************************************************************************ *************** 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 2.200 ******************************************************************* *********** 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 0.06162923 Isotope 1 1 : 0.00000000 0.00000000 -2.13837077 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 -2.1383707690 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0616292310 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 : 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.327679 0.000000 1.000000 0.000000 IC 1.327679 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 380648.49 MHz ( 12.697067 cm-1) @ Nuclear repulsion energy : 7.727272727273 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 -1.09067384 -2.77221621 -9.24711792 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 -104.884403 -10.690540 -8.073244 -2.519022 -0.694003 -0.274069 -0.222224 -0.100529 -0.018114 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 -459.987993062 1.69D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003305 @ MULPOP H 0.11; Cl -0.11; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.095365601 3.33D-01 -1.07D-01 5 2 2 0 Virial theorem: -V/T = 1.998596 @ MULPOP H 0.16; Cl -0.16; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.102546454 9.21D-02 -7.18D-03 5 2 2 0 Virial theorem: -V/T = 1.999826 @ MULPOP H 0.17; Cl -0.17; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.103326277 2.46D-02 -7.80D-04 5 2 2 0 Virial theorem: -V/T = 1.999503 @ MULPOP H 0.18; Cl -0.18; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.103421584 4.83D-03 -9.53D-05 5 2 2 0 Virial theorem: -V/T = 1.999536 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 6 -460.103425544 9.59D-04 -3.96D-06 5 2 2 0 Virial theorem: -V/T = 1.999539 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 7 -460.103425696 2.65D-04 -1.52D-07 5 2 2 0 Virial theorem: -V/T = 1.999540 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 8 -460.103425708 7.08D-05 -1.19D-08 5 2 2 0 Virial theorem: -V/T = 1.999540 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 9 -460.103425708 8.11D-06 -6.32D-10 5 2 2 0 Virial theorem: -V/T = 1.999540 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 10 -460.103425708 7.73D-07 -6.37D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.103425708476 7.73D-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 -104.84185336 -10.57064334 -8.03833351 -1.14065281 -0.64867817 0.11324028 0.24611266 0.26742872 0.43007775 0.51451849 0.71827893 0.93912460 1.06391385 1.09857124 1.47245884 1.51273597 1.56236000 1.59859794 2.18052790 2.27387825 2.40205837 2.43482807 2.68924271 3.17040746 3.93600532 2 B1 -8.03581126 -0.47969655 0.29865883 0.44023264 0.82330344 1.14001384 1.39253818 1.55444356 1.78026073 2.12352799 2.31420787 3.09981815 3.89338481 3.94754991 4.29384073 4.37492083 4.62842258 5.13792112 6.16701665 6.21606301 8.48343295 8.62082454 3 B2 -8.03581126 -0.47969655 0.29865883 0.44023264 0.82330344 1.14001384 1.39253818 1.55444356 1.78026073 2.12352799 2.31420787 3.09981815 3.89338481 3.94754991 4.29384073 4.37492083 4.62842258 5.13792112 6.16701665 6.21606301 8.48343295 8.62082454 4 A2 0.51451849 1.47245884 1.51273597 2.40205837 3.93600532 4.00810886 4.14147221 4.34556260 7.05384556 8.24710198 8.70954609 E(LUMO) : 0.11324028 au (symmetry 1) - E(HOMO) : -0.47969655 au (symmetry 3) ------------------------------------------ gap : 0.59293684 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.385 0.373 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.103425708476 @ Nuclear repulsion: 7.727272727273 @ Electronic energy: -467.830698435749 @ Final gradient norm: 0.000000773415 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 0.0015 0.0038 -0.4944 0.7131 0.2781 -0.1216 2 H :s -0.0002 -0.0004 -0.0016 0.0276 -0.0332 0.1606 0.3582 3 H :s -0.0002 -0.0003 -0.0045 0.1737 -0.1532 0.0196 -1.6850 4 H :s 0.0000 -0.0007 -0.0011 0.1366 -0.1697 2.7935 0.5304 5 H :pz 0.0002 0.0001 0.0006 -0.0067 0.0043 0.0505 -0.0243 6 H :pz -0.0007 0.0001 -0.0020 -0.0103 0.0165 -0.1820 0.1999 7 H :pz -0.0001 0.0002 -0.0012 -0.0099 0.0024 0.4599 0.0273 10 H :dzz 0.0000 0.0001 0.0001 -0.0023 0.0023 0.0048 0.0106 11 H :dxx -0.0000 -0.0000 0.0000 -0.0016 -0.0013 0.0515 0.1048 12 H :dyy -0.0000 -0.0000 0.0000 -0.0016 -0.0013 0.0515 0.1048 13 H :dzz -0.0001 0.0001 -0.0004 -0.0035 0.0014 0.0921 0.1780 14 H :fxxz 0.0001 -0.0000 0.0001 -0.0002 -0.0006 0.0213 -0.0058 15 H :fyyz 0.0001 -0.0000 0.0001 -0.0002 -0.0006 0.0213 -0.0058 16 H :fzzz 0.0001 0.0001 0.0001 -0.0007 0.0003 0.0269 -0.0031 17 Cl :s -1.0002 0.0002 0.0000 0.0001 -0.0003 -0.0006 -0.0040 18 Cl :s -0.0022 1.0044 -0.0018 0.0072 -0.0103 -0.0191 -0.0657 19 Cl :s -0.0058 0.0142 0.0073 -0.9024 -0.3439 -0.2899 -0.0025 20 Cl :s -0.0012 -0.0094 0.0007 -0.0249 0.0301 0.3214 1.3638 21 Cl :s 0.0037 0.0164 0.0010 0.0497 -0.0151 0.4211 -0.8978 22 Cl :s 0.0014 -0.0011 -0.0017 0.0552 -0.2024 -3.9481 -2.8563 23 Cl :pz 0.0031 0.0042 -0.9889 -0.0105 0.0157 -0.1560 0.3695 24 Cl :pz 0.0103 0.0244 0.0353 0.1229 -0.7661 -0.2860 1.3696 25 Cl :pz -0.0061 -0.0161 -0.0224 0.0080 -0.0143 0.7066 -2.3418 26 Cl :pz -0.0061 -0.0137 -0.0261 -0.0307 0.0420 -0.7116 5.3094 27 Cl :pz -0.0023 -0.0057 -0.0075 -0.0251 0.0738 1.4009 -2.1634 28 Cl :dxx 0.0006 -0.0030 -0.0009 0.0047 -0.0136 -0.0013 0.0686 29 Cl :dyy 0.0006 -0.0030 -0.0009 0.0047 -0.0136 -0.0013 0.0686 30 Cl :dzz 0.0006 -0.0008 0.0007 -0.0132 0.0314 0.0267 -0.0201 31 Cl :dxx -0.0000 0.0021 0.0002 -0.0091 0.0193 0.0648 0.1553 32 Cl :dyy -0.0000 0.0021 0.0002 -0.0091 0.0193 0.0648 0.1553 33 Cl :dzz -0.0000 -0.0042 -0.0035 0.0058 -0.0237 -0.0360 0.1847 34 Cl :dxx 0.0000 -0.0014 -0.0001 -0.0052 0.0071 0.3548 0.5974 35 Cl :dyy 0.0000 -0.0014 -0.0001 -0.0052 0.0071 0.3548 0.5974 36 Cl :dzz 0.0001 -0.0013 0.0006 -0.0103 0.0407 0.1343 0.5727 37 Cl :fxxz 0.0003 0.0009 0.0015 -0.0012 0.0024 0.0031 -0.0317 38 Cl :fyyz 0.0003 0.0009 0.0015 -0.0012 0.0024 0.0031 -0.0317 40 Cl :fxxz 0.0001 0.0003 0.0010 0.0001 0.0020 0.1320 -0.6610 41 Cl :fyyz 0.0001 0.0003 0.0010 0.0001 0.0020 0.1320 -0.6610 42 Cl :fzzz 0.0001 0.0003 0.0009 0.0029 -0.0053 0.1763 -0.6291 43 Cl :g500 0.0000 -0.0006 -0.0001 0.0007 -0.0024 -0.0006 0.0169 44 Cl :g500 0.0000 -0.0012 -0.0002 0.0015 -0.0048 -0.0012 0.0338 45 Cl :g500 0.0001 -0.0006 0.0002 -0.0013 0.0025 0.0109 0.0172 46 Cl :g500 0.0000 -0.0006 -0.0001 0.0007 -0.0024 -0.0006 0.0169 47 Cl :g500 0.0001 -0.0006 0.0002 -0.0013 0.0025 0.0109 0.0172 Orbital 8 9 10 11 12 13 14 1 H :s 0.1870 0.2673 0.0000 -0.6286 0.2949 -1.9444 0.3651 2 H :s -0.1887 -0.1734 -0.0000 -0.3528 0.4668 -2.1705 0.8090 3 H :s -0.1976 -1.3297 -0.0000 3.0267 6.1575 0.9689 13.1448 4 H :s 1.0449 -4.0513 -0.0000 -0.3040 -0.6485 -0.0616 2.9288 5 H :pz -0.0529 -0.1297 0.0000 -0.5193 -0.1124 0.5574 0.0400 6 H :pz 0.1339 0.4570 -0.0000 1.7599 0.6166 -2.6527 0.2268 7 H :pz -0.6010 -1.3461 -0.0000 -1.3210 2.6681 -0.7494 7.2610 8 H :dxx -0.0031 -0.0048 -0.0006 -0.0080 0.0034 -0.0169 0.0086 9 H :dyy -0.0031 -0.0048 0.0006 -0.0080 0.0034 -0.0169 0.0086 10 H :dzz -0.0040 0.0009 -0.0000 -0.0188 0.0039 -0.0469 -0.0091 11 H :dxx -0.0529 -0.0385 -0.0000 -0.1241 0.0422 -0.5170 -0.0160 12 H :dyy -0.0529 -0.0385 0.0000 -0.1241 0.0422 -0.5170 -0.0160 13 H :dzz -0.0994 -0.0838 -0.0000 -0.2825 0.2685 -0.8447 0.5719 14 H :fxxz -0.0203 -0.0486 0.0000 -0.1870 -0.0381 0.1955 0.0260 15 H :fyyz -0.0203 -0.0486 -0.0000 -0.1870 -0.0381 0.1955 0.0260 16 H :fzzz -0.0231 -0.0564 0.0000 -0.2080 -0.0258 0.1803 0.0613 17 Cl :s -0.0121 0.0074 0.0000 -0.0042 0.0268 0.0015 -0.0168 18 Cl :s -0.2079 0.1254 0.0000 -0.0780 0.5091 0.0419 -0.3354 19 Cl :s -0.3985 0.0489 0.0000 -0.2850 1.8996 0.2239 -1.3220 20 Cl :s 4.0280 -3.2720 -0.0000 2.0548 -9.5354 -1.1285 9.1246 21 Cl :s -0.5979 0.2637 0.0000 -0.9895 6.7572 2.9871 -15.6552 22 Cl :s -12.6470 14.7514 0.0000 -4.7469 14.3648 1.2782 -17.0278 23 Cl :pz 0.0566 0.6010 -0.0000 -0.1480 -0.1520 -0.8987 -0.2487 24 Cl :pz 0.5296 2.5841 -0.0000 -0.4009 -0.1016 -2.9788 -0.3575 25 Cl :pz -0.3508 -2.9787 0.0000 1.3364 1.7586 6.0375 1.8165 26 Cl :pz 0.2216 4.5983 -0.0000 -3.6496 -0.8663 -15.9090 4.1437 27 Cl :pz 0.4177 -3.9049 0.0000 1.4214 0.7086 1.5404 3.1559 28 Cl :dxx 0.0894 -0.0924 -0.0681 0.0989 -0.2717 0.0199 0.1700 29 Cl :dyy 0.0894 -0.0924 0.0681 0.0989 -0.2717 0.0199 0.1700 30 Cl :dzz 0.1699 -0.0626 0.0000 -0.0906 -0.2228 -0.0864 0.1892 31 Cl :dxx 0.5590 -0.4586 -0.0525 0.2387 -1.2494 -0.2680 1.3154 32 Cl :dyy 0.5590 -0.4586 0.0525 0.2387 -1.2494 -0.2680 1.3154 33 Cl :dzz 0.5303 -0.3735 -0.0000 0.5637 -1.4905 0.2591 0.8532 34 Cl :dxx 1.9912 -2.0220 -0.4872 1.1490 -3.4165 -0.5330 2.9379 35 Cl :dyy 1.9912 -2.0220 0.4872 1.1490 -3.4165 -0.5330 2.9379 36 Cl :dzz 2.3562 -1.1783 0.0000 0.1364 -5.1887 1.3150 -0.5939 37 Cl :fxxz -0.0025 -0.0225 -0.0005 0.0266 0.0287 0.0617 0.0152 38 Cl :fyyz -0.0025 -0.0225 0.0005 0.0266 0.0287 0.0617 0.0152 39 Cl :fzzz -0.0105 -0.0173 -0.0000 -0.0194 0.0355 0.0202 0.0565 40 Cl :fxxz -0.0762 -0.6643 0.0079 0.3984 0.4644 1.8219 0.2967 41 Cl :fyyz -0.0762 -0.6643 -0.0079 0.3984 0.4644 1.8219 0.2967 42 Cl :fzzz -0.1335 -0.7666 0.0000 0.4437 0.7314 1.4834 0.7943 43 Cl :g500 0.0271 -0.0209 0.0084 0.0173 -0.0763 0.0097 0.0490 44 Cl :g500 0.0541 -0.0419 -0.0000 0.0346 -0.1526 0.0194 0.0980 45 Cl :g500 0.0643 -0.0552 0.0066 0.0116 -0.1266 -0.0367 0.1239 46 Cl :g500 0.0271 -0.0209 -0.0084 0.0173 -0.0763 0.0097 0.0490 47 Cl :g500 0.0643 -0.0552 -0.0066 0.0116 -0.1266 -0.0367 0.1239 48 Cl :g500 0.0447 -0.0274 0.0000 -0.0001 -0.0742 0.0056 0.0277 Orbital 15 11 H :dxx 0.0274 12 H :dyy -0.0274 28 Cl :dxx 0.4582 29 Cl :dyy -0.4582 31 Cl :dxx -0.8006 32 Cl :dyy 0.8006 34 Cl :dxx -0.5160 35 Cl :dyy 0.5160 40 Cl :fxxz -0.0429 41 Cl :fyyz 0.0429 43 Cl :g500 0.1489 45 Cl :g500 0.1489 46 Cl :g500 -0.1489 47 Cl :g500 -0.1489 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0000 -0.0074 0.0457 -0.4113 -0.6912 -0.0219 -0.7791 2 H :px 0.0001 0.0048 -0.1701 1.4641 2.5379 0.0659 2.9487 3 H :px -0.0000 -0.0257 0.0432 -0.8835 -2.4943 -0.4734 -0.2887 4 H :dxz -0.0000 -0.0012 -0.0019 -0.0026 0.0190 -0.0036 -0.0164 5 H :dxz 0.0001 -0.0036 -0.0249 -0.0125 -0.1733 -0.1384 0.0955 6 H :fxxx -0.0000 -0.0015 0.0182 -0.1523 -0.2580 -0.0040 -0.2973 7 H :fxyy -0.0000 -0.0015 0.0182 -0.1523 -0.2580 -0.0040 -0.2973 8 H :fxzz 0.0000 -0.0020 0.0098 -0.1576 -0.2690 -0.0342 -0.3033 9 Cl :px -0.9982 0.0080 1.2060 0.1185 0.0710 3.2800 -0.0138 10 Cl :px 0.0086 -0.9456 4.6380 0.4812 0.3648 10.5330 -0.0908 11 Cl :px -0.0027 -0.0246 -5.2907 -0.4730 -0.0079 -15.9459 -0.1046 12 Cl :px -0.0039 0.0244 8.4913 0.7414 -0.0916 26.6353 0.3176 13 Cl :px -0.0016 -0.0300 -3.2782 0.0409 0.5327 -4.8077 0.0586 14 Cl :dxz 0.0027 0.0076 -0.0113 0.1526 -0.0906 -0.0245 -0.7323 15 Cl :dxz -0.0074 -0.0056 0.0213 -0.0284 -0.0918 0.0189 1.2699 16 Cl :dxz 0.0001 0.0090 0.0173 0.5196 -1.5039 -0.2679 1.0679 17 Cl :fxxx 0.0001 0.0007 -0.0183 0.0019 0.0093 -0.0698 -0.0017 18 Cl :fxyy 0.0001 0.0007 -0.0183 0.0019 0.0093 -0.0698 -0.0017 19 Cl :fxzz -0.0002 -0.0013 -0.0103 -0.0087 -0.0077 -0.0565 -0.0052 20 Cl :fxxx 0.0000 -0.0031 -1.1401 -0.0951 0.0406 -3.6370 -0.0792 21 Cl :fxyy 0.0000 -0.0031 -1.1401 -0.0951 0.0406 -3.6370 -0.0792 22 Cl :fxzz 0.0001 -0.0074 -1.1288 -0.0820 0.1729 -3.5803 0.0281 23 Cl :g500 0.0007 0.0011 -0.0039 0.0048 0.0219 -0.0013 -0.2411 24 Cl :g500 0.0007 0.0011 -0.0039 0.0048 0.0219 -0.0013 -0.2411 25 Cl :g500 0.0008 0.0014 -0.0101 0.0079 -0.0003 -0.0258 -0.2315 Orbital 8 9 10 11 12 1 H :px -0.0000 -0.2783 -2.2335 -0.4733 0.7087 2 H :px 0.0000 1.0116 8.5848 1.8302 -3.0223 3 H :px -0.0000 -2.1417 -1.5383 -0.4943 -1.9530 4 H :dxz -0.0000 0.0265 0.0334 0.0002 0.1714 5 H :dxz 0.0000 -0.5597 -0.1474 -0.0521 -2.4198 6 H :fxxx -0.0001 -0.1084 -0.8417 -0.1737 0.2520 7 H :fxyy 0.0002 -0.1084 -0.8417 -0.1737 0.2520 8 H :fxzz -0.0000 -0.1616 -0.8328 -0.1872 0.1881 9 Cl :px 0.0000 0.2229 -0.1950 0.9947 -0.5512 10 Cl :px 0.0000 0.6593 -0.9016 4.6046 -1.7774 11 Cl :px -0.0000 -0.9897 1.8373 -11.4065 2.3027 12 Cl :px -0.0000 2.0480 -4.7325 30.8920 -1.4813 13 Cl :px -0.0000 0.0913 0.7294 -2.6443 0.7361 14 Cl :dxz -0.0000 0.3627 0.3721 0.1101 -0.5334 15 Cl :dxz 0.0000 -0.5727 -0.5562 -0.1996 0.6120 16 Cl :dxz -0.0000 -1.6449 -0.1208 -0.1400 -1.4196 17 Cl :fxxx 0.0217 0.0097 0.0152 -0.1867 0.0215 18 Cl :fxyy -0.0650 0.0097 0.0152 -0.1867 0.0215 19 Cl :fxzz 0.0000 -0.0319 0.0835 -0.1610 -0.0429 20 Cl :fxxx -0.2167 -0.3911 0.7541 -4.1904 0.2789 21 Cl :fxyy 0.6502 -0.3911 0.7541 -4.1904 0.2789 22 Cl :fxzz -0.0000 0.8349 0.1369 -4.2422 1.5485 23 Cl :g500 0.0010 0.1253 0.1071 0.0357 -0.1420 24 Cl :g500 -0.0030 0.1253 0.1071 0.0357 -0.1420 25 Cl :g500 -0.0000 0.0507 0.0966 0.0250 -0.2443 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0000 -0.0074 0.0457 -0.4113 -0.6912 -0.0219 -0.7791 2 H :py 0.0001 0.0048 -0.1701 1.4641 2.5379 0.0659 2.9487 3 H :py -0.0000 -0.0257 0.0432 -0.8835 -2.4943 -0.4734 -0.2887 4 H :dyz -0.0000 -0.0012 -0.0019 -0.0026 0.0190 -0.0036 -0.0164 5 H :dyz 0.0001 -0.0036 -0.0249 -0.0125 -0.1733 -0.1384 0.0955 6 H :fxxy -0.0000 -0.0015 0.0182 -0.1523 -0.2580 -0.0040 -0.2973 7 H :fyyy -0.0000 -0.0015 0.0182 -0.1523 -0.2580 -0.0040 -0.2973 8 H :fyzz 0.0000 -0.0020 0.0098 -0.1576 -0.2690 -0.0342 -0.3033 9 Cl :py -0.9982 0.0080 1.2060 0.1185 0.0710 3.2800 -0.0138 10 Cl :py 0.0086 -0.9456 4.6380 0.4812 0.3648 10.5330 -0.0908 11 Cl :py -0.0027 -0.0246 -5.2907 -0.4730 -0.0079 -15.9459 -0.1046 12 Cl :py -0.0039 0.0244 8.4913 0.7414 -0.0916 26.6353 0.3176 13 Cl :py -0.0016 -0.0300 -3.2782 0.0409 0.5327 -4.8077 0.0586 14 Cl :dyz 0.0027 0.0076 -0.0113 0.1526 -0.0906 -0.0245 -0.7323 15 Cl :dyz -0.0074 -0.0056 0.0213 -0.0284 -0.0918 0.0189 1.2699 16 Cl :dyz 0.0001 0.0090 0.0173 0.5196 -1.5039 -0.2679 1.0679 17 Cl :fxxy 0.0001 0.0007 -0.0183 0.0019 0.0093 -0.0698 -0.0017 18 Cl :fyyy 0.0001 0.0007 -0.0183 0.0019 0.0093 -0.0698 -0.0017 19 Cl :fyzz -0.0002 -0.0013 -0.0103 -0.0087 -0.0077 -0.0565 -0.0052 20 Cl :fxxy 0.0000 -0.0031 -1.1401 -0.0951 0.0406 -3.6370 -0.0792 21 Cl :fyyy 0.0000 -0.0031 -1.1401 -0.0951 0.0406 -3.6370 -0.0792 22 Cl :fyzz 0.0001 -0.0074 -1.1288 -0.0820 0.1729 -3.5803 0.0281 23 Cl :g500 0.0007 0.0011 -0.0039 0.0048 0.0219 -0.0013 -0.2411 24 Cl :g500 0.0007 0.0011 -0.0039 0.0048 0.0219 -0.0013 -0.2411 25 Cl :g500 0.0008 0.0014 -0.0101 0.0079 -0.0003 -0.0258 -0.2315 Orbital 8 9 10 11 12 1 H :py -0.0000 -0.2783 -2.2335 -0.4733 0.7087 2 H :py 0.0000 1.0116 8.5848 1.8302 -3.0223 3 H :py -0.0000 -2.1417 -1.5383 -0.4943 -1.9530 4 H :dyz -0.0000 0.0265 0.0334 0.0002 0.1714 5 H :dyz 0.0000 -0.5597 -0.1474 -0.0521 -2.4198 6 H :fxxy 0.0002 -0.1084 -0.8417 -0.1737 0.2520 7 H :fyyy -0.0001 -0.1084 -0.8417 -0.1737 0.2520 8 H :fyzz -0.0000 -0.1616 -0.8328 -0.1872 0.1881 9 Cl :py 0.0000 0.2229 -0.1950 0.9947 -0.5512 10 Cl :py 0.0000 0.6593 -0.9016 4.6046 -1.7774 11 Cl :py -0.0000 -0.9897 1.8373 -11.4065 2.3027 12 Cl :py -0.0000 2.0480 -4.7325 30.8920 -1.4813 13 Cl :py -0.0000 0.0913 0.7294 -2.6443 0.7361 14 Cl :dyz -0.0000 0.3627 0.3721 0.1101 -0.5334 15 Cl :dyz 0.0000 -0.5727 -0.5562 -0.1996 0.6120 16 Cl :dyz -0.0000 -1.6449 -0.1208 -0.1400 -1.4196 17 Cl :fxxy -0.0650 0.0097 0.0152 -0.1867 0.0215 18 Cl :fyyy 0.0217 0.0097 0.0152 -0.1867 0.0215 19 Cl :fyzz 0.0000 -0.0319 0.0835 -0.1610 -0.0429 20 Cl :fxxy 0.6502 -0.3911 0.7541 -4.1904 0.2789 21 Cl :fyyy -0.2167 -0.3911 0.7541 -4.1904 0.2789 22 Cl :fyzz -0.0000 0.8349 0.1369 -4.2422 1.5485 23 Cl :g500 -0.0030 0.1253 0.1071 0.0357 -0.1420 24 Cl :g500 0.0010 0.1253 0.1071 0.0357 -0.1420 25 Cl :g500 -0.0000 0.0507 0.0966 0.0250 -0.2443 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy 0.0011 0.0073 0.0283 -0.1463 0.0000 0.0041 -0.0660 2 H :dxy 0.0000 -0.0548 -0.1633 1.2574 -0.0000 0.0010 0.3439 3 H :fxyz -0.0000 0.0012 0.0239 0.0046 -0.0000 0.0033 -0.1268 4 Cl :dxy 0.1361 -0.9163 0.1066 -0.0653 0.0000 -0.3775 0.0508 5 Cl :dxy 0.1049 1.6013 -0.1680 0.1167 -0.0000 -2.4794 0.0935 6 Cl :dxy 0.9743 1.0319 -0.0559 -0.2989 0.0000 -0.6123 -0.0494 7 Cl :fxyz 0.0010 -0.0029 -0.0959 -0.0467 0.0000 0.0127 0.7791 8 Cl :fxyz -0.0158 0.0859 0.9743 0.7205 -0.0000 -0.0036 -0.2926 9 Cl :g500 -0.0168 -0.2978 0.0319 -0.0200 -0.2887 0.4386 0.0620 10 Cl :g500 -0.0168 -0.2978 0.0319 -0.0200 0.2887 0.4386 0.0620 11 Cl :g500 -0.0132 -0.2978 0.0296 0.0023 0.0000 0.3697 -0.5059 Orbital 8 9 10 1 H :dxy 0.0165 0.1416 1.2477 2 H :dxy -0.4857 0.4085 -0.8215 3 H :fxyz -0.0442 1.1709 -0.2315 4 Cl :dxy 0.0040 -0.0916 0.2638 5 Cl :dxy -0.2106 0.4645 -0.8910 6 Cl :dxy 0.0822 -0.0162 0.1529 7 Cl :fxyz 0.9750 0.3057 0.0417 8 Cl :fxyz -0.7752 0.2540 -0.2541 9 Cl :g500 -0.0483 -0.0176 0.0835 10 Cl :g500 -0.0483 -0.0176 0.0835 11 Cl :g500 0.5297 -0.4954 0.1643 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 -104.8419 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5706 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0383 Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0358 Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0358 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 : -460.3268477768502294 Iter. 1: Coupled cluster CC2 energy : -460.3268208133316648 Iter. 2: Coupled cluster CC2 energy : -460.3273799448895147 Iter. 3: Coupled cluster CC2 energy : -460.3274429812487938 Iter. 4: Coupled cluster CC2 energy : -460.3274364540790202 Iter. 5: Coupled cluster CC2 energy : -460.3274360455881720 Iter. 6: Coupled cluster CC2 energy : -460.3274362361307226 Iter. 7: Coupled cluster CC2 energy : -460.3274361987009229 Iter. 8: Coupled cluster CC2 energy : -460.3274361962415355 CC2 energy converged to within 0.10D-07 is -460.327436196242 Final 2-norm of the CC vector function: 8.50126775D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1034257085 Total MP2 energy: -460.3268477769 Total CC2 energy: -460.3274361962 +--------------------------------------------+ ! 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. 87 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4958816637 13.4936264728 2 0.5167965406 14.0627492252 3 0.5611928492 15.2708342351 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.831554532572397 @@ 1 2 -459.810639655619354 @@ 1 3 -459.766243347053603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7507 % Double Excitation Contribution : 3.2493 % ||T1||/||T2|| : 5.4567 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 | | 0.905237 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.040015 | | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.038836 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.043333 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | -0.038836 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.043333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9099 Printed all single excitations greater than 0.196724 Printed all double excitations greater than 0.036052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5340 % Double Excitation Contribution : 2.4660 % ||T1||/||T2|| : 6.2891 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 | | 0.692922 | | 3 3 | 1 1 | 110 | | -0.692922 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.047851 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.047851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197519 Printed all double excitations greater than 0.031407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4607 % Double Excitation Contribution : 2.5393 % ||T1||/||T2|| : 6.1953 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 | | -0.690695 | | 3 3 | 2 1 | 111 | | 0.690695 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.010639 | | 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | 0.009512 | | 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.012541 | | 2 1 2 1 | 2 9 1 1 | 88 9 | 3837 | -0.006800 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.009417 | | 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | 0.011690 | | 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.008773 | | 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.012037 | | 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | 0.012264 | | 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | -0.008064 | | 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.012258 | | 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.013148 | | 2 1 2 1 | 7 4 1 2 | 93 47 | 4325 | -0.006699 | | 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | 0.007188 | | 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.009198 | | 2 1 2 1 | 2 9 1 2 | 88 52 | 3880 | 0.006635 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.010639 | | 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | -0.009512 | | 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.012541 | | 3 1 3 1 | 2 9 1 1 | 111 9 | 6114 | 0.006800 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.009417 | | 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | -0.011690 | | 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.008773 | | 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | -0.012037 | | 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | -0.012264 | | 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | 0.008064 | | 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.012258 | | 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.013148 | | 3 1 3 1 | 7 4 1 2 | 116 47 | 6717 | 0.006699 | | 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | -0.007188 | | 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.009198 | | 3 1 3 1 | 2 9 1 2 | 111 52 | 6157 | -0.006635 | | 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.025001 | | 2 2 2 2 | 3 1 1 1 | 89 87 | 4003 | 0.007710 | | 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.013998 | | 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.010766 | | 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.023097 | | 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.015270 | | 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.009628 | | 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.018097 | | 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | 0.007001 | | 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.010186 | | 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.018288 | | 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.018288 | | 3 2 3 2 | 3 2 1 1 | 112 88 | 6304 | -0.006393 | | 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.009519 | | 3 2 3 2 | 2 3 1 1 | 111 89 | 6194 | 0.006393 | | 