 | | 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | -0.008869 | | 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | 0.008869 | | 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.012279 | | 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.012279 | | 2 2 3 3 | 2 1 1 1 | 47 46 | 20005 | -0.008344 | | 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.017270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196358 Printed all double excitations greater than 0.007599 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4573127586 12.4441131785 2 0.4840542439 13.1717860081 3 0.5035908480 13.7034040504 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.874849998703382 @@ 1 2 -459.848108513446903 @@ 1 3 -459.828571909274558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9294 % Double Excitation Contribution (+/-): 0.2319 % / 0.8387 % ||T1||/||T2|| : 9.6127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.760920 | | 1 1 | 2 2 | 45 | | 0.301239 | | 1 1 | 3 2 | 46 | | -0.349458 | | 1 1 | 4 2 | 47 | | 0.345660 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005095 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.010357 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.004540 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.010175 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.017153 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.010919 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.011188 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.006725 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.005140 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.005270 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.007290 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.006396 | | 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004694 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.007182 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.006929 | | 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | 0.004870 | | 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.004289 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.009013 | | 1 1 1 1 | 4 4 2 1 | 47 4 | (-) 1085 | -0.004744 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.006913 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.005896 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | 0.007503 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | 0.010714 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.008685 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | 0.006490 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.009266 | | 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.004726 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.004868 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.005743 | | 1 1 1 1 | 8 3 2 2 | 51 46 | (-) 1321 | 0.004254 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.008649 | | 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | 0.005064 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.008201 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.017020 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | 0.004571 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.005078 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.008269 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.007829 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.004781 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.007896 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004346 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.008843 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.014848 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.017434 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.011267 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.007768 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.008861 | | 2 1 2 1 | 7 1 1 2 | 93 44 | (-) 4322 | -0.004178 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (+) 3786 | 0.004258 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.005339 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.005400 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.005624 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.005315 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.008098 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.005880 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.008201 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.017020 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | 0.004571 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.005078 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.008269 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.007829 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.004781 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.007896 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004346 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.008843 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.014848 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.017434 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.011267 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.007768 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.008861 | | 3 1 3 1 | 7 1 1 2 | 116 44 | (-) 6714 | -0.004178 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (+) 6040 | 0.004258 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.005339 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.005400 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.005624 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.005315 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.008098 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.005880 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.004857 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.007703 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.004186 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005143 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | -0.004491 | | 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.005518 | | 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | -0.004314 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.005077 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.006705 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006026 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | -0.005816 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.005077 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | 0.005315 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | 0.005816 | | 1 1 2 2 | 2 1 1 1 | 48 47 | (-) 9953 | 0.004277 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.010510 | | 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | 0.004990 | | 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | -0.004406 | | 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005116 | | 1 1 2 2 | 5 3 1 1 | 51 49 | (-) 10102 | 0.004797 | | 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | -0.004145 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.010510 | | 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | -0.004406 | | 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | 0.005116 | | 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.004797 | | 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | 0.004145 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.004857 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.005077 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | 0.005315 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | 0.005816 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.007703 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.004186 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005143 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | -0.004491 | | 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.005518 | | 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | -0.004314 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.005077 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.006705 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006026 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | 0.005816 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.010510 | | 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.004797 | | 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | -0.004145 | | 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | 0.004406 | | 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | -0.005116 | | 1 1 3 3 | 2 1 1 1 | 59 58 | (-) 15597 | 0.004277 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | 0.010510 | | 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | 0.004990 | | 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | 0.004406 | | 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005116 | | 1 1 3 3 | 5 3 1 1 | 62 60 | (-) 15779 | -0.004797 | | 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | 0.004145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.198926 Printed all double excitations greater than 0.004139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2195 % Double Excitation Contribution (+/-): 0.2911 % / 0.4894 % ||T1||/||T2|| : 11.2750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.680337 | | 3 3 | 1 1 | 110 | | 0.680337 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.032342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.199218 Printed all double excitations greater than 0.017669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0054 % Double Excitation Contribution (+/-): 0.1866 % / 0.8080 % ||T1||/||T2|| : 9.9771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.693947 | | 3 3 | 1 1 | 110 | | -0.693947 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.040001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199003 Printed all double excitations greater than 0.019946 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3422520122 9.3131509997 2 0.4302188867 11.7068514213 3 0.4805579507 13.0766470316 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.989910745142026 @@ 2 2 -459.901943870571870 @@ 2 3 -459.851604806610567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9406 % Double Excitation Contribution : 4.0594 % ||T1||/||T2|| : 4.8615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.919883 | | 1 2 | 4 1 | 50 | | 0.241660 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.066187 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.048474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.195899 Printed all double excitations greater than 0.040296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0295 % Double Excitation Contribution : 3.9705 % ||T1||/||T2|| : 4.9179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.251051 | | 1 2 | 2 1 | 48 | | -0.539632 | | 1 2 | 3 1 | 49 | | 0.743402 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.055817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.195989 Printed all double excitations greater than 0.039852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9317 % Double Excitation Contribution : 4.0683 % ||T1||/||T2|| : 4.8560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.782154 | | 1 2 | 3 1 | 49 | | 0.573966 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.047831 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.052758 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.043398 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.061921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195889 Printed all double excitations greater than 0.040340 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3237428881 8.8094921131 2 0.4024430919 10.9510335975 3 0.4726423575 12.8612527845 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.008419869216084 @@ 2 2 -459.929719665362711 @@ 2 3 -459.859520399781957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9135 % Double Excitation Contribution (+/-): 0.2151 % / 0.8714 % ||T1||/||T2|| : 9.5415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.877140 | | 1 2 | 2 1 | 48 | | 0.263445 | | 1 2 | 3 1 | 49 | | -0.221784 | | 1 2 | 4 1 | 50 | | 0.303656 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.029547 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.022333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198911 Printed all double excitations greater than 0.020847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0284 % Double Excitation Contribution (+/-): 0.1939 % / 0.7777 % ||T1||/||T2|| : 10.0958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.371216 | | 1 2 | 2 1 | 48 | | -0.458175 | | 1 2 | 3 1 | 49 | | 0.767392 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004566 | | 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.004629 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.006217 | | 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004388 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.006882 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004270 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.009653 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.007807 | | 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | -0.004790 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.008249 | | 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.003959 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006074 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.005367 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.009352 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | -0.005297 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | 0.005203 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.011620 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.010391 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.006426 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.005784 | | 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004489 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.016088 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.008337 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.007633 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005674 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005377 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | 0.005990 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.016313 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.007627 | | 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.004138 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.006170 | | 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | 0.003975 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.006972 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004085 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.008571 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006367 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.014356 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | -0.006028 | | 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.004023 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.007713 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | 0.007282 | | 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004607 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.004826 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | 0.004970 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | -0.004233 | | 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | -0.004965 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.004584 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.005098 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006042 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | 0.005706 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.005913 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.006964 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005413 | | 1 1 2 1 | 28 6 1 1 | 74 6 | (-) 574 | 0.004042 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | -0.005126 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | 0.007045 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005230 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.011164 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.005626 | | 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | -0.004041 | | 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | -0.004294 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | -0.004191 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.006877 | | 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | -0.004543 | | 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.004669 | | 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | -0.006281 | | 1 1 2 1 | 31 18 1 2 | 77 61 | (-) 6077 | 0.003954 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.015345 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.006234 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.008024 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.011090 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.015492 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.005720 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.007147 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | 0.006254 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.007389 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.009846 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.007543 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.005781 | | 1 1 2 1 | 10 20 1 2 | 56 63 | (-) 6256 | -0.004161 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.012024 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.009777 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.006173 | | 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | 0.004485 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.008013 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | -0.005126 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004038 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.004641 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.008821 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005674 | | 1 1 2 1 | 23 22 1 2 | 69 65 | (-) 6469 | 0.004139 | | 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | 0.004798 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.006061 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004693 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.006019 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.005141 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.008027 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.011818 | | 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | -0.004367 | | 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | -0.003954 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | 0.005206 | | 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.004727 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.005624 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | -0.007282 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | -0.005582 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.004821 | | 2 3 1 3 | 15 10 2 1 | 38 119 | (-) 11838 | -0.004077 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.006972 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004085 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.008571 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006367 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.014356 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.005141 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.008027 | | 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.004023 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.007713 | | 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | 0.004485 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | 0.006222 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | 0.007005 | | 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.004213 | | 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | 0.004089 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.004732 | | 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | -0.004489 | | 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | -0.003969 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005674 | | 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | 0.004423 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.006028 | | 2 3 3 1 | 13 1 1 1 | 58 1 | (-) 13258 | 0.003954 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.006426 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.005565 | | 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.004054 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004538 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.003943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8607 % Double Excitation Contribution (+/-): 0.2323 % / 0.9069 % ||T1||/||T2|| : 9.3154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.820679 | | 1 2 | 3 1 | 49 | | 0.534723 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.025037 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.031423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021347 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3422520122 9.3131509997 2 0.4302188867 11.7068514213 3 0.4805579507 13.0766470316 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.989910745141913 @@ 3 2 -459.901943870571756 @@ 3 3 -459.851604806610453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9406 % Double Excitation Contribution : 4.0594 % ||T1||/||T2|| : 4.8615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.919883 | | 1 3 | 4 1 | 61 | | 0.241660 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.048474 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.066187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.195899 Printed all double excitations greater than 0.040296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0295 % Double Excitation Contribution : 3.9705 % ||T1||/||T2|| : 4.9179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.251051 | | 1 3 | 2 1 | 59 | | -0.539632 | | 1 3 | 3 1 | 60 | | 0.743402 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.055817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.195989 Printed all double excitations greater than 0.039852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9317 % Double Excitation Contribution : 4.0683 % ||T1||/||T2|| : 4.8560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.782154 | | 1 3 | 3 1 | 60 | | 0.573966 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.043398 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.047831 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.061921 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.052758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195889 Printed all double excitations greater than 0.040340 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3237428881 8.8094921131 2 0.4024430919 10.9510335975 3 0.4726423575 12.8612527845 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.008419869216027 @@ 3 2 -459.929719665362654 @@ 3 3 -459.859520399781843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9135 % Double Excitation Contribution (+/-): 0.2151 % / 0.8714 % ||T1||/||T2|| : 9.5415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.877140 | | 1 3 | 2 1 | 59 | | 0.263445 | | 1 3 | 3 1 | 60 | | -0.221784 | | 1 3 | 4 1 | 61 | | 0.303656 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.022333 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.029547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198911 Printed all double excitations greater than 0.020847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0284 % Double Excitation Contribution (+/-): 0.1939 % / 0.7777 % ||T1||/||T2|| : 10.0958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.371216 | | 1 3 | 2 1 | 59 | | -0.458175 | | 1 3 | 3 1 | 60 | | 0.767392 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004566 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.006217 | | 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004388 | | 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004023 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.007713 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.005141 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.008027 | | 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | -0.004543 | | 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.004669 | | 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | -0.006281 | | 3 1 1 1 | 6 33 2 2 | 29 76 | (-) 7529 | -0.003954 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.015492 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.007147 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.007389 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.015345 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.006234 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.008024 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.009846 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.007543 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.005781 | | 3 1 1 1 | 8 35 1 2 | 8 78 | (-) 7708 | -0.004161 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.009352 | | 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | -0.005297 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | 0.005203 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.012024 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.009777 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.006173 | | 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | -0.004485 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.008013 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | -0.005126 | | 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.004727 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.005624 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.007633 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005674 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005377 | | 3 1 1 1 | 21 37 1 2 | 21 80 | (-) 7921 | 0.004139 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.006061 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004693 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.006964 | | 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.004629 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.008249 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.006972 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004085 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.008571 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006367 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.014356 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | -0.006028 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005413 | | 1 1 3 1 | 17 6 1 1 | 74 6 | (-) 574 | 0.004042 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | -0.005126 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | 0.007045 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005230 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.011164 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.005626 | | 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | -0.004041 | | 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | -0.004294 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | -0.004191 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.006877 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.006972 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004085 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.008571 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006367 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.014356 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | -0.005582 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.004821 | | 1 1 3 1 | 28 19 1 2 | 85 62 | (-) 6185 | -0.004077 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.006882 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.004270 