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.009519 | | 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.025001 | | 3 3 3 3 | 3 1 1 1 | 112 110 | 6326 | -0.007710 | | 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.013998 | | 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.010766 | | 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.023097 | | 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.015270 | | 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.009628 | | 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.018097 | | 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | -0.007001 | | 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.010186 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.008302 | | 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.025451 | | 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | -0.010174 | | 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.007442 | | 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.007269 | | 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | 0.010150 | | 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | -0.008646 | | 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.009306 | | 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.016132 | | 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.008610 | | 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | 0.009549 | | 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | 0.008016 | | 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | -0.008856 | | 1 2 2 1 | 8 2 1 2 | 54 25 | 10234 | 0.006486 | | 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.027485 | | 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.012491 | | 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | 0.011115 | | 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | 0.016137 | | 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | -0.007447 | | 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | -0.006948 | | 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | -0.008544 | | 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | -0.013280 | | 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | -0.017817 | | 4 1 3 2 | 1 8 1 1 | 90 54 | 12837 | 0.006843 | | 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | 0.018315 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.008302 | | 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.025451 | | 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | 0.010174 | | 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.007442 | | 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.027485 | | 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.012491 | | 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | -0.011115 | | 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | -0.016137 | | 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.007269 | | 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | -0.010150 | | 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | 0.008646 | | 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.009306 | | 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.016132 | | 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.008610 | | 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | 0.009549 | | 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | -0.008016 | | 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | -0.008856 | | 1 3 3 1 | 8 2 1 2 | 65 25 | 15933 | -0.006486 | | 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | -0.018315 | | 1 4 3 2 | 8 1 1 1 | 65 47 | 15955 | -0.006843 | | 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | 0.007447 | | 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | -0.006948 | | 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | 0.008544 | | 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | -0.013280 | | 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | 0.017817 | | 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.014534 | | 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.007907 | | 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | -0.006662 | | 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | -0.009212 | | 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.014534 | | 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.007907 | | 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | 0.006662 | | 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | 0.009212 | | 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.012502 | | 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.008821 | | 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.008821 | | 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.012502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197444 Printed all double excitations greater than 0.006374 -------------------------- 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. 87 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4376838970 11.9099846840 2 0.4834139944 13.1543639330 3 0.5039299695 13.7126320139 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.889752299235283 @@ 1 2 -459.844022201882694 @@ 1 3 -459.823506226782797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2449 % Double Excitation Contribution (+/-): 0.2169 % / 0.5382 % ||T1||/||T2|| : 11.4645 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 | | 0.790666 | | 1 1 | 2 2 | 45 | | -0.301520 | | 1 1 | 3 2 | 46 | | 0.342941 | | 1 1 | 4 2 | 47 | | 0.339073 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005330 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.010540 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | 0.005602 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.010428 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.015017 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.011185 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.008538 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.006199 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.003703 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.004550 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.007016 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.004738 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.005111 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.005073 | | 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | -0.003936 | | 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | -0.004277 | | 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | 0.003808 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.006341 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.005355 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.004962 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.006682 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.008117 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.007819 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.005105 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.007806 | | 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | 0.003665 | | 1 1 1 1 | 4 2 2 2 | 47 45 | (-) 1126 | -0.003510 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | 0.004102 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.005222 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.007589 | | 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | -0.004501 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.009553 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.016041 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | 0.004276 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004430 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.006713 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (+) 3830 | 0.003550 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.006038 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004371 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.006124 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.006319 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.014061 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.016155 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.006906 | | 2 1 2 1 | 3 1 1 2 | 89 44 | (+) 3960 | -0.003683 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.007289 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.007884 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | -0.004926 | | 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.004140 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.003650 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005063 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.003594 | | 2 1 2 1 | 1 5 1 2 | 87 48 | (+) 3789 | -0.003517 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.005163 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.008257 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.006304 | | 2 1 2 1 | 2 8 1 2 | 88 51 | (+) 3879 | 0.003518 | | 2 1 2 1 | 2 12 1 2 | 88 55 | (+) 3883 | -0.003646 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.009553 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.016041 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | 0.004276 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004430 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.006713 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (+) 6107 | 0.003550 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.006038 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004371 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.006124 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.006319 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.014061 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.016155 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.006906 | | 3 1 3 1 | 3 1 1 2 | 112 44 | (+) 6260 | -0.003683 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.007289 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.007884 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | -0.004926 | | 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.004140 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.003650 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005063 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.003594 | | 3 1 3 1 | 1 5 1 2 | 110 48 | (+) 6043 | 0.003517 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.005163 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.008257 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.006304 | | 3 1 3 1 | 2 8 1 2 | 111 51 | (+) 6156 | 0.003518 | | 3 1 3 1 | 2 12 1 2 | 111 55 | (+) 6160 | -0.003646 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.004290 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.005707 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.003522 | | 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.003874 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.004621 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.003756 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.003953 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.005704 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (+) 12807 | -0.003517 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.004621 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.005163 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.005704 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.006808 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.006808 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.004290 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (+) 14933 | -0.003517 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.004621 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.005163 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.005704 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.005707 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.003522 | | 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.003874 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.004621 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.003756 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.003953 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.005704 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.006808 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.006808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199243 Printed all double excitations greater than 0.003476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3707 % Double Excitation Contribution (+/-): 0.2539 % / 0.3753 % ||T1||/||T2|| : 12.5662 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 | | 0.680028 | | 3 3 | 1 1 | 110 | | 0.680028 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.029304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.015866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2027 % Double Excitation Contribution (+/-): 0.2036 % / 0.5936 % ||T1||/||T2|| : 11.1548 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 | | -0.691599 | | 3 3 | 1 1 | 110 | | 0.691599 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.036045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199201 Printed all double excitations greater than 0.017858 ******************************************************************************* -------------------------- 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 0.3312645316 9.0141664459 2 0.4318722278 11.7518411203 3 0.4809118715 13.0862777056 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.996171664591600 @@ 2 2 -459.895563968440740 @@ 2 3 -459.846524324774691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7924 % Double Excitation Contribution : 3.2076 % ||T1||/||T2|| : 5.4932 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 | | 0.921740 | | 1 2 | 4 1 | 50 | | 0.238520 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.059785 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.047897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.196766 Printed all double excitations greater than 0.035820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9935 % Double Excitation Contribution : 3.0065 % ||T1||/||T2|| : 5.6799 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 | | -0.260058 | | 1 2 | 2 1 | 48 | | -0.556868 | | 1 2 | 3 1 | 49 | | 0.740403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.048581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.196971 Printed all double excitations greater than 0.034679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8524 % Double Excitation Contribution : 3.1476 % ||T1||/||T2|| : 5.5471 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 | | 0.776091 | | 1 2 | 3 1 | 49 | | 0.592234 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.046149 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.048752 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.037755 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.055465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196827 Printed all double excitations greater than 0.035483 ******************************************************************************* -------------------------- 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 0.3110628971 8.4644520068 2 0.4053156042 11.0291986327 3 0.4724354437 12.8556223722 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.016373299127565 @@ 2 2 -459.922120592021372 @@ 2 3 -459.855000752567776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1063 % Double Excitation Contribution (+/-): 0.2307 % / 0.6630 % ||T1||/||T2|| : 10.5305 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 | | 0.880545 | | 1 2 | 2 1 | 48 | | -0.263966 | | 1 2 | 3 1 | 49 | | 0.224598 | | 1 2 | 4 1 | 50 | | 0.293784 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.026666 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.021471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1886 % Double Excitation Contribution (+/-): 0.2171 % / 0.5943 % ||T1||/||T2|| : 11.0565 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 | | -0.367159 | | 1 2 | 2 1 | 48 | | -0.478016 | | 1 2 | 3 1 | 49 | | 0.762695 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004386 | | 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.004525 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.003910 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.009028 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.010555 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.008372 | | 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | -0.004827 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.007423 | | 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.004570 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.004924 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.006454 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.009925 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | 0.004557 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | -0.006123 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | -0.003773 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | 0.005275 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.009870 | | 2 1 1 1 | 16 21 2 2 | 39 64 | (-) 6339 | 0.004381 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.007957 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.004560 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.004522 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.013360 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.006362 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.006927 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.003947 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.004014 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006962 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.014954 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | -0.008634 | | 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.006260 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.006277 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.006711 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.004291 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.007610 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006594 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.012250 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.004299 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.005729 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.006694 | | 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004274 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004848 | | 2 1 1 1 | 19 26 1 2 | 19 69 | (-) 6819 | 0.004423 | | 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | 0.003649 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005390 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (-) 6842 | 0.003723 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | -0.003927 | | 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | -0.004912 | | 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | 0.004630 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.004719 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.005093 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.005944 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.004684 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | 0.005663 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | -0.006643 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.004257 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005246 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | 0.003665 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | 0.006299 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005650 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.009771 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.005141 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.005397 | | 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | 0.004093 | | 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.004383 | | 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.005058 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.015730 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.006791 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.007456 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.012393 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.015605 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.006259 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.007131 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.006707 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.006920 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.003751 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.004998 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.010059 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.007701 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.005060 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.014200 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.003613 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.011492 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.005159 | | 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | 0.004815 | | 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | 0.004823 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.005779 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.004914 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.003819 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.005562 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.008137 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.003947 | | 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.004719 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | -0.004394 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.005573 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004111 | | 1 1 2 1 | 19 26 1 2 | 65 69 | (+) 6865 | -0.004045 | | 1 1 2 1 | 21 26 1 2 | 67 69 | (+) 6867 | 0.003641 | | 1 1 2 1 | 28 27 1 2 | 74 70 | (+) 6974 | 0.003621 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | -0.005590 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.004031 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.006006 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.010846 | | 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | -0.005225 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | 0.004795 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | -0.004244 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.006694 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.005318 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.003984 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.006711 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.004291 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.007610 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006594 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.012250 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.004031 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.006006 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.005729 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.006050 | | 4 3 1 1 | 5 11 2 2 | 16 34 | (-) 15460 | 0.003831 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.006648 | | 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.004485 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.003910 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.003947 | | 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | -0.003636 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.004299 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.004560 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.005525 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.003755 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.003947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199187 Printed all double excitations greater than 0.003603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0467 % Double Excitation Contribution (+/-): 0.2558 % / 0.6975 % ||T1||/||T2|| : 10.1931 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 | | 0.810567 | | 1 2 | 3 1 | 49 | | 0.553490 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.021249 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.023567 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.028413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019527 ******************************************************************************* -------------------------- 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 0.3312645316 9.0141664459 2 0.4318722278 11.7518411203 3 0.4809118715 13.0862777056 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.996171664591600 @@ 3 2 -459.895563968440683 @@ 3 3 -459.846524324774634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7924 % Double Excitation Contribution : 3.2076 % ||T1||/||T2|| : 5.4932 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 | | 0.921740 | | 1 3 | 4 1 | 61 | | 0.238520 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.047897 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.059785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.196766 Printed all double excitations greater than 0.035820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9935 % Double Excitation Contribution : 3.0065 % ||T1||/||T2|| : 5.6799 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 | | -0.260058 | | 1 3 | 2 1 | 59 | | -0.556868 | | 1 3 | 3 1 | 60 | | 0.740403 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.048581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.196971 Printed all double excitations greater than 0.034679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8524 % Double Excitation Contribution : 3.1476 % ||T1||/||T2|| : 5.5471 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 | | 0.776091 | | 1 3 | 3 1 | 60 | | 0.592234 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.037755 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.046149 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.055465 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.048752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196827 Printed all double excitations greater than 0.035483 ******************************************************************************* -------------------------- 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 0.3110628971 8.4644520068 2 0.4053156042 11.0291986327 3 0.4724354437 12.8556223722 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.016373299127565 @@ 3 2 -459.922120592021372 @@ 3 3 -459.855000752567776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1063 % Double Excitation Contribution (+/-): 0.2307 % / 0.6630 % ||T1||/||T2|| : 10.5305 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 | | 0.880545 | | 1 3 | 2 1 | 59 | | -0.263966 | | 1 3 | 3 1 | 60 | | 0.224598 | | 1 3 | 4 1 | 61 | | 0.293784 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.021471 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.026666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1886 % Double Excitation Contribution (+/-): 0.2171 % / 0.5943 % ||T1||/||T2|| : 11.0565 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 | | -0.367159 | | 1 3 | 2 1 | 59 | | -0.478016 | | 1 3 | 3 1 | 60 | | 0.762695 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004386 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.003910 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.005729 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.004031 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.006006 | | 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | 0.004093 | | 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.004383 | | 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.005058 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.015605 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.007131 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.006920 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.015730 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.006791 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.007456 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.010059 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.007701 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.005060 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.009925 | | 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | -0.006123 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | 0.005275 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.014200 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.003613 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.011492 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.005159 | | 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | 0.004815 | | 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | 0.004823 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.005779 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.004914 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | -0.004244 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.006927 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.003947 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.004014 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | -0.004394 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.005573 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004111 | | 3 1 1 1 | 17 41 1 2 | 17 84 | (+) 8317 | -0.004045 | | 3 1 1 1 | 19 41 1 2 | 19 84 | (+) 8319 | 0.003641 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | -0.006643 | | 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.004525 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.007423 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.006711 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.004291 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.007610 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006594 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.012250 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.004299 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.004257 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005246 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | 0.003665 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | 0.006299 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005650 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.009771 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.005141 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.005397 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.006711 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.004291 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.007610 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006594 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.012250 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.005318 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.003984 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.009028 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.010555 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.008372 | | 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | -0.004827 | | 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | -0.004570 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.004924 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.003751 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.004998 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.010846 | | 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | -0.005225 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | 0.004795 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.009870 | | 1 1 3 1 | 34 35 1 2 | 91 78 | (-) 7791 | 0.004381 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.007957 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.004560 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.004522 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.014954 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.008137 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.003947 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.013360 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.006362 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | -0.008634 | | 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.006260 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.006277 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.005729 | | 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.004719 | | 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004274 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004848 | | 1 1 3 1 | 14 40 1 2 | 71 83 | (-) 8271 | 0.003723 | | 1 1 3 1 | 37 40 1 2 | 94 83 | (-) 8294 | 0.004423 | | 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | 0.003649 | | 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | -0.004912 | | 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | 0.004630 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.004719 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.005093 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.005944 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.004684 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | -0.005590 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.004031 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.006006 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.004299 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.003947 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.004560 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.006694 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.006707 | | 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | 0.003773 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.005562 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.003947 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.005525 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.006050 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.006259 | | 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | -0.004557 | | 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | 0.003927 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | -0.005663 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.003755 | | 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | -0.003636 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.012393 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.006454 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006962 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (-) 17749 | 0.003831 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.006694 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.006648 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005390 | | 2 1 3 2 | 20 21 1 1 | 65 67 | (+) 17753 | -0.003621 | | 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.004485 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.003819 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.003910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199187 Printed all double excitations greater than 0.003603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0467 % Double Excitation Contribution (+/-): 0.2558 % / 0.6975 % ||T1||/||T2|| : 10.1931 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 | | 0.810567 | | 1 3 | 3 1 | 60 | | 0.553490 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.023567 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.028413 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.021249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019527 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5167965488 14.0627494476 2 0.5202030160 14.1554441347 3 0.5575808152 15.1725457901 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.810639647447033 @@ 4 2 -459.807233180274181 @@ 4 3 -459.769855381055720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0242 % Double Excitation Contribution : 2.9758 % ||T1||/||T2|| : 5.7101 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 | | 0.691102 | | 3 2 | 1 1 | 23 | | 0.691115 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.044724 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.050728 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.044723 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.050727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197002 Printed all double excitations greater than 0.034501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1775 % Double Excitation Contribution : 2.8225 % ||T1||/||T2|| : 5.8677 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 | | -0.689923 | | 3 2 | 1 1 | 23 | | 0.689925 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.042166 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.042166 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.042166 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.042166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197157 Printed all double excitations greater than 0.033600 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4310 % Double Excitation Contribution : 2.5690 % ||T1||/||T2|| : 6.1584 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 | | 0.688242 | | 3 2 | 2 1 | 24 | | -0.688248 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007732 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.007732 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010373 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.009346 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010372 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.009346 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.007099 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.010204 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.008712 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.009152 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.027558 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.008675 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.012542 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.008044 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.011124 | | 4 2 2 1 | 8 2 1 2 | 54 25 | 2454 | 0.006463 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.016036 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.027558 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.012542 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.011125 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.016036 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.027558 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.011124 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.012542 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.016036 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.007099 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.010204 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.008045 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.008712 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.009151 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.027558 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.011125 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.008674 | | 3 1 1 2 | 2 19 2 1 | 25 65 | 6425 | -0.006464 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.012542 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.016036 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | 0.006925 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.013263 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | 0.006925 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | 0.006924 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | 0.013262 | | 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | -0.007457 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | 0.013262 | | 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | 0.007457 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.007457 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.007457 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | -0.006924 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.013262 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.014468 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.007887 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.009051 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.011718 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.008439 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.016873 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.009229 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010903 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.011444 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.012022 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.012890 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.015404 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008834 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.009917 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.007206 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.012460 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.008101 | | 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | -0.006741 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.014467 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.007888 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.006635 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.009165 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.010432 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.011889 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.006636 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.007071 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009067 | | 3 1 2 1 | 6 3 1 2 | 28 46 | 13088 | 0.006507 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.009165 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.012460 | | 3 1 2 1 | 22 13 1 2 | 44 56 | 13784 | -0.006789 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.006637 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.009166 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.009418 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.012316 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.014468 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.006654 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.007887 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.025906 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.009229 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.009577 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.012695 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.012460 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.010182 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.008469 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.012460 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.010982 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.010433 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.009418 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.007071 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009067 | | 4 2 1 2 | 4 5 1 1 | 4 91 | 16124 | -0.006506 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.009165 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.010982 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.012315 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.014467 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.006654 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.007888 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.016872 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.009229 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010902 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.012460 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.015404 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.009916 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.007206 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.012460 | | 3 2 2 2 | 21 15 1 1 | 43 101 | 16843 | 0.006788 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.009050 