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.009653 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.007807 | | 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | -0.004790 | | 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | 0.003959 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006074 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.011818 | | 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | -0.004367 | | 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | -0.003954 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | 0.005206 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.011620 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.010391 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.006426 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.005784 | | 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004489 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.016313 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.008821 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005674 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.016088 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.008337 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.007627 | | 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.004138 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.006170 | | 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | 0.003975 | | 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.004023 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.007713 | | 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | -0.004798 | | 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004607 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.004826 | | 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | -0.004965 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.004584 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.005098 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006042 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | 0.005706 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.006019 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.005141 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.008027 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | 0.006028 | | 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | -0.004489 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005674 | | 2 2 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.003954 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.006426 | | 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | 0.004485 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | 0.007282 | | 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | 0.004089 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | -0.006254 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.004641 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005674 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.005565 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | 0.006222 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.005720 | | 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.004054 | | 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | 0.004233 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.005913 | | 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | -0.003969 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004538 | | 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | 0.004423 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.011090 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.005367 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | -0.005990 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | 0.007282 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | -0.007005 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | -0.004970 | | 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.004213 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004038 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.004732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.003943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8607 % Double Excitation Contribution (+/-): 0.2323 % / 0.9069 % ||T1||/||T2|| : 9.3154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.820679 | | 1 3 | 3 1 | 60 | | 0.534723 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.025037 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.031423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021347 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5151437540 14.0177746122 2 0.5186391113 14.1128881229 3 0.5539053966 15.0725325627 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.817019003353096 @@ 4 2 -459.813523646042029 @@ 4 3 -459.778257360712871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9660 % Double Excitation Contribution : 4.0340 % ||T1||/||T2|| : 4.8775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.688055 | | 3 2 | 1 1 | 23 | | 0.688055 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.049053 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.059053 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.049053 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.059053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195925 Printed all double excitations greater than 0.040169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1737 % Double Excitation Contribution : 3.8263 % ||T1||/||T2|| : 5.0135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.687811 | | 3 2 | 1 1 | 23 | | 0.687812 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.046296 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.046296 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.046296 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.046296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196136 Printed all double excitations greater than 0.039122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1942 % Double Excitation Contribution : 3.8058 % ||T1||/||T2|| : 5.0275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | -0.685445 | | 3 2 | 2 1 | 24 | | 0.685446 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007948 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.007948 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.009976 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.011245 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.009976 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.011245 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | 0.009458 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.011976 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.010968 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.014195 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.033036 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.010327 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.016689 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.010450 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.016140 | | 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | 0.008063 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.019803 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.033036 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.016689 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.016140 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.019803 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.033036 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.016140 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.016689 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.019803 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | -0.009458 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.011976 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.010450 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.010968 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.014195 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.033036 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.016140 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.010327 | | 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | -0.008063 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.016689 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.019803 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.008585 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | 0.008711 | | 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | -0.008257 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.015420 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.008585 | | 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | 0.008711 | | 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | -0.008257 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.008585 | | 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | 0.008711 | | 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | -0.008257 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | 0.015420 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | 0.015420 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.008585 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | -0.008711 | | 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | 0.008257 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.015420 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.020907 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.012247 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.008080 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.012368 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.017058 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | -0.008273 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.010686 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.010789 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.012397 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.014574 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.016966 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008623 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.010260 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.017878 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.008998 | | 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | 0.007843 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.020907 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.012247 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.011868 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.012465 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.012769 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.009191 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.011868 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.010009 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009023 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.012465 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.017878 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.011868 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.012465 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.008904 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.011548 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.016970 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.020907 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.008476 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.012247 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.033333 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | -0.008273 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.013815 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.014950 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.017878 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.008766 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.017878 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.012780 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.012769 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.011548 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.010009 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009023 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.012465 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.012780 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.016970 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.020907 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.008476 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.012247 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.017058 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | 0.008273 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.010686 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.017878 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.016966 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.010260 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.017878 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.008904 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.008080 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.009191 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.011868 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.033333 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | 0.008273 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.013815 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.014950 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.017878 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.012368 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.010789 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.012397 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.014574 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.008766 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008623 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.017878 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.008998 | | 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | -0.007843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196157 Printed all double excitations greater than 0.007803 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5035889708 13.7033529689 2 0.5192001078 14.1281536147 3 0.5303112087 14.4305020513 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.828573786485777 @@ 4 2 -459.812962649524025 @@ 4 3 -459.801851548589070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0053 % Double Excitation Contribution (+/-): 0.1866 % / 0.8081 % ||T1||/||T2|| : 9.9767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.693948 | | 3 2 | 1 1 | 23 | | 0.693948 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.022034 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.022034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199003 Printed all double excitations greater than 0.019947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8134 % Double Excitation Contribution (+/-): 0.1979 % / 0.9887 % ||T1||/||T2|| : 9.1257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.697159 | | 3 2 | 1 1 | 23 | | 0.697159 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.028472 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.028472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198810 Printed all double excitations greater than 0.021786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1325 % Double Excitation Contribution (+/-): 0.1451 % / 0.7224 % ||T1||/||T2|| : 10.6899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.689430 | | 3 2 | 2 1 | 24 | | 0.689431 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003848 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003848 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005480 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005718 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005480 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005718 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004532 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.004644 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.003863 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.008483 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005730 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | 0.004776 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.005663 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005071 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.016607 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008471 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.007577 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.009443 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005071 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.016607 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.007577 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008471 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.009443 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004532 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.004644 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.003863 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.008483 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | 0.004776 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.005663 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005730 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005497 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004984 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.004171 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.004596 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.004333 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.004644 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.004171 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.005057 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.004596 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.004333 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.004644 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.007990 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.004108 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.006578 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.007990 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.004843 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.004108 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004984 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005497 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.003912 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.006813 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | -0.004014 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004246 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.008776 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.003914 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004335 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005447 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.005407 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | 0.004109 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.006093 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.003832 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.007253 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006016 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.004050 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004582 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005217 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004039 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004720 | | 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | -0.004117 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005427 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.006480 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.005936 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.004447 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.006135 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.004993 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.004634 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006312 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009120 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.005892 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.008552 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006439 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.010820 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.004289 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006129 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.016152 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.004758 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006823 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005973 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004409 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003871 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004439 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.006480 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.005892 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.004993 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.004634 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006312 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004439 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.008552 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006439 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.010820 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.004289 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006129 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005427 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.008776 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.003914 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005447 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009120 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004335 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006016 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005217 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004039 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.003912 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.006813 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | -0.004014 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.005936 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.004447 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.006135 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.016152 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.004758 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006823 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005973 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004246 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.005407 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | 0.004109 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.006093 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.003832 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.007253 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004409 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.004050 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004582 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003871 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004720 | | 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | -0.004117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.003726 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -460.3321627573070032 Iter. 1: Coupled cluster CC3 energy : -460.3410760312521006 Iter. 2: Coupled cluster CC3 energy : -460.3415313778880886 Iter. 3: Coupled cluster CC3 energy : -460.3416442552918397 Iter. 4: Coupled cluster CC3 energy : -460.3416473722356841 Iter. 5: Coupled cluster CC3 energy : -460.3416454824964603 Iter. 6: Coupled cluster CC3 energy : -460.3416455495889181 Iter. 7: Coupled cluster CC3 energy : -460.3416456130196934 Iter. 8: Coupled cluster CC3 energy : -460.3416456106929786 CC3 energy converged to within 0.10D-07 is -460.341645610693 Final 2-norm of the CC vector function: 5.59350126D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0907886517 Total RSTAR energy: -460.3321627573 Total CC3 energy: -460.3416456107 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.558765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5040972062 13.7171827569 2 0.5133474543 13.9688948133 3 0.5578727081 15.1804885996 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.837548404500581 @@ 1 2 -459.828298156352616 @@ 1 3 -459.783772902622331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3185 % Double Excitation Contribution : 5.6815 % ||T1||/||T2|| : 4.0744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.895090 | | 1 1 | 4 2 | 47 | | 0.200405 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.054994 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.055508 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.055508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9222 Printed all single excitations greater than 0.194235 Printed all double excitations greater than 0.047672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0287 % Double Excitation Contribution : 3.9713 % ||T1||/||T2|| : 4.9174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.688328 | | 3 3 | 1 1 | 110 | | 0.688328 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060269 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195988 Printed all double excitations greater than 0.039856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9130 % Double Excitation Contribution : 4.0870 % ||T1||/||T2|| : 4.8444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | -0.686338 | | 3 3 | 2 1 | 111 | | 0.686338 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.014010 | | 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | -0.012208 | | 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.018148 | | 2 1 2 1 | 2 9 1 1 | 88 9 | 3837 | -0.008982 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.008947 | | 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | 0.012062 | | 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | -0.009458 | | 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | -0.010968 | | 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | -0.013593 | | 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | 0.009296 | | 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.011993 | | 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.015889 | | 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | -0.010860 | | 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | -0.010152 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.014010 | | 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | 0.012208 | | 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.018148 | | 3 1 3 1 | 2 9 1 1 | 111 9 | 6114 | 0.008982 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.008947 | | 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | -0.012062 | | 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | 0.009458 | | 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | 0.010968 | | 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | 0.013593 | | 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | -0.009296 | | 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.011993 | | 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.015889 | | 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | 0.010860 | | 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | 0.010152 | | 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | -0.033172 | | 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | -0.015227 | | 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.010953 | | 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.029128 | | 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.017880 | | 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.011001 | | 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.023336 | | 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.011775 | | 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | 0.023694 | | 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | -0.023694 | | 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.010540 | | 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.010540 | | 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | 0.033172 | | 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | 0.015227 | | 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.010953 | | 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.029128 | | 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.017880 | | 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.011001 | | 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.023336 | | 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.011775 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | -0.008600 | | 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.032439 | | 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | -0.013556 | | 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | -0.009292 | | 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.012205 | | 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | -0.010438 | | 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.010609 | | 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | -0.013021 | | 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | 0.011966 | | 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.015535 | | 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | 0.018833 | | 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | -0.010764 | | 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | 0.012098 | | 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | -0.011442 | | 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | 0.011236 | | 1 2 2 1 | 6 2 1 2 | 52 25 | 10129 | -0.008388 | | 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | -0.034285 | | 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | 0.016914 | | 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | -0.016119 | | 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | -0.020337 | | 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | 0.009996 | | 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | -0.011304 | | 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | -0.008645 | | 1 1 2 2 | 5 3 1 1 | 51 49 | 10102 | 0.008855 | | 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | 0.010770 | | 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | 0.016097 | | 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | 0.022941 | | 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | 0.022775 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | 0.008600 | | 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.032439 | | 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | 0.013556 | | 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | 0.009292 | | 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.012205 | | 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | 0.010438 | | 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | 0.034285 | | 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | -0.016914 | | 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | 0.016119 | | 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | 0.020337 | | 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.010609 | | 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | 0.013021 | | 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | -0.011966 | | 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.015535 | | 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | 0.018833 | | 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | 0.010764 | | 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | 0.012098 | | 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | 0.011442 | | 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | 0.011236 | | 1 3 3 1 | 6 2 1 2 | 63 25 | 15806 | 0.008388 | | 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | -0.022775 | | 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | -0.009996 | | 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | 0.011304 | | 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | -0.008645 | | 1 1 3 3 | 5 3 1 1 | 62 60 | 15779 | 0.008855 | | 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | -0.010770 | | 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | 0.016097 | | 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | -0.022941 | | 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | 0.021871 | | 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | -0.012566 | | 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | 0.012665 | | 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | 0.013401 | | 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | -0.021871 | | 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | 0.012566 | | 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | -0.012665 | | 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | -0.013401 | | 3 3 2 2 | 2 1 1 1 | 24 23 | 19177 | 0.008324 | | 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.017826 | | 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | -0.010040 | | 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | 0.010040 | | 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.012693 | | 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.012693 | | 2 2 3 3 | 2 1 1 1 | 47 46 | 20005 | -0.008324 | | 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.017826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195870 Printed all double excitations greater than 0.008087 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= 0.557873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.504097 13.717190 2 0.513348 13.968904 3 0.557873 15.180507 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 -459.783772212882184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3185 % Double Excitation Contribution : 5.6815 % ||T1||/||T2|| : 4.0744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.895090 | | 1 1 | 4 2 | 47 | | 0.200405 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.054994 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.055508 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.055508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9222 Printed all single excitations greater than 0.194235 Printed all double excitations greater than 0.047672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0287 % Double Excitation Contribution : 3.9713 % ||T1||/||T2|| : 4.9174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.688328 | | 3 3 | 1 1 | 110 | | 0.688328 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060269 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195988 Printed all double excitations greater than 0.039856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9130 % Double Excitation Contribution : 4.0870 % ||T1||/||T2|| : 4.8444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | -0.686338 | | 3 3 | 2 1 | 111 | | 0.686338 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.014010 | | 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | -0.012208 | | 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.018148 | | 2 1 2 1 | 2 9 1 1 | 88 9 | 3837 | -0.008982 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.008947 | | 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | 0.012062 | | 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | -0.009458 | | 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | -0.010968 | | 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | -0.013593 | | 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | 0.009296 | | 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.011993 | | 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.015889 | | 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | -0.010860 | | 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | -0.010152 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.014010 | | 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | 0.012208 | | 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.018148 | | 3 1 3 1 | 2 9 1 1 | 111 9 | 6114 | 0.008982 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.008947 | | 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | -0.012062 | | 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | 0.009458 | | 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | 0.010968 | | 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | 0.013593 | | 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | -0.009296 | | 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.011993 | | 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.015889 | | 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | 0.010860 | | 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | 0.010152 | | 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | -0.033172 | | 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | -0.015227 | | 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.010953 | | 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.029128 | | 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.017880 | | 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.011001 | | 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.023336 | | 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.011775 | | 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | 0.023694 | | 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | -0.023694 | | 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.010540 | | 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.010540 | | 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | 0.033172 | | 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | 0.015227 | | 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.010953 | | 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.029128 | | 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.017880 | | 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.011001 | | 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.023336 | | 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.011775 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | -0.008600 | | 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.032439 | | 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | -0.013556 | | 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | -0.009292 | | 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.012205 | | 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | -0.010438 | | 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.010609 | | 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | -0.013021 | | 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | 0.011966 | | 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.015535 | | 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | 0.018833 | | 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | -0.010764 | | 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | 0.012098 | | 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | -0.011442 | | 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | 0.011236 | | 1 2 2 1 | 6 2 1 2 | 52 25 | 10129 | -0.008388 | | 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | -0.034285 | | 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | 0.016914 | | 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | -0.016119 | | 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | -0.020337 | | 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | 0.009996 | | 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | -0.011304 | | 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | -0.008645 | | 1 1 2 2 | 5 3 1 1 | 51 49 | 10102 | 0.008856 | | 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | 0.010770 | | 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | 0.016097 | | 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | 0.022941 | | 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | 0.022775 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | 0.008600 | | 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.032439 | | 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | 0.013556 | | 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | 0.009292 | | 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.012205 | | 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | 0.010438 | | 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | 0.034285 | | 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | -0.016914 | | 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | 0.016119 | | 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | 0.020337 | | 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.010609 | | 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | 0.013021 | | 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | -0.011966 | | 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.015535 | | 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | 0.018833 | | 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | 0.010764 | | 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | 0.012098 | | 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | 0.011442 | | 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | 0.011236 | | 1 3 3 1 | 6 2 1 2 | 63 25 | 15806 | 0.008388 | | 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | -0.022775 | | 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | -0.009996 | | 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | 0.011304 | | 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | -0.008645 | | 1 1 3 3 | 5 3 1 1 | 62 60 | 15779 | 0.008856 | | 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | -0.010770 | | 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | 0.016097 | | 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | -0.022941 | | 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | 0.021871 | | 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | -0.012566 | | 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | 0.012665 | | 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | 0.013401 | | 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | -0.021871 | | 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | 0.012566 | | 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | -0.012665 | | 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | -0.013401 | | 3 3 2 2 | 2 1 1 1 | 24 23 | 19177 | 0.008324 | | 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.017826 | | 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | -0.010040 | | 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | 0.010040 | | 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.012693 | | 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.012693 | | 2 2 3 3 | 2 1 1 1 | 47 46 | 20005 | -0.008324 | | 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.017826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195870 Printed all double excitations greater than 0.008087 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= 0.513348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.504150 13.718623 2 0.513401 13.970355 Converged root to diff. -0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.828244506246847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3393 % Double Excitation Contribution : 5.6607 % ||T1||/||T2|| : 4.0824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.895207 | | 1 1 | 4 2 | 47 | | 0.200415 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.054871 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.055269 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.055269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9223 Printed all single excitations greater than 0.194257 Printed all double excitations greater than 0.047584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0399 % Double Excitation Contribution : 3.9601 % ||T1||/||T2|| : 4.9246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.688368 | | 3 3 | 1 1 | 110 | | 0.688368 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060137 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.196000 Printed all double excitations greater than 0.039800 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.504150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.504161 13.718912 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.837484847471160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3431 % Double Excitation Contribution : 5.6569 % ||T1||/||T2|| : 4.0838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.895226 | | 1 1 | 4 2 | 47 | | 0.200426 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.054844 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.055237 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.055237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9223 Printed all single excitations greater than 0.194261 Printed all double excitations greater than 0.047568 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.503591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4564003316 12.4192847754 2 0.4834304466 13.1548116203 3 0.5022539099 13.6670241127 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.885245279140690 @@ 1 2 -459.858215164128183 @@ 1 3 -459.839391700812598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7025 % Double Excitation Contribution (+/-): 0.2856 % / 1.0118 % ||T1||/||T2|| : 8.7220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.762456 | | 1 1 | 2 2 | 45 | | 0.299540 | | 1 1 | 3 2 | 46 | | -0.346619 | | 1 1 | 4 2 | 47 | | 0.344145 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005342 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.011729 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.004968 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.011159 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.018884 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.011933 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.012286 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.007050 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.005410 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.005475 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.007660 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.006864 | | 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004982 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.007853 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.007504 | | 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | 0.005210 | | 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.004627 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.009730 | | 1 1 1 1 | 4 4 2 1 | 47 4 | (-) 1085 | -0.005087 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.007501 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.006164 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | 0.007967 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | 0.012401 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.009910 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | 0.006921 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.009630 | | 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.004939 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.005030 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.006287 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.009311 | | 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | 0.005328 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.009084 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.018819 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | 0.004657 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.005141 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.008582 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.008412 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.005246 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.008542 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.009641 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.017958 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.020878 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.013191 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.008495 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.009655 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (+) 3786 | 0.004984 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.006139 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.004593 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.005919 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.006433 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.005744 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.008933 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.006588 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.009084 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.018819 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | 0.004657 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.005141 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.008582 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.008412 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.005246 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.008542 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.009641 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.017958 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.020878 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.013191 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.008495 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.009655 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (+) 6040 | 0.004984 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.006139 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.004593 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.005919 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.006433 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.005744 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.008933 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.006588 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.004582 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.004582 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.005102 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.008453 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005410 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | -0.005278 | | 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.006379 | | 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | -0.004916 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.005711 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.007573 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006416 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | -0.006287 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.005711 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | 0.005744 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | 0.006287 | | 1 1 2 2 | 2 1 1 1 | 48 47 | (-) 9953 | 0.004770 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.012721 | | 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | 0.005627 | | 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | -0.004800 | | 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005274 | | 1 1 2 2 | 5 3 1 1 | 51 49 | (-) 10102 | 0.005576 | | 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | -0.004970 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.012721 | | 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | -0.004800 | | 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | 0.005274 | | 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.005576 | | 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | 0.004970 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.005102 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.005711 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | 0.005744 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | 0.006287 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.008453 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005410 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | -0.005278 | | 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.006379 | | 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | -0.004916 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.005711 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.007573 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006416 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | 0.006287 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.012721 | | 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.005576 | | 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | -0.004970 | | 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | 0.004800 | | 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | -0.005274 | | 1 1 3 3 | 2 1 1 1 | 59 58 | (-) 15597 | 0.004770 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | 0.012721 | | 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | 0.005627 | | 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | 0.004800 | | 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005274 | | 1 1 3 3 | 5 3 1 1 | 62 60 | (-) 15779 | -0.005576 | | 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | 0.004970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.004556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0816 % Double Excitation Contribution (+/-): 0.3615 % / 0.5569 % ||T1||/||T2|| : 10.3865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.680582 | | 3 3 | 1 1 | 110 | | 0.680582 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8078 % Double Excitation Contribution (+/-): 0.2247 % / 0.9675 % ||T1||/||T2|| : 9.1036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.693853 | | 3 3 | 1 1 | 110 | | -0.693853 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021838 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= 0.502254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456399 12.419262 2 0.483430 13.154801 3 0.502253 13.667011 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.839392192405171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7025 % Double Excitation Contribution (+/-): 0.2856 % / 1.0118 % ||T1||/||T2|| : 8.7220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.762456 | | 1 1 | 2 2 | 45 | | 0.299540 | | 1 1 | 3 2 | 46 | | -0.346619 | | 1 1 | 4 2 | 47 | | 0.344146 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005342 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.011729 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.004968 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.011159 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.018884 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.011933 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.012286 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.007050 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.005410 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.005475 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.007660 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.006864 | | 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004982 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.007853 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.007504 | | 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | 0.005210 | | 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.004627 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.009730 | | 1 1 1 1 | 4 4 2 1 | 47 4 | (-) 1085 | -0.005087 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.007501 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.006164 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | 0.007967 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | 0.012401 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.009910 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | 0.006921 