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.011718 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.011890 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.006636 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.025905 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.009229 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.009577 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.012694 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.012460 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.008438 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.011444 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.012022 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.012890 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.010182 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008834 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.008468 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.012460 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.008101 | | 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | 0.006741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197414 Printed all double excitations greater than 0.006411 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5039301434 13.7126367461 2 0.5213627789 14.1870028881 3 0.5324977412 14.4900006272 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.823506052876837 @@ 4 2 -459.806073417391190 @@ 4 3 -459.794938455024578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2028 % Double Excitation Contribution (+/-): 0.2036 % / 0.5936 % ||T1||/||T2|| : 11.1549 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 | | 0.691596 | | 3 2 | 1 1 | 23 | | 0.691597 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.019497 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.019498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199201 Printed all double excitations greater than 0.017858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0815 % Double Excitation Contribution (+/-): 0.2124 % / 0.7060 % ||T1||/||T2|| : 10.3864 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 | | 0.696871 | | 3 2 | 1 1 | 23 | | -0.696865 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024368 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 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 : 14.4900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3568 % Double Excitation Contribution (+/-): 0.1535 % / 0.4897 % ||T1||/||T2|| : 12.4287 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 | | 0.686590 | | 3 2 | 2 1 | 24 | | 0.686609 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003694 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003694 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005072 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.004541 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005071 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.004540 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.003620 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.003755 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.007806 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.004611 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.004154 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.005037 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005324 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.012804 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.006079 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.003323 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.004843 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.007274 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005324 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.012803 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.003323 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.004843 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.006079 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.007274 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.003620 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.003755 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.007805 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.004154 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.005036 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.004611 | | 4 1 2 2 | 8 1 1 1 | 54 47 | (-) 4654 | -0.003511 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.004907 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004738 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.003525 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.004349 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.003525 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | -0.006607 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.003675 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | 0.006804 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | -0.006606 | | 4 1 2 2 | 2 22 1 1 | 48 68 | (+) 6748 | -0.003463 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.004199 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.003675 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003506 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003507 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004738 | | 1 1 3 2 | 33 19 1 1 | 90 65 | (-) 6490 | 0.003510 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.004906 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.005232 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.004177 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.007056 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.005580 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.008146 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.003785 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004131 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.004117 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005285 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.005357 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004572 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.005601 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.003868 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.006053 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.005903 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003884 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004411 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.004831 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.003587 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.003989 | | 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | -0.003339 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.006639 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | 0.003332 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.004996 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.006458 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.005601 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.003262 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.003446 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | -0.003985 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004432 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (+) 13087 | 0.003686 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (+) 13090 | -0.003238 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.004512 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.006154 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.004588 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.005916 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006188 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.007126 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.003907 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.012592 | | 2 1 3 1 | 19 3 1 2 | 64 46 | (-) 13124 | 0.003696 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.003392 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.005775 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004321 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004598 | | 2 1 3 1 | 6 9 1 2 | 51 52 | (-) 13519 | 0.003434 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004093 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.004996 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.004587 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.003446 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | -0.003985 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004431 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (+) 16123 | 0.003686 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (+) 16126 | 0.003238 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.004512 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004092 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.005916 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006188 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.007125 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.003907 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.006639 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.008147 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.003785 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005285 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.006154 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004131 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.005903 | | 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.004117 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | -0.003331 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.004830 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.003586 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.005232 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.004177 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.007055 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.005580 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.006458 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.005601 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.003262 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.012593 | | 2 2 3 2 | 18 5 1 1 | 63 91 | (-) 16183 | 0.003696 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.003392 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.005774 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004321 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.005357 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004572 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.005601 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.003868 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.006052 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004598 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003883 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004411 | | 2 2 3 2 | 5 11 1 1 | 50 97 | (-) 16578 | 0.003434 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.003989 | | 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | -0.003339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199356 Printed all double excitations greater than 0.003208 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 : -460.3274361962415355 Iter. 1: Coupled cluster CCSD energy : -460.3407784586182174 Iter. 2: Coupled cluster CCSD energy : -460.3451238139685415 Iter. 3: Coupled cluster CCSD energy : -460.3451567601879901 Iter. 4: Coupled cluster CCSD energy : -460.3451459339905227 Iter. 5: Coupled cluster CCSD energy : -460.3451469849124464 Iter. 6: Coupled cluster CCSD energy : -460.3451465463195973 Iter. 7: Coupled cluster CCSD energy : -460.3451469096383448 Iter. 8: Coupled cluster CCSD energy : -460.3451469233333455 Iter. 9: Coupled cluster CCSD energy : -460.3451469057104077 Iter. 10: Coupled cluster CCSD energy : -460.3451468988019428 CCSD energy converged to within 0.10D-07 is -460.345146898802 Final 2-norm of the CC vector function: 2.56804717D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1034257085 Total RSTAR energy: -460.3274361962 Total CCSD energy: -460.3451468988 +--------------------------------------------+ ! 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 0.4920182884 13.3884986831 2 0.5134827459 13.9725762830 3 0.5563264203 15.1384119686 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.853128610433600 @@ 1 2 -459.831664152934252 @@ 1 3 -459.788820478512832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4594 % Double Excitation Contribution : 4.5406 % ||T1||/||T2|| : 4.5851 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 | | 0.894986 | | 1 1 | 4 2 | 47 | | 0.197053 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.048365 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.042660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9187 Printed all single excitations greater than 0.195407 Printed all double excitations greater than 0.042618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5700 % Double Excitation Contribution : 3.4300 % ||T1||/||T2|| : 5.3061 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 | | 0.688803 | | 3 3 | 1 1 | 110 | | -0.688803 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.054019 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.054019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196540 Printed all double excitations greater than 0.037041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3251 % Double Excitation Contribution : 3.6749 % ||T1||/||T2|| : 5.1197 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 | | -0.686062 | | 3 3 | 2 1 | 111 | | 0.686062 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.013753 | | 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | 0.011956 | | 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.016165 | | 2 1 2 1 | 2 9 1 1 | 88 9 | 3837 | -0.007794 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.010000 | | 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | 0.012571 | | 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.009084 | | 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.011387 | | 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | 0.012349 | | 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | -0.008718 | | 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.012950 | | 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.014594 | | 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | 0.009518 | | 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.009735 | | 2 1 2 1 | 2 9 1 2 | 88 52 | 3880 | 0.008027 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.013753 | | 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | -0.011956 | | 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.016165 | | 3 1 3 1 | 2 9 1 1 | 111 9 | 6114 | 0.007794 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.010000 | | 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | -0.012571 | | 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.009084 | | 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | -0.011387 | | 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | -0.012349 | | 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | 0.008718 | | 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.012950 | | 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.014594 | | 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | -0.009518 | | 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.009735 | | 3 1 3 1 | 2 9 1 2 | 111 52 | 6157 | -0.008027 | | 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.030884 | | 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.014429 | | 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.010565 | | 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.025509 | | 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.018030 | | 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.011836 | | 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.022351 | | 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | 0.008209 | | 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.011025 | | 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.020375 | | 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.020375 | | 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.009842 | | 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.009842 | | 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.030884 | | 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.014429 | | 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.010565 | | 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.025509 | | 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.018030 | | 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.011836 | | 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.022351 | | 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | -0.008209 | | 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.011025 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.008769 | | 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.030857 | | 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | -0.013187 | | 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | -0.009028 | | 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.010141 | | 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | -0.009719 | | 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.010823 | | 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | 0.012932 | | 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | -0.010098 | | 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.013435 | | 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.018125 | | 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.011178 | | 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | 0.012104 | | 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | 0.009651 | | 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | -0.009901 | | 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.032283 | | 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.016389 | | 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | 0.013336 | | 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | 0.019574 | | 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | 0.009442 | | 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | 0.008469 | | 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | -0.009226 | | 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | -0.008372 | | 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | -0.009523 | | 1 1 2 2 | 5 4 1 1 | 51 50 | 10103 | 0.008032 | | 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | -0.015263 | | 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | -0.021723 | | 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | 0.021740 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.008769 | | 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.030857 | | 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | 0.013187 | | 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | 0.009028 | | 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.010141 | | 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | 0.009719 | | 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.032283 | | 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.016389 | | 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | -0.013336 | | 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | -0.019574 | | 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.010823 | | 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | -0.012932 | | 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | 0.010098 | | 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.013435 | | 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.018125 | | 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.011178 | | 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | 0.012104 | | 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | -0.009651 | | 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | -0.009901 | | 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | -0.021740 | | 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | -0.009442 | | 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | 0.008469 | | 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | 0.009226 | | 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | -0.008372 | | 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | 0.009523 | | 1 1 3 3 | 5 4 1 1 | 62 61 | 15780 | 0.008032 | | 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | -0.015263 | | 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | 0.021723 | | 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.020724 | | 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.012124 | | 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | -0.010374 | | 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | -0.013044 | | 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.020724 | | 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.012124 | | 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | 0.010374 | | 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | 0.013044 | | 3 3 2 2 | 2 1 1 1 | 24 23 | 19177 | -0.008159 | | 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.017098 | | 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.008870 | | 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.008870 | | 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.012235 | | 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.012235 | | 2 2 3 3 | 2 1 1 1 | 47 46 | 20005 | 0.008159 | | 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.017098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196291 Printed all double excitations greater than 0.007668 -------------------------- 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 0.4337494334 11.8029224818 2 0.4819501233 13.1145299760 3 0.5016426718 13.6503914789 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.911397465451159 @@ 1 2 -459.863196775469646 @@ 1 3 -459.843504226986624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9664 % Double Excitation Contribution (+/-): 0.2217 % / 0.8119 % ||T1||/||T2|| : 9.7851 