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.009630 | | 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.004939 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.005030 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.006287 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.009311 | | 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | 0.005328 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.009084 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.018819 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | 0.004657 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.005141 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.008582 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.008412 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.005246 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.008542 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.009641 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.017958 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.020878 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.013191 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.008495 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.009655 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (+) 3786 | 0.004984 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.006139 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.004593 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.005919 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.006433 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.005744 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.008933 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.006588 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.009084 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.018819 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | 0.004657 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.005141 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.008582 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.008412 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.005246 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.008542 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.009641 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.017958 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.020878 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.013191 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.008495 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.009655 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (+) 6040 | 0.004984 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.006139 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.004593 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.005919 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.006433 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.005744 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.008933 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.006588 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.004582 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.004582 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.005102 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.008453 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005410 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | -0.005278 | | 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.006379 | | 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | -0.004916 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.005711 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.007573 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006416 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | -0.006287 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.005711 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | 0.005744 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | 0.006287 | | 1 1 2 2 | 2 1 1 1 | 48 47 | (-) 9953 | 0.004770 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.012721 | | 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | 0.005627 | | 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | -0.004800 | | 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005274 | | 1 1 2 2 | 5 3 1 1 | 51 49 | (-) 10102 | 0.005576 | | 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | -0.004970 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.012721 | | 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | -0.004800 | | 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | 0.005274 | | 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.005576 | | 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | 0.004970 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.005102 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.005711 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | 0.005744 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | 0.006287 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.008453 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005410 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | -0.005278 | | 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.006379 | | 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | -0.004916 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.005711 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.007573 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006416 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | 0.006287 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.012721 | | 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.005576 | | 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | -0.004970 | | 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | 0.004800 | | 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | -0.005274 | | 1 1 3 3 | 2 1 1 1 | 59 58 | (-) 15597 | 0.004770 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | 0.012721 | | 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | 0.005627 | | 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | 0.004800 | | 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005274 | | 1 1 3 3 | 5 3 1 1 | 62 60 | (-) 15779 | -0.005576 | | 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | 0.004970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.004556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0816 % Double Excitation Contribution (+/-): 0.3615 % / 0.5569 % ||T1||/||T2|| : 10.3865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.680582 | | 3 3 | 1 1 | 110 | | 0.680582 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8078 % Double Excitation Contribution (+/-): 0.2247 % / 0.9675 % ||T1||/||T2|| : 9.1036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.693853 | | 3 3 | 1 1 | 110 | | -0.693853 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021838 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= 0.483430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456415 12.419684 2 0.483425 13.154653 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.858220997477645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7041 % Double Excitation Contribution (+/-): 0.2852 % / 1.0107 % ||T1||/||T2|| : 8.7273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.762485 | | 1 1 | 2 2 | 45 | | 0.299536 | | 1 1 | 3 2 | 46 | | -0.346602 | | 1 1 | 4 2 | 47 | | 0.344134 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005340 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.011719 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.004965 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.011152 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.018871 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.011925 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.012279 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.007049 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.005409 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.005474 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.007658 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.006862 | | 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004981 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.007849 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.007500 | | 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | 0.005207 | | 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.004626 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.009726 | | 1 1 1 1 | 4 4 2 1 | 47 4 | (-) 1085 | -0.005085 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.007498 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.006162 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | 0.007959 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | 0.012391 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.009902 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | 0.006918 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.009627 | | 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.004939 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.005029 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.006284 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.009307 | | 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | 0.005327 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.009076 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.018805 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | 0.004658 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.005141 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.008581 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.008409 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.005243 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.008537 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.009636 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.017932 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.020849 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.013179 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.008491 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.009651 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (+) 3786 | 0.004979 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.006133 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.004586 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.005914 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.006430 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.005741 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.008927 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.006583 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.009076 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.018805 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | 0.004658 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.005141 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.008581 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.008409 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.005243 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.008537 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.009636 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.017932 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.020849 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.013179 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.008491 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.009651 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (+) 6040 | 0.004979 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.006133 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.004586 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.005914 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.006430 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.005741 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.008927 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.006583 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.004579 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.004579 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.005100 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.008448 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005409 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | -0.005274 | | 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.006373 | | 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | -0.004914 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.005707 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.007567 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006414 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | -0.006284 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.005707 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | 0.005741 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | 0.006284 | | 1 1 2 2 | 2 1 1 1 | 48 47 | (-) 9953 | 0.004768 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.012710 | | 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | 0.005625 | | 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | -0.004800 | | 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005274 | | 1 1 2 2 | 5 3 1 1 | 51 49 | (-) 10102 | 0.005573 | | 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | -0.004967 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.012710 | | 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | -0.004800 | | 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | 0.005274 | | 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.005573 | | 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | 0.004967 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.005100 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.005707 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | 0.005741 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | 0.006284 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.008448 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005409 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | -0.005274 | | 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.006373 | | 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | -0.004914 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.005707 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.007567 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006414 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | 0.006284 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.012710 | | 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.005573 | | 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | -0.004967 | | 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | 0.004800 | | 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | -0.005274 | | 1 1 3 3 | 2 1 1 1 | 59 58 | (-) 15597 | 0.004768 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | 0.012710 | | 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | 0.005625 | | 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | 0.004800 | | 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005274 | | 1 1 3 3 | 5 3 1 1 | 62 60 | (-) 15779 | -0.005573 | | 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | 0.004967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.198700 Printed all double excitations greater than 0.004554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0816 % Double Excitation Contribution (+/-): 0.3615 % / 0.5570 % ||T1||/||T2|| : 10.3865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.680581 | | 3 3 | 1 1 | 110 | | 0.680581 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019167 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456438 12.420309 Converged root to diff. -0.000023 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.885207657441356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7064 % Double Excitation Contribution (+/-): 0.2846 % / 1.0090 % ||T1||/||T2|| : 8.7353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.762522 | | 1 1 | 2 2 | 45 | | 0.299525 | | 1 1 | 3 2 | 46 | | -0.346587 | | 1 1 | 4 2 | 47 | | 0.344125 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005338 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.011704 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.004960 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.011142 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.018854 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.011916 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.012270 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.007047 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.005407 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.005472 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.007656 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.006857 | | 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004978 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.007843 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.007496 | | 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | 0.005204 | | 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.004623 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.009720 | | 1 1 1 1 | 4 4 2 1 | 47 4 | (-) 1085 | -0.005082 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.007493 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.006161 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | 0.007948 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | 0.012374 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.009890 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | 0.006915 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.009623 | | 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.004938 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.005027 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.006279 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.009302 | | 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | 0.005325 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.009066 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.018787 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | 0.004658 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.005142 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.008580 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.008404 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.005239 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.008532 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.009630 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.017890 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.020805 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.013159 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.008485 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.009645 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (+) 3786 | 0.004970 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.006125 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.004578 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.005908 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.006423 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.005737 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.008919 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.006576 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.009066 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.018787 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | 0.004658 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.005142 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.008580 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.008404 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.005239 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.008532 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.009630 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.017890 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.020805 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.013159 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.008485 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.009645 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (+) 6040 | 0.004970 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.006125 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.004578 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.005908 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.006423 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.005737 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.008919 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.006576 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.004574 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.004574 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.005097 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.008441 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005407 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | -0.005267 | | 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.006366 | | 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | -0.004909 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.005701 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.007558 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006411 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | -0.006280 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.005701 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | 0.005737 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | 0.006280 | | 1 1 2 2 | 2 1 1 1 | 48 47 | (-) 9953 | 0.004762 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.012691 | | 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | 0.005621 | | 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | -0.004799 | | 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005274 | | 1 1 2 2 | 5 3 1 1 | 51 49 | (-) 10102 | 0.005567 | | 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | -0.004962 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.012691 | | 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | -0.004799 | | 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | 0.005274 | | 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.005567 | | 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | 0.004962 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.005097 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.005701 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | 0.005737 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | 0.006280 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.008441 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005407 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | -0.005267 | | 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.006366 | | 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | -0.004909 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.005701 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.007558 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006411 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | 0.006280 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.012691 | | 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.005567 | | 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | -0.004962 | | 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | 0.004799 | | 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | -0.005274 | | 1 1 3 3 | 2 1 1 1 | 59 58 | (-) 15597 | 0.004762 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | 0.012691 | | 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | 0.005621 | | 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | 0.004799 | | 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005274 | | 1 1 3 3 | 5 3 1 1 | 62 60 | (-) 15779 | -0.005567 | | 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | 0.004962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.004549 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.480558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3400453964 9.2531059310 2 0.4285407411 11.6611867567 3 0.4783477000 13.0165030505 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.001600214266205 @@ 2 2 -459.913104869556207 @@ 2 3 -459.863297910699089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1211 % Double Excitation Contribution : 4.8789 % ||T1||/||T2|| : 4.4155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.915571 | | 1 2 | 4 1 | 50 | | 0.241437 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.075786 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.058636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.195060 Printed all double excitations greater than 0.044176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3870 % Double Excitation Contribution : 4.6130 % ||T1||/||T2|| : 4.5473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.247050 | | 1 2 | 2 1 | 48 | | -0.537544 | | 1 2 | 3 1 | 49 | | 0.742338 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.062530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.195333 Printed all double excitations greater than 0.042956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1260 % Double Excitation Contribution : 4.8740 % ||T1||/||T2|| : 4.4178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.780776 | | 1 2 | 3 1 | 49 | | 0.568900 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.056713 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.058749 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.049457 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.069557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195065 Printed all double excitations greater than 0.044154 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= 0.478348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340046 9.253135 2 0.428542 11.661232 3 0.478349 13.016534 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 -459.863296788968682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1211 % Double Excitation Contribution : 4.8789 % ||T1||/||T2|| : 4.4155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.915573 | | 1 2 | 4 1 | 50 | | 0.241436 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.075786 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.058637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.195060 Printed all double excitations greater than 0.044176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3870 % Double Excitation Contribution : 4.6130 % ||T1||/||T2|| : 4.5473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.247041 | | 1 2 | 2 1 | 48 | | -0.537550 | | 1 2 | 3 1 | 49 | | 0.742336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.062530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.195333 Printed all double excitations greater than 0.042956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1260 % Double Excitation Contribution : 4.8740 % ||T1||/||T2|| : 4.4178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.780771 | | 1 2 | 3 1 | 49 | | 0.568907 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.056713 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.058750 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.049456 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.069557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195065 Printed all double excitations greater than 0.044154 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= 0.428542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340106 9.254758 2 0.428602 11.662861 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.913043348774806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1398 % Double Excitation Contribution : 4.8602 % ||T1||/||T2|| : 4.4244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.915715 | | 1 2 | 4 1 | 50 | | 0.241369 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.075523 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.058358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.195079 Printed all double excitations greater than 0.044092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4007 % Double Excitation Contribution : 4.5993 % ||T1||/||T2|| : 4.5544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.247002 | | 1 2 | 2 1 | 48 | | -0.537622 | | 1 2 | 3 1 | 49 | | 0.742392 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.062376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.195347 Printed all double excitations greater than 0.042892 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340207 9.257510 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340207 9.257508 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 -460.001438433083706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1696 % Double Excitation Contribution : 4.8304 % ||T1||/||T2|| : 4.4387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.915916 | | 1 2 | 4 1 | 50 | | 0.241317 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.075106 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.057916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.195110 Printed all double excitations greater than 0.043956 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.472642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3223303050 8.7710537715 2 0.4015143463 10.9257611418 3 0.4709357293 12.8148130691 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.019315305704708 @@ 2 2 -459.940131264437298 @@ 2 3 -459.870709881360824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6835 % Double Excitation Contribution (+/-): 0.2712 % / 1.0453 % ||T1||/||T2|| : 8.6577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.877554 | | 1 2 | 2 1 | 48 | | 0.261481 | | 1 2 | 3 1 | 49 | | -0.219257 | | 1 2 | 4 1 | 50 | | 0.302769 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.034121 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.026988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198679 Printed all double excitations greater than 0.022948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8482 % Double Excitation Contribution (+/-): 0.2388 % / 0.9130 % ||T1||/||T2|| : 9.2640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.366226 | | 1 2 | 2 1 | 48 | | -0.460918 | | 1 2 | 3 1 | 49 | | 0.767071 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004618 | | 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.005234 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.006809 | | 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004688 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.008516 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004800 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.011556 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.009092 | | 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | -0.005113 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.009025 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006592 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.006578 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.011192 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | -0.006109 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | 0.005609 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.012781 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.011132 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.006924 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.006014 | | 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004681 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.017952 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.008985 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.007979 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005844 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005512 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | 0.007077 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.018897 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.008810 | | 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.004738 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.006919 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.007416 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004355 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.009216 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006798 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.015319 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | -0.006424 | | 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.004473 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.008420 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | 0.008255 | | 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004882 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.005077 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | 0.005476 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | -0.004640 | | 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | -0.005402 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.004974 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.005508 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006585 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | -0.004316 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | 0.006098 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006435 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.007529 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005967 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | -0.005507 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | 0.007507 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005576 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.011936 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.006218 | | 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | -0.004475 | | 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | -0.004477 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | -0.004313 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.007045 | | 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | -0.005016 | | 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.004986 | | 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | -0.006668 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.017769 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.007164 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.008403 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.013736 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.018703 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.006891 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.008600 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | 0.006785 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.007966 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.011326 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.008515 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.006226 | | 1 1 2 1 | 10 20 1 2 | 56 63 | (-) 6256 | -0.004388 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.014381 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.011504 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.006927 | | 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | 0.004983 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.008617 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | -0.005468 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004526 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.004978 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.009410 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005844 | | 1 1 2 1 | 23 22 1 2 | 69 65 | (-) 6469 | 0.004452 | | 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | 0.005396 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | -0.004328 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.006594 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.005056 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.006393 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.005305 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.008244 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.013448 | | 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | -0.004809 | | 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | -0.004449 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | 0.005482 | | 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.004805 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.005773 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | -0.008255 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | -0.006330 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.005168 | | 2 3 1 3 | 15 10 2 1 | 38 119 | (-) 11838 | -0.004344 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.007416 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004355 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.009216 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006798 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.015319 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.005305 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.008244 | | 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.004473 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.008420 | | 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | 0.004983 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | 0.006889 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | 0.007823 | | 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.004800 | | 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | 0.004529 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.005072 | | 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | -0.004681 | | 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | -0.004317 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005844 | | 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | 0.004589 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.006424 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.006924 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.006211 | | 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.004481 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004798 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.004293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6058 % Double Excitation Contribution (+/-): 0.2956 % / 1.0986 % ||T1||/||T2|| : 8.4098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.820036 | | 1 2 | 3 1 | 49 | | 0.533609 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.025608 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.029529 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.035799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198601 Printed all double excitations greater than 0.023615 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= 0.470936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322329 8.771022 2 0.401514 10.925743 3 0.470934 12.814779 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.870711122178193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6834 % Double Excitation Contribution (+/-): 0.2712 % / 1.0453 % ||T1||/||T2|| : 8.6577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.877559 | | 1 2 | 2 1 | 48 | | 0.261473 | | 1 2 | 3 1 | 49 | | -0.219247 | | 1 2 | 4 1 | 50 | | 0.302767 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.034122 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.026988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198679 Printed all double excitations greater than 0.022948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8482 % Double Excitation Contribution (+/-): 0.2388 % / 0.9130 % ||T1||/||T2|| : 9.2640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.366212 | | 1 2 | 2 1 | 48 | | -0.460924 | | 1 2 | 3 1 | 49 | | 0.767073 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004618 | | 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.005234 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.006809 | | 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004688 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.008516 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004800 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.011555 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.009092 | | 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | -0.005113 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.009025 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006592 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.006578 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.011192 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | -0.006109 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | 0.005609 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.012781 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.011132 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.006924 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.006014 | | 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004681 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.017952 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.008985 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.007979 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005844 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005512 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | 0.007077 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.018897 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.008810 | | 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.004738 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.006919 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.007415 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004355 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.009216 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006798 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.015320 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | -0.006425 | | 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.004473 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.008420 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | 0.008255 | | 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004882 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.005077 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | 0.005476 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | -0.004640 | | 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | -0.005402 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.004974 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.005508 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006585 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | -0.004317 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | 0.006098 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006435 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.007529 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005967 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | -0.005507 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | 0.007507 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005576 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.011936 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.006218 | | 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | -0.004475 | | 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | -0.004477 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | -0.004313 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.007045 | | 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | -0.005016 | | 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.004986 | | 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | -0.006667 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.017769 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.007164 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.008402 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.013735 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.018703 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.006891 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.008600 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | 0.006785 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.007965 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.011326 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.008515 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.006226 | | 1 1 2 1 | 10 20 1 2 | 56 63 | (-) 6256 | -0.004388 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.014381 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.011504 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.006927 | | 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | 0.004983 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.008617 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | -0.005468 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004526 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.004978 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.009410 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005844 | | 1 1 2 1 | 23 22 1 2 | 69 65 | (-) 6469 | 0.004452 | | 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | 0.005396 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | -0.004328 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.006594 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.005056 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.006393 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.005305 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.008244 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.013448 | | 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | -0.004809 | | 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | -0.004450 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | 0.005482 | | 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.004805 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.005773 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | -0.008255 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | -0.006330 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.005169 | | 2 3 1 3 | 15 10 2 1 | 38 119 | (-) 11838 | -0.004344 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.007415 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004355 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.009216 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006798 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.015320 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.005305 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.008244 | | 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.004473 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.008420 | | 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | 0.004983 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | 0.006889 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | 0.007823 | | 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.004800 | | 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | 0.004529 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.005072 | | 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | -0.004681 | | 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | -0.004317 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005844 | | 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | 0.004589 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.006425 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.006924 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.006211 | | 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.004481 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004798 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.004293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6058 % Double Excitation Contribution (+/-): 0.2956 % / 1.0986 % ||T1||/||T2|| : 8.4098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.820033 | | 1 2 | 3 1 | 49 | | 0.533614 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.025608 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.029529 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.035799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198601 Printed all double excitations greater than 0.023615 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= 0.401514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322397 8.772857 2 0.401574 10.927393 Converged root to diff. -0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.940071284687690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6904 % Double Excitation Contribution (+/-): 0.2695 % / 1.0401 % ||T1||/||T2|| : 8.6810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.877656 | | 1 2 | 2 1 | 48 | | 0.261422 | | 1 2 | 3 1 | 49 | | -0.219166 | | 1 2 | 4 1 | 50 | | 0.302704 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.033957 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.026820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8533 % Double Excitation Contribution (+/-): 0.2374 % / 0.9093 % ||T1||/||T2|| : 9.2848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.366156 | | 1 2 | 2 1 | 48 | | -0.460980 | | 1 2 | 3 1 | 49 | | 0.767104 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004614 | | 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.005217 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.006799 | | 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004684 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.008452 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004775 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.011496 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.009053 | | 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | -0.005104 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.009008 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006584 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.006546 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.011144 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | -0.006082 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | 0.005602 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.012754 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.011121 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.006914 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.006011 | | 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004678 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.017908 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.008971 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.007973 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005842 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005511 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | 0.007050 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.018831 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.008775 | | 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.004719 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.006902 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.007398 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004350 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.009204 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006788 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.015299 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | -0.006419 | | 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.004465 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.008406 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | 0.008231 | | 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004874 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.005071 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | 0.005456 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | -0.004632 | | 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | -0.005392 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.004964 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.005498 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006573 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | -0.004309 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | 0.006091 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006422 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.007515 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005956 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | -0.005492 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | 0.007498 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005566 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.011919 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.006202 | | 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | -0.004470 | | 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | -0.004474 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | -0.004312 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.007043 | | 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | -0.005000 | | 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.004973 | | 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | -0.006655 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.017666 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.007129 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.008391 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.013631 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.018583 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.006850 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.008552 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | 0.006770 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.007952 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.011288 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.008493 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.006218 | | 1 1 2 1 | 10 20 1 2 | 56 63 | (-) 6256 | -0.004385 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.014308 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.011451 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.006903 | | 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | 0.004975 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.008603 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | -0.005460 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004515 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.004969 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.009399 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005842 | | 1 1 2 1 | 23 22 1 2 | 69 65 | (-) 6469 | 0.004447 | | 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | 0.005380 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | -0.004305 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.006579 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.005048 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.006383 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.005304 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.008242 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.013408 | | 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | -0.004789 | | 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | -0.004439 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | 0.005479 | | 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.004805 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.005771 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | -0.008231 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | -0.006310 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.005162 | | 2 3 1 3 | 15 10 2 1 | 38 119 | (-) 11838 | -0.004338 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.007398 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004350 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.009204 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006788 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.015299 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.005304 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.008242 | | 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.004465 