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 | | 0.786832 | | 1 1 | 2 2 | 45 | | -0.303329 | | 1 1 | 3 2 | 46 | | 0.345324 | | 1 1 | 4 2 | 47 | | 0.343211 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005142 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.011294 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | 0.005068 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.011671 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.017560 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.010482 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.010864 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.007564 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.004903 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.005587 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.006911 | | 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | -0.004436 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.006501 | | 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | 0.004647 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.006386 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.007118 | | 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | -0.004802 | | 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | -0.004249 | | 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | 0.005033 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.009000 | | 1 1 1 1 | 4 4 2 1 | 47 4 | (-) 1085 | -0.004314 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.006562 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.005633 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.007068 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.009624 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.007958 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.005499 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.009629 | | 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | 0.005070 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | 0.005108 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.006275 | | 1 1 1 1 | 8 3 2 2 | 51 46 | (-) 1321 | -0.004207 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.009222 | | 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | -0.005156 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.008454 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.017149 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | 0.005404 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004853 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.008601 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.007525 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004403 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.007518 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.008094 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.014505 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.016653 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.010145 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.007269 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.008339 | | 2 1 2 1 | 7 1 1 2 | 93 44 | (-) 4322 | -0.004223 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | -0.004783 | | 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.004243 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005021 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.005567 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.005508 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.008362 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.006474 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.008454 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.017149 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | 0.005404 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004853 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.008601 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.007525 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004403 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.007518 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.008094 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.014505 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.016653 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.010145 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.007269 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.008339 | | 3 1 3 1 | 7 1 1 2 | 116 44 | (-) 6714 | -0.004223 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | -0.004783 | | 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.004243 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005021 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.005567 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.005508 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.008362 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.006474 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.004828 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.007912 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005259 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.004803 | | 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.005264 | | 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | 0.004086 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.005117 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.005815 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006184 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.006351 | | 1 2 2 1 | 1 7 1 2 | 47 30 | (-) 9889 | 0.004152 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.005117 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.005508 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.006351 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.009880 | | 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.004959 | | 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | -0.004151 | | 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005177 | | 1 1 2 2 | 5 3 1 1 | 51 49 | (-) 10102 | 0.004112 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.009880 | | 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | 0.004151 | | 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005177 | | 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.004112 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.004828 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.005117 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.005508 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.006351 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.007912 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005259 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.004803 | | 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.005264 | | 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | 0.004086 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.005117 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.005815 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006184 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.006351 | | 1 3 3 1 | 1 7 1 2 | 58 30 | (-) 15511 | 0.004152 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.009880 | | 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.004112 | | 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | -0.004151 | | 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005177 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.009880 | | 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.004959 | | 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | 0.004151 | | 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005177 | | 1 1 3 3 | 5 3 1 1 | 62 60 | (-) 15779 | -0.004112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.004067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2065 % Double Excitation Contribution (+/-): 0.2903 % / 0.5032 % ||T1||/||T2|| : 11.1813 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 | | 0.675848 | | 3 3 | 1 1 | 110 | | 0.675848 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.031931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.199205 Printed all double excitations greater than 0.017816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9943 % Double Excitation Contribution (+/-): 0.1905 % / 0.8152 % ||T1||/||T2|| : 9.9216 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 | | -0.689327 | | 3 3 | 1 1 | 110 | | 0.689327 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.039545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198992 Printed all double excitations greater than 0.020056 ******************************************************************************* -------------------------- 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 0.3292932163 8.9605242261 2 0.4286031730 11.6628856131 3 0.4784856441 13.0202567011 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.015853682514091 @@ 2 2 -459.916543725839574 @@ 2 3 -459.866661254682413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7777 % Double Excitation Contribution : 4.2223 % ||T1||/||T2|| : 4.7628 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 | | 0.909936 | | 1 2 | 4 1 | 50 | | 0.246116 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.062475 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.045703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.195732 Printed all double excitations greater than 0.041096 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 : 95.9088 % Double Excitation Contribution : 4.0912 % ||T1||/||T2|| : 4.8418 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 | | -0.276305 | | 1 2 | 2 1 | 48 | | -0.533662 | | 1 2 | 3 1 | 49 | | 0.744203 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.058260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.195866 Printed all double excitations greater than 0.040453 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9127 % Double Excitation Contribution : 4.0873 % ||T1||/||T2|| : 4.8441 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 | | 0.781972 | | 1 2 | 3 1 | 49 | | 0.574668 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.047125 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.053187 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.060944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195870 Printed all double excitations greater than 0.040434 ******************************************************************************* -------------------------- 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 0.3093534045 8.4179343459 2 0.4030605084 10.9678343532 3 0.4704850969 12.8025507370 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.035793494324594 @@ 2 2 -459.942086390430177 @@ 2 3 -459.874661801894320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8932 % Double Excitation Contribution (+/-): 0.2101 % / 0.8967 % ||T1||/||T2|| : 9.4527 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 | | 0.872954 | | 1 2 | 2 1 | 48 | | -0.271820 | | 1 2 | 3 1 | 49 | | 0.231714 | | 1 2 | 4 1 | 50 | | 0.299796 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.028805 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.021119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9853 % Double Excitation Contribution (+/-): 0.2060 % / 0.8086 % ||T1||/||T2|| : 9.8770 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 | | -0.375923 | | 1 2 | 2 1 | 48 | | -0.463717 | | 1 2 | 3 1 | 49 | | 0.766586 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004649 | | 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.005160 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.005569 | | 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004469 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.008201 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.010669 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.008393 | | 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | -0.004949 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.009084 | | 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.004497 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006346 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.005222 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.009615 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | 0.004267 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | -0.006012 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | 0.005382 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.012429 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.010644 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.006661 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.005531 | | 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004588 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.016491 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.008034 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.008100 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005652 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005303 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006335 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.017033 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | -0.008203 | | 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.005167 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.006760 | | 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | 0.004042 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.007160 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.004212 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.008822 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006468 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.014566 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.005897 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.007213 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.007705 | | 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004522 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004923 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005111 | | 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | -0.004940 | | 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | 0.004145 | | 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | -0.004702 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.004627 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.005552 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.005822 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.005772 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | 0.005744 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | -0.006744 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005537 | | 1 1 2 1 | 28 6 1 1 | 74 6 | (-) 574 | 0.004105 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005283 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | 0.007268 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005258 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.011333 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.006180 | | 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | 0.004084 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | -0.004267 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.006906 | | 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | 0.004482 | | 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.005057 | | 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.005932 | | 1 1 2 1 | 31 18 1 2 | 77 61 | (-) 6077 | 0.004126 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.016130 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.006098 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.008401 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.011828 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.016033 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.005546 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.006949 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.006544 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.007519 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.005537 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.010681 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.009142 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.005486 | | 1 1 2 1 | 10 20 1 2 | 56 63 | (-) 6256 | -0.004643 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.013531 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.004378 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.010325 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.005862 | | 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | 0.004129 | | 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | 0.005215 | | 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | -0.004293 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008121 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.005289 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.004992 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.009112 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005652 | | 1 1 2 1 | 23 22 1 2 | 69 65 | (-) 6469 | -0.004317 | | 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.005252 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.006434 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004631 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | -0.005829 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.005276 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.008148 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.011814 | | 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | -0.005091 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | 0.005300 | | 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | 0.004839 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | -0.005239 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.007705 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.006175 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.004583 | | 2 3 1 3 | 15 10 2 1 | 38 119 | (-) 11838 | -0.004155 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.007160 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.004212 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.008822 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006468 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.014566 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.005276 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.008148 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.007213 | | 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | -0.004293 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.006716 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.007639 | | 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.004743 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.004512 | | 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | 0.004588 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005652 | | 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | -0.004225 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.005897 | | 2 3 3 1 | 13 1 1 1 | 58 1 | (-) 13258 | 0.004126 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.006661 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.006173 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004630 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198983 Printed all double excitations greater than 0.004029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8473 % Double Excitation Contribution (+/-): 0.2360 % / 0.9167 % ||T1||/||T2|| : 9.2602 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 | | 0.815204 | | 1 2 | 3 1 | 49 | | 0.542982 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.024544 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.031148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021473 ******************************************************************************* -------------------------- 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 0.3292932163 8.9605242261 2 0.4286031730 11.6628856131 3 0.4784856441 13.0202567011 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.015853682514091 @@ 3 2 -459.916543725839517 @@ 3 3 -459.866661254682413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7777 % Double Excitation Contribution : 4.2223 % ||T1||/||T2|| : 4.7628 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 | | 0.909936 | | 1 3 | 4 1 | 61 | | 0.246116 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.045703 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.062475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.195732 Printed all double excitations greater than 0.041096 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 : 95.9088 % Double Excitation Contribution : 4.0912 % ||T1||/||T2|| : 4.8418 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 | | -0.276305 | | 1 3 | 2 1 | 59 | | -0.533662 | | 1 3 | 3 1 | 60 | | 0.744203 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.058260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.195866 Printed all double excitations greater than 0.040453 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9127 % Double Excitation Contribution : 4.0873 % ||T1||/||T2|| : 4.8441 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 | | 0.781972 | | 1 3 | 3 1 | 60 | | 0.574668 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.047125 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.060944 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.053187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195870 Printed all double excitations greater than 0.040434 ******************************************************************************* -------------------------- 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 0.3093534045 8.4179343459 2 0.4030605084 10.9678343532 3 0.4704850969 12.8025507370 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.035793494324594 @@ 3 2 -459.942086390430177 @@ 3 3 -459.874661801894263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8932 % Double Excitation Contribution (+/-): 0.2101 % / 0.8967 % ||T1||/||T2|| : 9.4527 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 | | 0.872954 | | 1 3 | 2 1 | 