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.008406 | | 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | 0.004975 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | 0.006872 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | 0.007802 | | 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.004783 | | 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | 0.004524 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.005066 | | 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | -0.004678 | | 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | -0.004311 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005842 | | 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | 0.004587 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.006419 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.006914 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.006193 | | 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.004475 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004792 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198850 Printed all double excitations greater than 0.004283 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322470 8.774865 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.019175243503639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6977 % Double Excitation Contribution (+/-): 0.2676 % / 1.0346 % ||T1||/||T2|| : 8.7057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.877744 | | 1 2 | 2 1 | 48 | | 0.261383 | | 1 2 | 3 1 | 49 | | -0.219074 | | 1 2 | 4 1 | 50 | | 0.302667 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.033786 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.026647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198693 Printed all double excitations greater than 0.022823 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.480558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3400453964 9.2531059310 2 0.4285407411 11.6611867567 3 0.4783477000 13.0165030505 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.001600214266205 @@ 3 2 -459.913104869556207 @@ 3 3 -459.863297910699089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1211 % Double Excitation Contribution : 4.8789 % ||T1||/||T2|| : 4.4155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.915571 | | 1 3 | 4 1 | 61 | | 0.241437 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.058636 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.075786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.195060 Printed all double excitations greater than 0.044176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3870 % Double Excitation Contribution : 4.6130 % ||T1||/||T2|| : 4.5473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.247050 | | 1 3 | 2 1 | 59 | | -0.537544 | | 1 3 | 3 1 | 60 | | 0.742338 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.062530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.195333 Printed all double excitations greater than 0.042956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1260 % Double Excitation Contribution : 4.8740 % ||T1||/||T2|| : 4.4178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.780776 | | 1 3 | 3 1 | 60 | | 0.568900 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.049457 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.056713 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.069557 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.058749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195065 Printed all double excitations greater than 0.044154 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= 0.478348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340046 9.253135 2 0.428542 11.661232 3 0.478349 13.016534 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 -459.863296788968626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1211 % Double Excitation Contribution : 4.8789 % ||T1||/||T2|| : 4.4155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.915573 | | 1 3 | 4 1 | 61 | | 0.241436 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.058637 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.075786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.195060 Printed all double excitations greater than 0.044176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3870 % Double Excitation Contribution : 4.6130 % ||T1||/||T2|| : 4.5473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.247041 | | 1 3 | 2 1 | 59 | | -0.537550 | | 1 3 | 3 1 | 60 | | 0.742336 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.062530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.195333 Printed all double excitations greater than 0.042956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1260 % Double Excitation Contribution : 4.8740 % ||T1||/||T2|| : 4.4178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.780771 | | 1 3 | 3 1 | 60 | | 0.568907 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.049456 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.056713 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.069557 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.058750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195065 Printed all double excitations greater than 0.044154 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= 0.428542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340106 9.254758 2 0.428602 11.662861 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.913043348774750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1398 % Double Excitation Contribution : 4.8602 % ||T1||/||T2|| : 4.4244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.915715 | | 1 3 | 4 1 | 61 | | 0.241369 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.058358 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.075523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.195079 Printed all double excitations greater than 0.044092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4007 % Double Excitation Contribution : 4.5993 % ||T1||/||T2|| : 4.5544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.247002 | | 1 3 | 2 1 | 59 | | -0.537622 | | 1 3 | 3 1 | 60 | | 0.742392 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.062376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.195347 Printed all double excitations greater than 0.042892 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340207 9.257510 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340207 9.257508 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 -460.001438433083706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1696 % Double Excitation Contribution : 4.8304 % ||T1||/||T2|| : 4.4387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.915916 | | 1 3 | 4 1 | 61 | | 0.241317 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.057916 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.075106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.195110 Printed all double excitations greater than 0.043956 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.472642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3223303050 8.7710537715 2 0.4015143463 10.9257611418 3 0.4709357293 12.8148130691 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.019315305704708 @@ 3 2 -459.940131264437298 @@ 3 3 -459.870709881360824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6835 % Double Excitation Contribution (+/-): 0.2712 % / 1.0453 % ||T1||/||T2|| : 8.6577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.877554 | | 1 3 | 2 1 | 59 | | 0.261481 | | 1 3 | 3 1 | 60 | | -0.219257 | | 1 3 | 4 1 | 61 | | 0.302769 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.026988 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.034121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198679 Printed all double excitations greater than 0.022948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8482 % Double Excitation Contribution (+/-): 0.2388 % / 0.9130 % ||T1||/||T2|| : 9.2640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.366226 | | 1 3 | 2 1 | 59 | | -0.460918 | | 1 3 | 3 1 | 60 | | 0.767071 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004618 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.006809 | | 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004688 | | 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004473 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.008420 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.005305 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.008244 | | 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | -0.005016 | | 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.004986 | | 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | -0.006668 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.018703 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.008600 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.007966 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.017769 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.007164 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.008403 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.011326 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.008515 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.006226 | | 3 1 1 1 | 8 35 1 2 | 8 78 | (-) 7708 | -0.004388 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.011192 | | 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | -0.006109 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | 0.005609 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.014381 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.011504 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.006927 | | 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | -0.004983 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.008617 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | -0.005468 | | 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.004805 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.005773 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.007979 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005844 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005512 | | 3 1 1 1 | 21 37 1 2 | 21 80 | (-) 7921 | 0.004452 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | -0.004328 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.006594 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.005056 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.007529 | | 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.005234 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.009025 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.007416 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004355 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.009216 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006798 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.015319 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | -0.006424 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005967 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | -0.005507 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | 0.007507 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005576 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.011936 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.006218 | | 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | -0.004475 | | 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | -0.004477 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | -0.004313 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.007045 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.007416 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004355 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.009216 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006798 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.015319 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | -0.006330 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.005168 | | 1 1 3 1 | 28 19 1 2 | 85 62 | (-) 6185 | -0.004344 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.008516 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.004800 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.011556 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.009092 | | 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | -0.005113 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006592 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.013448 | | 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | -0.004809 | | 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | -0.004449 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | 0.005482 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.012781 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.011132 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.006924 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.006014 | | 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004681 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.018897 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.009410 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005844 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.017952 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.008985 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.008810 | | 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.004738 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.006919 | | 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.004473 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.008420 | | 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | -0.005396 | | 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004882 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.005077 | | 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | -0.005402 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.004974 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.005508 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006585 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | -0.004316 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | 0.006098 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.006393 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.005305 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.008244 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | 0.006424 | | 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | -0.004681 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005844 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.006924 | | 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | 0.004983 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | 0.008255 | | 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | 0.004529 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | -0.006785 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.004978 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005844 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.006211 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | 0.006889 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.006891 | | 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.004481 | | 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | 0.004640 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006435 | | 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | -0.004317 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004798 | | 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | 0.004589 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.013736 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.006578 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | -0.007077 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | 0.008255 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | -0.007823 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | -0.005476 | | 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.004800 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004526 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.005072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.004293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6058 % Double Excitation Contribution (+/-): 0.2956 % / 1.0986 % ||T1||/||T2|| : 8.4098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.820036 | | 1 3 | 3 1 | 60 | | 0.533609 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.029529 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.035799 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.025608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198601 Printed all double excitations greater than 0.023615 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= 0.470936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322329 8.771022 2 0.401514 10.925743 3 0.470934 12.814779 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.870711122178193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6834 % Double Excitation Contribution (+/-): 0.2712 % / 1.0453 % ||T1||/||T2|| : 8.6577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.877559 | | 1 3 | 2 1 | 59 | | 0.261473 | | 1 3 | 3 1 | 60 | | -0.219247 | | 1 3 | 4 1 | 61 | | 0.302767 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.026988 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.034122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198679 Printed all double excitations greater than 0.022948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8482 % Double Excitation Contribution (+/-): 0.2388 % / 0.9130 % ||T1||/||T2|| : 9.2640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.366212 | | 1 3 | 2 1 | 59 | | -0.460924 | | 1 3 | 3 1 | 60 | | 0.767073 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004618 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.006809 | | 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004688 | | 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004473 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.008420 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.005305 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.008244 | | 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | -0.005016 | | 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.004986 | | 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | -0.006667 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.018703 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.008600 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.007965 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.017769 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.007164 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.008402 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.011326 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.008515 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.006226 | | 3 1 1 1 | 8 35 1 2 | 8 78 | (-) 7708 | -0.004388 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.011192 | | 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | -0.006109 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | 0.005609 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.014381 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.011504 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.006927 | | 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | -0.004983 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.008617 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | -0.005468 | | 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.004805 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.005773 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.007979 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005844 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005512 | | 3 1 1 1 | 21 37 1 2 | 21 80 | (-) 7921 | 0.004452 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | -0.004328 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.006594 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.005056 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.007529 | | 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.005234 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.009025 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.007415 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004355 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.009216 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006798 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.015320 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | -0.006425 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005967 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | -0.005507 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | 0.007507 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005576 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.011936 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.006218 | | 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | -0.004475 | | 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | -0.004477 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | -0.004313 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.007045 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.007415 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004355 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.009216 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006798 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.015320 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | -0.006330 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.005169 | | 1 1 3 1 | 28 19 1 2 | 85 62 | (-) 6185 | -0.004344 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.008516 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.004800 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.011555 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.009092 | | 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | -0.005113 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006592 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.013448 | | 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | -0.004809 | | 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | -0.004450 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | 0.005482 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.012781 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.011132 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.006924 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.006014 | | 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004681 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.018897 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.009410 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005844 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.017952 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.008985 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.008810 | | 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.004738 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.006919 | | 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.004473 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.008420 | | 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | -0.005396 | | 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004882 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.005077 | | 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | -0.005402 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.004974 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.005508 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006585 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | -0.004317 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | 0.006098 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.006393 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.005305 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.008244 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | 0.006425 | | 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | -0.004681 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005844 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.006924 | | 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | 0.004983 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | 0.008255 | | 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | 0.004529 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | -0.006785 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.004978 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005844 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.006211 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | 0.006889 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.006891 | | 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.004481 | | 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | 0.004640 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006435 | | 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | -0.004317 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004798 | | 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | 0.004589 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.013735 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.006578 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | -0.007077 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | 0.008255 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | -0.007823 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | -0.005476 | | 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.004800 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004526 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.005072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.004293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6058 % Double Excitation Contribution (+/-): 0.2956 % / 1.0986 % ||T1||/||T2|| : 8.4098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.820033 | | 1 3 | 3 1 | 60 | | 0.533614 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.029529 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.035799 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.025608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198601 Printed all double excitations greater than 0.023615 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= 0.401514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322397 8.772857 2 0.401574 10.927393 Converged root to diff. -0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.940071284687690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6904 % Double Excitation Contribution (+/-): 0.2695 % / 1.0401 % ||T1||/||T2|| : 8.6810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.877656 | | 1 3 | 2 1 | 59 | | 0.261422 | | 1 3 | 3 1 | 60 | | -0.219166 | | 1 3 | 4 1 | 61 | | 0.302704 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.026820 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.033957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8533 % Double Excitation Contribution (+/-): 0.2374 % / 0.9093 % ||T1||/||T2|| : 9.2848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.366156 | | 1 3 | 2 1 | 59 | | -0.460980 | | 1 3 | 3 1 | 60 | | 0.767104 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004614 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.006799 | | 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004684 | | 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004465 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.008406 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.005304 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.008242 | | 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | -0.005000 | | 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.004973 | | 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | -0.006655 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.018583 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.008552 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.007952 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.017666 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.007129 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.008391 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.011288 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.008493 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.006218 | | 3 1 1 1 | 8 35 1 2 | 8 78 | (-) 7708 | -0.004385 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.011144 | | 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | -0.006082 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | 0.005602 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.014308 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.011451 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.006903 | | 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | -0.004975 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.008603 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | -0.005460 | | 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.004805 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.005771 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.007973 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005842 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005511 | | 3 1 1 1 | 21 37 1 2 | 21 80 | (-) 7921 | 0.004447 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | -0.004305 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.006579 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.005048 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.007515 | | 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.005217 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.009008 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.007398 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004350 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.009204 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006788 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.015299 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | -0.006419 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005956 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | -0.005492 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | 0.007498 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005566 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.011919 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.006202 | | 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | -0.004470 | | 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | -0.004474 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | -0.004312 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.007043 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.007398 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004350 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.009204 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006788 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.015299 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | -0.006310 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.005162 | | 1 1 3 1 | 28 19 1 2 | 85 62 | (-) 6185 | -0.004338 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.008452 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.004775 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.011496 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.009053 | | 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | -0.005104 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006584 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.013408 | | 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | -0.004789 | | 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | -0.004439 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | 0.005479 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.012754 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.011121 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.006914 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.006011 | | 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004678 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.018831 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.009399 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005842 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.017908 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.008971 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.008775 | | 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.004719 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.006902 | | 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.004465 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.008406 | | 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | -0.005380 | | 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004874 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.005071 | | 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | -0.005392 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.004964 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.005498 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006573 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | -0.004309 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | 0.006091 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.006383 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.005304 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.008242 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | 0.006419 | | 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | -0.004678 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005842 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.006914 | | 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | 0.004975 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | 0.008231 | | 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | 0.004524 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | -0.006770 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.004969 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005842 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.006193 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | 0.006872 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.006850 | | 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.004475 | | 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | 0.004632 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006422 | | 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | -0.004311 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004792 | | 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | 0.004587 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.013631 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.006546 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | -0.007050 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | 0.008231 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | -0.007802 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | -0.005456 | | 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.004783 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004515 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.005066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198850 Printed all double excitations greater than 0.004283 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322470 8.774865 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.019175243503582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6977 % Double Excitation Contribution (+/-): 0.2676 % / 1.0346 % ||T1||/||T2|| : 8.7057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.877744 | | 1 3 | 2 1 | 59 | | 0.261383 | | 1 3 | 3 1 | 60 | | -0.219074 | | 1 3 | 4 1 | 61 | | 0.302667 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.026647 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.033786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198693 Printed all double excitations greater than 0.022823 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.553905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5133530888 13.9690481343 2 0.5168481409 14.0641533400 3 0.5529965769 15.0478023220 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.828292521907997 @@ 4 2 -459.824797469801297 @@ 4 3 -459.788649033748811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2416 % Double Excitation Contribution : 4.7584 % ||T1||/||T2|| : 4.4739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.685497 | | 3 2 | 1 1 | 23 | | 0.685497 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.056024 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.064007 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.056024 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.064007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195184 Printed all double excitations greater than 0.043628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4174 % Double Excitation Contribution : 4.5826 % ||T1||/||T2|| : 4.5631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.685194 | | 3 2 | 1 1 | 23 | | 0.685194 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053385 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053385 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053385 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195364 Printed all double excitations greater than 0.042814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6958 % Double Excitation Contribution : 4.3042 % ||T1||/||T2|| : 4.7152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | -0.683779 | | 3 2 | 2 1 | 24 | | 0.683780 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010367 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.011464 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010367 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.011464 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | 0.010098 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.012912 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.012118 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.015057 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.035118 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.010814 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.017178 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.011610 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.017543 | | 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | 0.008482 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.020527 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.035118 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.017178 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.017543 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.020527 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.035118 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.017543 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.017178 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.020527 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | -0.010098 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.012912 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.011610 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.012118 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.015057 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.035118 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.017543 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.010814 | | 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | -0.008482 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.017178 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.020527 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | -0.008451 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.009976 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | 0.010043 | | 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | -0.009470 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.016481 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | -0.008451 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.009976 | | 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | 0.010043 | | 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | -0.009470 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | -0.008451 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.009976 | | 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | 0.010043 | | 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | -0.009470 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | 0.016481 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | 0.016481 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | 0.008451 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.009976 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | -0.010043 | | 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | 0.009470 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.016481 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.022236 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.012672 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.009779 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.012786 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.020147 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | -0.009809 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.011495 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.011957 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.013577 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.015757 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.018727 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.009117 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.010715 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018426 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.009371 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.022236 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.012672 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.012957 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.012829 | | 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | 0.008358 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.013853 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.010751 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.012957 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.010756 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009657 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.012829 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018426 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.012957 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.012829 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.008574 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.012506 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.018096 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.022236 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.008806 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.012672 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.037079 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | -0.009809 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.015110 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.015624 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018426 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.009672 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018426 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.013361 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.013853 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.012506 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.010756 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009657 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.012829 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.013361 | | 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | -0.008358 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.018096 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.022236 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.008806 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.012672 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.020147 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | 0.009809 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.011495 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018426 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.018727 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.010715 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018426 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.008574 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.009779 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.010751 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.012957 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.037079 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | 0.009809 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.015110 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.015624 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018426 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.012786 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.011957 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.013577 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.015757 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.009672 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.009117 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018426 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.009371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195648 Printed all double excitations greater than 0.008299 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= 0.552997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513354 13.969066 2 0.516849 14.064167 3 0.552997 15.047821 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 -459.788648341915234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2416 % Double Excitation Contribution : 4.7584 % ||T1||/||T2|| : 4.4739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.685497 | | 3 2 | 1 1 | 23 | | 0.685497 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.056024 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.064007 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.056024 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.064007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195184 Printed all double excitations greater than 0.043628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4174 % Double Excitation Contribution : 4.5826 % ||T1||/||T2|| : 4.5631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.685194 | | 3 2 | 1 1 | 23 | | 0.685194 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053385 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053385 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053385 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195364 Printed all double excitations greater than 0.042814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6958 % Double Excitation Contribution : 4.3042 % ||T1||/||T2|| : 4.7152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | -0.683780 | | 3 2 | 2 1 | 24 | | 0.683780 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010367 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.011464 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010367 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.011464 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | 0.010098 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.012912 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.012118 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.015057 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.035118 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.010814 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.017178 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.011609 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.017543 | | 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | 0.008482 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.020527 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.035118 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.017178 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.017543 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.020527 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.035118 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.017543 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.017178 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.020527 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | -0.010098 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.012912 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.011609 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.012118 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.015057 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.035118 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.017543 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.010814 | | 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | -0.008482 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.017178 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.020527 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | -0.008451 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.009976 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | 0.010043 | | 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | -0.009470 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.016481 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | -0.008451 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.009976 | | 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | 0.010043 | | 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | -0.009470 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | -0.008451 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.009976 | | 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | 0.010043 | | 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | -0.009470 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | 0.016481 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | 0.016481 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | 0.008451 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.009976 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | -0.010043 | | 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | 0.009470 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.016481 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.022236 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.012672 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.009779 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.012786 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.020147 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | -0.009809 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.011495 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.011957 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.013577 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.015757 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.018727 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.009117 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.010715 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018426 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.009371 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.022236 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.012672 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.012957 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.012829 | | 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | 0.008358 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.013853 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.010751 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.012957 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.010756 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009657 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.012829 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018426 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.012957 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.012829 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.008574 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.012506 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.018096 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.022236 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.008806 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.012672 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.037079 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | -0.009809 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.015110 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.015624 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018426 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.009672 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018426 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.013361 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.013853 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.012506 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.010756 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009657 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.012829 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.013361 | | 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | -0.008358 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.018096 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.022236 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.008806 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.012672 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.020147 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | 0.009809 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.011495 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018426 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.018727 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.010715 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018426 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.008574 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.009779 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.010751 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.012957 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.037079 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | 0.009809 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.015110 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.015624 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018426 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.012786 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.011957 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.013577 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.015757 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.009672 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.009117 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018426 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.009371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195648 Printed all double excitations greater than 0.008299 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= 0.516849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513397 13.970238 2 0.516887 14.065223 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.824758163135868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2535 % Double Excitation Contribution : 4.7465 % ||T1||/||T2|| : 4.4798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.685541 | | 3 2 | 1 1 | 23 | | 0.685541 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.055896 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063908 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.055896 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195196 Printed all double excitations greater than 