59 | | -0.271820 | | 1 3 | 3 1 | 60 | | 0.231714 | | 1 3 | 4 1 | 61 | | 0.299796 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.021119 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.028805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9853 % Double Excitation Contribution (+/-): 0.2060 % / 0.8086 % ||T1||/||T2|| : 9.8770 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 | | -0.375923 | | 1 3 | 2 1 | 59 | | -0.463717 | | 1 3 | 3 1 | 60 | | 0.766586 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004649 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.005569 | | 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004469 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.007213 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.005276 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.008148 | | 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | 0.004482 | | 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.005057 | | 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.005932 | | 3 1 1 1 | 6 33 2 2 | 29 76 | (-) 7529 | -0.004126 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.016033 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.006949 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.007519 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.016130 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.006098 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.008401 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.010681 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.009142 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.005486 | | 3 1 1 1 | 8 35 1 2 | 8 78 | (-) 7708 | -0.004643 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.009615 | | 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | -0.006012 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | 0.005382 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.013531 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.004378 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.010325 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.005862 | | 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | 0.004129 | | 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | 0.005215 | | 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | 0.004293 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008121 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.005289 | | 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | 0.004839 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | -0.005239 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.008100 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005652 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005303 | | 3 1 1 1 | 21 37 1 2 | 21 80 | (-) 7921 | -0.004317 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.006434 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004631 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | -0.006744 | | 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.005160 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.009084 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.007160 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.004212 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.008822 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006468 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.014566 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.005897 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005537 | | 1 1 3 1 | 17 6 1 1 | 74 6 | (-) 574 | 0.004105 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005283 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | 0.007268 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005258 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.011333 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.006180 | | 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | 0.004084 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | -0.004267 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.006906 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.007160 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.004212 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.008822 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006468 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.014566 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.006175 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.004583 | | 1 1 3 1 | 28 19 1 2 | 85 62 | (-) 6185 | -0.004155 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.008201 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.010669 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.008393 | | 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | -0.004949 | | 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | -0.004497 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006346 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.005537 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.011814 | | 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | -0.005091 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | 0.005300 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.012429 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.010644 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.006661 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.005531 | | 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004588 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.017033 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.009112 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005652 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.016491 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.008034 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | -0.008203 | | 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.005167 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.006760 | | 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | 0.004042 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.007213 | | 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.005252 | | 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004522 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004923 | | 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | -0.004940 | | 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | 0.004145 | | 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | -0.004702 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.004627 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.005552 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.005822 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.005772 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | -0.005829 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.005276 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.008148 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.005897 | | 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | 0.004588 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005652 | | 2 2 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.004126 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.006661 | | 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | -0.004293 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.007705 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.006544 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.004992 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005652 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.006173 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.006716 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.005546 | | 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | -0.004267 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | -0.005744 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004630 | | 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | -0.004225 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.011828 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.005222 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006335 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.007705 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.007639 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005111 | | 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.004743 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.004512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198983 Printed all double excitations greater than 0.004029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8473 % Double Excitation Contribution (+/-): 0.2360 % / 0.9167 % ||T1||/||T2|| : 9.2602 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 | | 0.815204 | | 1 3 | 3 1 | 60 | | 0.542982 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.024544 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.031148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021473 ******************************************************************************* -------------------------- 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 0.5134828697 13.9725796537 2 0.5168410842 14.0639613174 3 0.5516575844 15.0113664805 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.831664029061926 @@ 4 2 -459.828305814610474 @@ 4 3 -459.793489314435874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9280 % Double Excitation Contribution : 4.0720 % ||T1||/||T2|| : 4.8536 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 | | 0.686511 | | 3 2 | 1 1 | 23 | | 0.686511 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.048782 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.058900 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.048782 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.058900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195886 Printed all double excitations greater than 0.040359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1357 % Double Excitation Contribution : 3.8643 % ||T1||/||T2|| : 4.9878 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 | | -0.685242 | | 3 2 | 1 1 | 23 | | 0.685242 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.045979 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.045979 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.045979 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.045979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196098 Printed all double excitations greater than 0.039316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1296 % Double Excitation Contribution : 3.8704 % ||T1||/||T2|| : 4.9837 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 | | 0.682408 | | 3 2 | 2 1 | 24 | | -0.682408 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008022 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.008022 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010067 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.011219 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010067 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.011219 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.010367 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.012864 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.010243 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.013002 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.033369 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.011207 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.016753 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.009965 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.014716 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.019696 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.033369 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.016753 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.014716 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.019696 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.033369 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.014716 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.016753 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.019696 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.010367 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.012864 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.009965 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.010243 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.013002 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.033369 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.014716 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.011207 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.016753 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.019696 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | -0.009786 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | 0.009461 | | 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | -0.009246 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.015409 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | -0.009786 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | 0.009461 | | 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | -0.009246 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | -0.009786 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | 0.009461 | | 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | -0.009246 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | 0.015409 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | 0.015409 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | 0.009786 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | -0.009461 | | 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | 0.009246 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.015409 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.021136 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.012280 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.008424 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.010279 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.012221 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.017627 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.008693 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.011036 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.012565 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.012342 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.014531 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.016188 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008766 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.009970 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.017669 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.008790 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.021136 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.012280 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.010796 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.012459 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.013792 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.011507 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.010796 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.009374 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009307 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.012459 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.017669 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.010796 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.012459 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.008579 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.012390 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.016248 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.021136 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.012280 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.033922 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.008693 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.013027 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.015419 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.017669 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.008234 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.017669 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.012470 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.013792 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.012390 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.009374 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009307 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.012459 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.012470 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.016248 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.021136 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.012280 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.017627 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.008693 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.011036 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.017669 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.016188 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.009970 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.017669 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.008579 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.008424 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.010279 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.011507 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.010796 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.033922 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.008693 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.013027 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.015419 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.017669 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.012221 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.012565 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.012342 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.014531 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.008234 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008766 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.017669 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.008790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.196091 Printed all double excitations greater than 0.007869 ******************************************************************************* -------------------------- 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 0.5016407170 13.6503382859 2 0.5174235972 14.0798123019 3 0.5285556907 14.3827319762 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.843506181793998 @@ 4 2 -459.827723301633512 @@ 4 3 -459.816591208094394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9943 % Double Excitation Contribution (+/-): 0.1905 % / 0.8152 % ||T1||/||T2|| : 9.9212 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 | | 0.689328 | | 3 2 | 1 1 | 23 | | 0.689328 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.021827 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.021827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198992 Printed all double excitations greater than 0.020057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7998 % Double Excitation Contribution (+/-): 0.2018 % / 0.9984 % ||T1||/||T2|| : 9.0732 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 | | 0.694976 | | 3 2 | 1 1 | 23 | | -0.694976 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.028388 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.028388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.021910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1056 % Double Excitation Contribution (+/-): 0.1504 % / 0.7440 % ||T1||/||T2|| : 10.5266 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 | | 0.684481 | | 3 2 | 2 1 | 24 | | 0.684481 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003857 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003857 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005505 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005680 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005505 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005680 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004612 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004385 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.008655 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005848 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.004561 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.005884 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005188 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.016732 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008487 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.006897 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.009365 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005188 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.016732 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.006897 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008487 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.009365 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004612 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004385 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.008655 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.004561 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.005884 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005848 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005424 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004899 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | 0.005745 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.005086 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.005257 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | 0.005745 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.005181 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.005086 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.005257 