0.043573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4283 % Double Excitation Contribution : 4.5717 % ||T1||/||T2|| : 4.5688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.685234 | | 3 2 | 1 1 | 23 | | 0.685234 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053279 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053279 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053279 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195375 Printed all double excitations greater than 0.042763 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.513397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513399 13.970306 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 -459.828246297537021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2535 % Double Excitation Contribution : 4.7465 % ||T1||/||T2|| : 4.4798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.685541 | | 3 2 | 1 1 | 23 | | 0.685541 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.055896 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063908 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.055896 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195196 Printed all double excitations greater than 0.043573 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.530311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5022304893 13.6663868068 2 0.5178052790 14.0901983916 3 0.5300538143 14.4234979916 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.839415121373918 @@ 4 2 -459.823840331736619 @@ 4 3 -459.811591796438847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8056 % Double Excitation Contribution (+/-): 0.2252 % / 0.9693 % ||T1||/||T2|| : 9.0952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.693847 | | 3 2 | 1 1 | 23 | | 0.693847 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025644 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.021858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5802 % Double Excitation Contribution (+/-): 0.2439 % / 1.1759 % ||T1||/||T2|| : 8.3327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.696353 | | 3 2 | 1 1 | 23 | | 0.696353 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031191 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198575 Printed all double excitations greater than 0.023831 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0077 % Double Excitation Contribution (+/-): 0.1709 % / 0.8214 % ||T1||/||T2|| : 9.9887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.689231 | | 3 2 | 2 1 | 24 | | 0.689231 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005638 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005828 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005638 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005828 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004811 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.005030 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.004031 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009042 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005908 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | 0.005302 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.006026 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005371 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.017676 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008739 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.008269 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.009773 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005371 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.017676 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.008269 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008739 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.009773 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004811 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.005030 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.004031 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009042 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | 0.005302 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.006026 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005908 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005734 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005242 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.005090 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.005425 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.005089 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.005370 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.005090 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.005955 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.005425 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.005089 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.005370 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.008591 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.004279 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.007205 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.008591 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.005167 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.004279 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005242 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005734 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.004633 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.007873 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | -0.004779 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004433 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.010183 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004407 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004780 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005804 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.005979 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | 0.004644 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.006654 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.004281 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.007830 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006722 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.004299 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004828 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005440 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004170 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004900 | | 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | -0.004284 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006504 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.007035 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.006678 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.005141 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.006728 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.005351 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.004945 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006515 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009422 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.006377 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.009130 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006869 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.011600 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.004467 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006374 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.018084 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005278 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007183 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006200 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004797 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004680 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.007035 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.006377 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.005351 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.004945 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006515 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004680 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.009130 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006869 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.011600 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.004467 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006374 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006504 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.010183 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004407 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005804 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009422 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004780 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006722 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005440 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004170 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.004633 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.007873 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | -0.004779 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.006678 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.005141 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.006728 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.018084 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005278 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007183 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006200 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004433 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.005979 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | 0.004644 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.006654 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.004281 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.007830 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004797 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.004299 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004828 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004900 | | 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | -0.004284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.003985 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= 0.530054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502230 13.666384 2 0.517805 14.090195 3 0.530054 14.423498 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 -459.811591784196537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8056 % Double Excitation Contribution (+/-): 0.2252 % / 0.9693 % ||T1||/||T2|| : 9.0952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.693847 | | 3 2 | 1 1 | 23 | | 0.693847 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025644 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.021858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5802 % Double Excitation Contribution (+/-): 0.2439 % / 1.1759 % ||T1||/||T2|| : 8.3327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.696353 | | 3 2 | 1 1 | 23 | | 0.696353 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031191 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198575 Printed all double excitations greater than 0.023831 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0077 % Double Excitation Contribution (+/-): 0.1709 % / 0.8214 % ||T1||/||T2|| : 9.9887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.689231 | | 3 2 | 2 1 | 24 | | 0.689231 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005638 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005828 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005638 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005828 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004811 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.005030 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.004031 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009042 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005908 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | 0.005302 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.006026 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005371 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.017676 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008739 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.008269 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.009773 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005371 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.017676 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.008269 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008739 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.009773 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004811 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.005030 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.004031 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009042 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | 0.005302 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.006026 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005908 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005734 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005242 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.005090 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.005425 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.005089 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.005370 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.005090 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.005955 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.005425 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.005089 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.005370 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.008591 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.004279 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.007205 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.008591 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.005167 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.004279 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005242 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005734 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.004633 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.007873 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | -0.004779 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004433 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.010183 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004407 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004780 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005804 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.005979 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | 0.004644 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.006654 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.004281 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.007830 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006722 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.004299 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004828 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005440 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004170 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004900 | | 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | -0.004284 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006504 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.007035 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.006678 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.005141 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.006728 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.005351 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.004945 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006515 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009422 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.006377 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.009130 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006869 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.011600 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.004467 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006374 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.018084 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005278 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007183 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006200 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004797 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004680 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.007035 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.006377 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.005351 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.004945 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006515 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004680 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.009130 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006869 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.011600 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.004467 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006374 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006504 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.010183 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004407 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005804 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009422 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004780 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006722 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005440 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004170 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.004633 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.007873 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | -0.004779 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.006678 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.005141 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.006728 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.018084 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005278 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007183 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006200 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004433 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.005979 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | 0.004644 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.006654 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.004281 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.007830 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004797 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.004299 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004828 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004900 | | 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | -0.004284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.003985 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= 0.517805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502226 13.666257 2 0.517819 14.090567 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.823826797979734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8056 % Double Excitation Contribution (+/-): 0.2252 % / 0.9693 % ||T1||/||T2|| : 9.0952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.693847 | | 3 2 | 1 1 | 23 | | 0.693847 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025644 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.021858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5814 % Double Excitation Contribution (+/-): 0.2436 % / 1.1750 % ||T1||/||T2|| : 8.3361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.696358 | | 3 2 | 1 1 | 23 | | 0.696358 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031178 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198576 Printed all double excitations greater than 0.023821 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502256 13.667070 Converged root to diff. -0.000030 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.839390019020016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8077 % Double Excitation Contribution (+/-): 0.2247 % / 0.9676 % ||T1||/||T2|| : 9.1035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.693856 | | 3 2 | 1 1 | 23 | | 0.693856 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025603 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021838 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0907886517 Total MP2 energy: -460.3139333487 Total CC2 energy: -460.3144979436 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5104183 | 13.88919 | 112023.861 | 96.68 | | ^1A1 | 2 | 0.5184306 | 14.10722 | 113782.371 | 97.57 | | ^1A1 | 3 | 0.5636466 | 15.33760 | 123706.121 | 97.51 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4613949 | 12.55519 | 101264.478 | 99.22 | | ^3A1 | 2 | 0.4854482 | 13.20972 | 106543.564 | 99.38 | | ^3A1 | 3 | 0.5058146 | 13.76392 | 111013.468 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3438105 | 9.35556 | 75457.675 | 96.83 | | ^1B1 | 2 | 0.4336875 | 11.80124 | 95183.393 | 97.12 | | ^1B1 | 3 | 0.4830884 | 13.14550 | 106025.651 | 96.88 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3252632 | 8.85086 | 71387.020 | 99.11 | | ^3B1 | 2 | 0.4048153 | 11.01558 | 88846.683 | 99.24 | | ^3B1 | 3 | 0.4746755 | 12.91658 | 104179.237 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3438105 | 9.35556 | 75457.675 | 96.83 | | ^1B2 | 2 | 0.4336875 | 11.80124 | 95183.393 | 97.12 | | ^1B2 | 3 | 0.4830884 | 13.14550 | 106025.651 | 96.88 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3252632 | 8.85086 | 71387.020 | 99.11 | | ^3B2 | 2 | 0.4048153 | 11.01558 | 88846.683 | 99.24 | | ^3B2 | 3 | 0.4746755 | 12.91658 | 104179.237 | 99.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5184306 | 14.10722 | 113782.370 | 97.06 | | ^1A2 | 2 | 0.5219489 | 14.20295 | 114554.534 | 97.21 | | ^1A2 | 3 | 0.5598763 | 15.23501 | 122878.650 | 97.49 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5058149 | 13.76392 | 111013.538 | 99.21 | | ^3A2 | 2 | 0.5230979 | 14.23422 | 114806.718 | 99.09 | | ^3A2 | 3 | 0.5342635 | 14.53805 | 117257.279 | 99.38 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8040796698 2 ^1A1 -459.7960673086 3 ^1A1 -459.7508513803 1 ^3A1 -459.8531030276 2 ^3A1 -459.8290497421 3 ^3A1 -459.8086833590 1 ^1B1 -459.9706874762 2 ^1B1 -459.8808104886 3 ^1B1 -459.8314095275 1 ^3B1 -459.9892347429 2 ^3B1 -459.9096826656 3 ^3B1 -459.8398224069 1 ^1B2 -459.9706874762 2 ^1B2 -459.8808104886 3 ^1B2 -459.8314095275 1 ^3B2 -459.9892347429 2 ^3B2 -459.9096826656 3 ^3B2 -459.8398224069 1 ^1A2 -459.7960673134 2 ^1A2 -459.7925490791 3 ^1A2 -459.7546216130 1 ^3A2 -459.8086830406 2 ^3A2 -459.7914000401 3 ^3A2 -459.7802344656 Total SCF energy: -460.0907886517 Total RSTAR energy: -460.3144979436 Total CCSD energy: -460.3321627573 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5063683 | 13.77898 | 111134.999 | 95.39 | | ^1A1 | 2 | 0.5151435 | 14.01777 | 113060.938 | 96.61 | | ^1A1 | 3 | 0.5587654 | 15.20478 | 122634.836 | 96.39 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4573128 | 12.44411 | 100368.548 | 98.93 | | ^3A1 | 2 | 0.4840542 | 13.17179 | 106237.626 | 99.22 | | ^3A1 | 3 | 0.5035908 | 13.70340 | 110525.415 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3422520 | 9.31315 | 75115.634 | 95.94 | | ^1B1 | 2 | 0.4302189 | 11.70685 | 94422.131 | 96.03 | | ^1B1 | 3 | 0.4805580 | 13.07665 | 105470.278 | 95.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3237429 | 8.80949 | 71053.350 | 98.91 | | ^3B1 | 2 | 0.4024431 | 10.95103 | 88326.048 | 99.03 | | ^3B1 | 3 | 0.4726424 | 12.86125 | 103733.006 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3422520 | 9.31315 | 75115.634 | 95.94 | | ^1B2 | 2 | 0.4302189 | 11.70685 | 94422.131 | 96.03 | | ^1B2 | 3 | 0.4805580 | 13.07665 | 105470.278 | 95.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3237429 | 8.80949 | 71053.350 | 98.91 | | ^3B2 | 2 | 0.4024431 | 10.95103 | 88326.048 | 99.03 | | ^3B2 | 3 | 0.4726424 | 12.86125 | 103733.006 | 98.86 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5151438 | 14.01777 | 113060.984 | 95.97 | | ^1A2 | 2 | 0.5186391 | 14.11289 | 113828.127 | 96.17 | | ^1A2 | 3 | 0.5539054 | 15.07253 | 121568.182 | 96.19 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5035890 | 13.70335 | 110525.003 | 99.01 | | ^3A2 | 2 | 0.5192001 | 14.12815 | 113951.251 | 98.81 | | ^3A2 | 3 | 0.5303112 | 14.43050 | 116389.856 | 99.13 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8257944379 2 ^1A1 -459.8170192170 3 ^1A1 -459.7733973245 1 ^3A1 -459.8748499987 2 ^3A1 -459.8481085134 3 ^3A1 -459.8285719093 1 ^1B1 -459.9899107451 2 ^1B1 -459.9019438706 3 ^1B1 -459.8516048066 1 ^3B1 -460.0084198692 2 ^3B1 -459.9297196654 3 ^3B1 -459.8595203998 1 ^1B2 -459.9899107451 2 ^1B2 -459.9019438706 3 ^1B2 -459.8516048066 1 ^3B2 -460.0084198692 2 ^3B2 -459.9297196654 3 ^3B2 -459.8595203998 1 ^1A2 -459.8170190034 2 ^1A2 -459.8135236460 3 ^1A2 -459.7782573607 1 ^3A2 -459.8285737865 2 ^3A2 -459.8129626495 3 ^3A2 -459.8018515486 Total SCF energy: -460.0907886517 Total RSTAR energy: -460.3321627573 Total CC3 energy: -460.3416456107 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5041608 | 13.71891 | 110650.497 | 94.34 | | ^1A1 | 2 | 0.5134011 | 13.97035 | 112678.517 | 96.04 | | ^1A1 | 3 | 0.5578734 | 15.18051 | 122439.057 | 95.91 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4564380 | 12.42031 | 100176.551 | 98.71 | | ^3A1 | 2 | 0.4834246 | 13.15465 | 106099.438 | 99.08 | | ^3A1 | 3 | 0.5022534 | 13.66701 | 110231.883 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3402072 | 9.25751 | 74666.844 | 95.17 | | ^1B1 | 2 | 0.4286023 | 11.66286 | 94067.323 | 95.40 | | ^1B1 | 3 | 0.4783488 | 13.01653 | 104985.430 | 95.13 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3224704 | 8.77487 | 70774.064 | 98.70 | | ^3B1 | 2 | 0.4015743 | 10.92739 | 88135.376 | 98.85 | | ^3B1 | 3 | 0.4709345 | 12.81478 | 103358.172 | 98.61 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3402072 | 9.25751 | 74666.844 | 95.17 | | ^1B2 | 2 | 0.4286023 | 11.66286 | 94067.323 | 95.40 | | ^1B2 | 3 | 0.4783488 | 13.01653 | 104985.430 | 95.13 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3224704 | 8.77487 | 70774.064 | 98.70 | | ^3B2 | 2 | 0.4015743 | 10.92739 | 88135.376 | 98.85 | | ^3B2 | 3 | 0.4709345 | 12.81478 | 103358.172 | 98.61 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5133993 | 13.97031 | 112678.124 | 95.25 | | ^1A2 | 2 | 0.5168874 | 14.06522 | 113443.681 | 95.43 | | ^1A2 | 3 | 0.5529973 | 15.04782 | 121368.871 | 95.70 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5022556 | 13.66707 | 110232.360 | 98.81 | | ^3A2 | 2 | 0.5178188 | 14.09057 | 113648.092 | 98.58 | | ^3A2 | 3 | 0.5300538 | 14.42350 | 116333.367 | 99.01 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8374848475 2 ^1A1 -459.8282445062 3 ^1A1 -459.7837722129 1 ^3A1 -459.8852076574 2 ^3A1 -459.8582209975 3 ^3A1 -459.8393921924 1 ^1B1 -460.0014384331 2 ^1B1 -459.9130433488 3 ^1B1 -459.8632967890 1 ^3B1 -460.0191752435 2 ^3B1 -459.9400712847 3 ^3B1 -459.8707111222 1 ^1B2 -460.0014384331 2 ^1B2 -459.9130433488 3 ^1B2 -459.8632967890 1 ^3B2 -460.0191752435 2 ^3B2 -459.9400712847 3 ^3B2 -459.8707111222 1 ^1A2 -459.8282462975 2 ^1A2 -459.8247581631 3 ^1A2 -459.7886483419 1 ^3A2 -459.8393900190 2 ^3A2 -459.8238267980 3 ^3A2 -459.8115917842 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 7198.032 1825.701 Date and time (Linux) : Wed Jan 22 19:05:14 2020 Host name : nazare074.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 0 minutes 2 seconds Total wall time used in DALTON: 30 minutes 27 seconds Date and time (Linux) : Wed Jan 22 19:05:14 2020 Host name : nazare074.cluster