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | -0.007988 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.004055 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | 0.006508 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | -0.007988 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.004526 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.004055 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004899 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005424 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.005113 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.003935 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.006702 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.005102 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004213 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.009055 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004074 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004216 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005617 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.006235 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.003841 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004094 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.005999 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.007162 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.005644 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.004146 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004669 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005027 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.003880 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004584 | | 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | -0.003960 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005514 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.006979 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.006322 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.005571 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.005576 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.004660 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004777 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (+) 13087 | 0.003861 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006276 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008993 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.003877 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.006321 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.008143 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006475 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.010914 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.003846 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006122 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.016320 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.004482 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006969 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005929 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004154 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003863 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004260 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.006979 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.006321 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.004660 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004777 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (+) 16123 | 0.003861 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006276 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004260 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.008143 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006475 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.010914 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.003846 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006122 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005514 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.009055 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004074 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005617 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008993 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004216 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.005644 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005027 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.003880 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.003877 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.005113 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.003935 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.006702 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.005102 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.006322 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.005571 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.005576 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.016320 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.004482 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006969 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005929 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004213 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.006235 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.003841 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004094 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.005999 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.007162 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004154 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.004146 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004669 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003863 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004584 | | 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | -0.003960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.003783 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 : -460.3451468988019428 Iter. 1: Coupled cluster CC3 energy : -460.3541736406328369 Iter. 2: Coupled cluster CC3 energy : -460.3546278358874133 Iter. 3: Coupled cluster CC3 energy : -460.3547456991327067 Iter. 4: Coupled cluster CC3 energy : -460.3547495276313271 Iter. 5: Coupled cluster CC3 energy : -460.3547476096136961 Iter. 6: Coupled cluster CC3 energy : -460.3547476366821911 Iter. 7: Coupled cluster CC3 energy : -460.3547476961990697 Iter. 8: Coupled cluster CC3 energy : -460.3547476905200142 CC3 energy converged to within 0.10D-07 is -460.354747690520 Final 2-norm of the CC vector function: 5.32143398D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1034257085 Total RSTAR energy: -460.3451468988 Total CC3 energy: -460.3547476905 +--------------------------------------------+ ! 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= 0.556326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4897947904 13.3279942253 2 0.5116975574 13.9239988327 3 0.5553959001 15.1130912262 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.864952900131584 @@ 1 2 -459.843050133155430 @@ 1 3 -459.799351790421895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4393 % Double Excitation Contribution : 5.5607 % ||T1||/||T2|| : 4.1211 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 | | 0.892432 | | 1 1 | 4 2 | 47 | | 0.195530 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.055410 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.048397 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.051535 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.051535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9195 Printed all single excitations greater than 0.194360 Printed all double excitations greater than 0.047162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9688 % Double Excitation Contribution : 4.0312 % ||T1||/||T2|| : 4.8792 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 | | 0.686764 | | 3 3 | 1 1 | 110 | | -0.686764 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060086 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195927 Printed all double excitations greater than 0.040155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8154 % Double Excitation Contribution : 4.1846 % ||T1||/||T2|| : 4.7851 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 | | -0.684338 | | 3 3 | 2 1 | 111 | | 0.684338 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.015095 | | 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | 0.013154 | | 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.017443 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.012170 | | 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | 0.014058 | | 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | -0.008298 | | 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.009595 | | 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.013526 | | 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | 0.013671 | | 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | -0.009120 | | 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.014825 | | 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.015925 | | 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | 0.010241 | | 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.010408 | | 2 1 2 1 | 2 9 1 2 | 88 52 | 3880 | 0.008496 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.015095 | | 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | -0.013154 | | 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.017443 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.012170 | | 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | -0.014058 | | 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | 0.008298 | | 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.009595 | | 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | -0.013526 | | 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | -0.013671 | | 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | 0.009120 | | 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.014825 | | 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.015925 | | 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | -0.010241 | | 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.010408 | | 3 1 3 1 | 2 9 1 2 | 111 52 | 6157 | -0.008496 | | 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.034551 | | 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.014665 | | 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.011684 | | 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.027659 | | 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.018835 | | 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.012143 | | 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.022996 | | 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | 0.008303 | | 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.011187 | | 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.023996 | | 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.023996 | | 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.010582 | | 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.010582 | | 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.034551 | | 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.014665 | | 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.011684 | | 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.027659 | | 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.018835 | | 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.012143 | | 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.022996 | | 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | -0.008303 | | 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.011187 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.008798 | | 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.033058 | | 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | -0.013547 | | 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | -0.009324 | | 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.010868 | | 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | -0.010465 | | 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.011700 | | 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | 0.014030 | | 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | -0.011248 | | 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.014354 | | 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.019324 | | 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.011710 | | 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | 0.012414 | | 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | 0.010804 | | 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | -0.010927 | | 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.034708 | | 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.016987 | | 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | 0.014679 | | 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | 0.020266 | | 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | 0.011490 | | 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | 0.009926 | | 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | -0.011167 | | 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | -0.009557 | | 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | -0.010290 | | 1 1 2 2 | 5 4 1 1 | 51 50 | 10103 | 0.009151 | | 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | -0.016068 | | 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | -0.022620 | | 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | 0.022477 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.008798 | | 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.033058 | | 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | 0.013547 | | 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | 0.009324 | | 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.010868 | | 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | 0.010465 | | 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.034708 | | 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.016987 | | 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | -0.014679 | | 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | -0.020266 | | 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.011700 | | 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | -0.014030 | | 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | 0.011248 | | 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.014354 | | 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.019324 | | 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.011710 | | 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | 0.012414 | | 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | -0.010804 | | 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | -0.010927 | | 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | -0.022477 | | 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | -0.011490 | | 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | 0.009926 | | 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | 0.011167 | | 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | -0.009557 | | 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | 0.010290 | | 1 1 3 3 | 5 4 1 1 | 62 61 | 15780 | 0.009151 | | 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | -0.016068 | | 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | 0.022620 | | 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.022146 | | 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.012603 | | 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | -0.011498 | | 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | -0.013383 | | 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.022146 | | 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.012603 | | 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | 0.011498 | | 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | 0.013383 | | 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.017651 | | 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.010076 | | 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.010076 | | 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.012651 | | 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.012651 | | 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.017651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195771 Printed all double excitations greater than 0.008183 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= 0.555396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489795 13.328004 2 0.511698 13.924008 3 0.555397 15.113110 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 -459.799351106695212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4393 % Double Excitation Contribution : 5.5607 % ||T1||/||T2|| : 4.1211 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 | | 0.892432 | | 1 1 | 4 2 | 47 | | 0.195530 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.055410 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.048397 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.051535 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.051535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9195 Printed all single excitations greater than 0.194360 Printed all double excitations greater than 0.047162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9688 % Double Excitation Contribution : 4.0312 % ||T1||/||T2|| : 4.8792 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 | | 0.686764 | | 3 3 | 1 1 | 110 | | -0.686764 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060086 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195927 Printed all double excitations greater than 0.040155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8154 % Double Excitation Contribution : 4.1846 % ||T1||/||T2|| : 4.7851 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 | | -0.684338 | | 3 3 | 2 1 | 111 | | 0.684338 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.015095 | | 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | 0.013154 | | 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.017443 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.012170 | | 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | 0.014058 | | 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | -0.008298 | | 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.009595 | | 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.013526 | | 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | 0.013671 | | 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | -0.009120 | | 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.014825 | | 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.015925 | | 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | 0.010241 | | 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.010407 | | 2 1 2 1 | 2 9 1 2 | 88 52 | 3880 | 0.008496 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.015095 | | 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | -0.013154 | | 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.017443 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.012170 | | 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | -0.014058 | | 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | 0.008298 | | 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.009595 | | 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | -0.013526 | | 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | -0.013671 | | 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | 0.009120 | | 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.014825 | | 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.015925 | | 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | -0.010241 | | 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.010407 | | 3 1 3 1 | 2 9 1 2 | 111 52 | 6157 | -0.008496 | | 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.034551 | | 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.014665 | | 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.011684 | | 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.027659 | | 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.018835 | | 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.012143 | | 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.022996 | | 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | 0.008303 | | 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.011187 | | 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.023996 | | 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.023996 | | 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.010582 | | 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.010582 | | 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.034551 | | 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.014665 | | 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.011684 | | 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.027659 | | 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.018835 | | 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.012143 | | 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.022996 | | 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | -0.008303 | | 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.011187 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.008798 | | 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.033058 | | 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | -0.013547 | | 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | -0.009324 | | 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.010868 | | 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | -0.010465 | | 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.011700 | | 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | 0.014030 | | 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | -0.011248 | | 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.014354 | | 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.019324 | | 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.011710 | | 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | 0.012414 | | 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | 0.010804 | | 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | -0.010927 | | 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.034708 | | 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.016987 | | 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | 0.014679 | | 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | 0.020266 | | 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | 0.011490 | | 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | 0.009925 | | 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | -0.011167 | | 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | -0.009557 | | 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | -0.010290 | | 1 1 2 2 | 5 4 1 1 | 51 50 | 10103 | 0.009151 | | 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | -0.016068 | | 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | -0.022620 | | 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | 0.022477 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.008798 | | 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.033058 | | 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | 0.013547 | | 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | 0.009324 | | 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.010868 | | 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | 0.010465 | | 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.034708 | | 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.016987 | | 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | -0.014679 | | 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | -0.020266 | | 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.011700 | | 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | -0.014030 | | 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | 0.011248 | | 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.014354 | | 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.019324 | | 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.011710 | | 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | 0.012414 | | 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | -0.010804 | | 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | -0.010927 | | 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | -0.022477 | | 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | -0.011490 | | 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | 0.009925 | | 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | 0.011167 | | 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | -0.009557 | | 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | 0.010290 | | 1 1 3 3 | 5 4 1 1 | 62 61 | 15780 | 0.009151 | | 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | -0.016068 | | 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | 0.022620 | | 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.022146 | | 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.012603 | | 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | -0.011498 | | 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | -0.013383 | | 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.022146 | | 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.012603 | | 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | 0.011498 | | 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | 0.013383 | | 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.017651 | | 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.010076 | | 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.010076 | | 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.012651 | | 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.012651 | | 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.017651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195771 Printed all double excitations greater than 0.008183 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= 0.511698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489849 13.329481 2 0.511750 13.925433 Converged root to diff. -0.000052 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.842997420500069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4588 % Double Excitation Contribution : 5.5412 % ||T1||/||T2|| : 4.1287 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 | | 0.892544 | | 1 1 | 4 2 | 47 | | 0.195519 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.055291 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.048310 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.051311 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.051311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9195 Printed all single excitations greater than 0.194380 Printed all double excitations greater than 0.047080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9803 % Double Excitation Contribution : 4.0197 % ||T1||/||T2|| : 4.8865 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 | | 0.686806 | | 3 3 | 1 1 | 110 | | -0.686806 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.059956 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.059956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195939 Printed all double excitations greater than 0.040098 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.489849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489877 13.330218 Converged root to diff. -0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.864871167983665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4694 % Double Excitation Contribution : 5.5306 % ||T1||/||T2|| : 4.1329 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 | | 0.892597 | | 1 1 | 4 2 | 47 | | 0.195528 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.055222 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.048257 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.051203 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.051203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9196 Printed all single excitations greater than 0.194391 Printed all double excitations greater than 0.047034 -------------------------- 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= 0.501643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4330106721 11.7828197656 2 0.4813319216 13.0977078505 3 0.5003288706 13.6146411287 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.921737018417446 @@ 1 2 -459.873415768946188 @@ 1 3 -459.854418819940065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7546 % Double Excitation Contribution (+/-): 0.2717 % / 0.9737 % ||T1||/||T2|| : 8.9046 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 | | 0.787534 | | 1 1 | 2 2 | 45 | | -0.302007 | | 1 1 | 3 2 | 46 | | 0.342704 | | 1 1 | 4 2 | 47 | | 0.341729 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005378 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.012759 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | 0.005542 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.012807 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.019319 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.011453 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.011931 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.007951 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.005158 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.005812 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.007278 | | 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | -0.004808 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.006995 | | 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | 0.004937 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.006965 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.007717 | | 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | -0.005154 | | 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | -0.004541 | | 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | 0.005436 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.009711 | | 1 1 1 1 | 4 4 2 1 | 47 4 | (-) 1085 | -0.004630 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.007137 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.005875 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.007421 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.011081 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.009028 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.005847 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.009967 | | 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | 0.005296 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | 0.005279 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.006830 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.009894 | | 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | -0.005418 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.009366 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.018976 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | 0.005537 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004919 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.008922 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.008109 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004852 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.008147 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.008866 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.017427 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.019835 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.011851 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.007928 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.009063 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | -0.005498 | | 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.004654 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005506 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.006354 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.005949 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.009215 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.007204 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.009366 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.018976 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | 0.005537 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004919 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.008922 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.008109 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004852 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.008147 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.008866 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.017427 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.019835 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.011851 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.007928 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.009063 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | -0.005498 | | 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.004654 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005506 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.006354 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.005949 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.009215 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.007204 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.005070 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.008695 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005518 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.005676 | | 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | -0.004572 | | 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.006090 | | 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | 0.004672 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.005711 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.006524 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006552 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.006849 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.005711 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.005949 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.006849 | | 1 1 2 2 | 2 1 1 1 | 48 47 | (-) 9953 | -0.004509 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.011958 | | 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.005622 | | 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | -0.004525 | | 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005330 | | 1 1 2 2 | 5 3 1 1 | 51 49 | (-) 10102 | 0.004813 | | 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | 0.004481 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.011958 | | 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | 0.004525 | | 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005330 | | 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.004813 | | 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | -0.004481 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.005070 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.005711 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.005949 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.006849 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.008695 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005518 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.005676 | | 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | -0.004572 | | 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.006090 | | 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | 0.004672 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.005711 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.006524 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006552 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.006849 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.011958 | | 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.004813 | | 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | 0.004481 | | 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | -0.004525 | | 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005330 | | 1 1 3 3 | 2 1 1 1 | 59 58 | (-) 15597 | -0.004509 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.011958 | | 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.005622 | | 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | 0.004525 | | 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005330 | | 1 1 3 3 | 5 3 1 1 | 62 60 | (-) 15779 | -0.004813 | | 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | -0.004481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198751 Printed all double excitations greater than 0.004464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0645 % Double Excitation Contribution (+/-): 0.3608 % / 0.5747 % ||T1||/||T2|| : 10.2904 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 | | 0.676100 | | 3 3 | 1 1 | 110 | | 0.676100 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.037417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7925 % Double Excitation Contribution (+/-): 0.2301 % / 0.9774 % ||T1||/||T2|| : 9.0450 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 | | -0.689681 | | 3 3 | 1 1 | 110 | | 0.689681 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021978 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= 0.500329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433010 11.782799 2 0.481331 13.097696 3 0.500328 13.614627 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.854419345350721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7546 % Double Excitation Contribution (+/-): 0.2717 % / 0.9737 % ||T1||/||T2|| : 8.9046 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 | | 0.787534 | | 1 1 | 2 2 | 45 | | -0.302007 | | 1 1 | 3 2 | 46 | | 0.342704 | | 1 1 | 4 2 | 47 | | 0.341729 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005378 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.012759 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | 0.005542 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.012807 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.019319 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.011453 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.011931 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.007951 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.005158 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.005812 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.007278 | | 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | -0.004808 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.006995 | | 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | 0.004937 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.006965 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.007717 | | 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | -0.005154 | | 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | -0.004541 | | 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | 0.005436 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.009711 | | 1 1 1 1 | 4 4 2 1 | 47 4 | (-) 1085 | -0.004630 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.007137 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.005875 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.007421 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.011081 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.009028 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.005847 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.009967 | | 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | 0.005296 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | 0.005279 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.006830 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.009894 | | 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | -0.005418 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.009366 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.018976 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | 0.005537 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004919 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.008922 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.008109 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004852 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.008147 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.008866 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.017427 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.019835 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.011851 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.007928 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.009063 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | -0.005498 | | 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.004654 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005506 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.006354 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.005949 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.009215 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.007204 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.009366 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.018976 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | 0.005537 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004919 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.008922 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.008109 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004852 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.008147 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.008866 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.017427 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.019835 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.011851 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.007928 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.009063 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | -0.005498 | | 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.004654 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005506 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.006354 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.005949 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.009215 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.007204 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.005070 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.008695 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005518 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.005676 | | 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | -0.004572 | | 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.006090 | | 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | 0.004672 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.005711 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.006524 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006552 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.006849 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.005711 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.005949 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.006849 | | 1 1 2 2 | 2 1 1 1 | 48 47 | (-) 9953 | -0.004509 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.011958 | | 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.005622 | | 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | -0.004525 | | 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005330 | | 1 1 2 2 | 5 3 1 1 | 51 49 | (-) 10102 | 0.004813 | | 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | 0.004481 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.011958 | | 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | 0.004525 | | 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005330 | | 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.004813 | | 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | -0.004481 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.005070 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.005711 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.005949 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.006849 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.008695 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005518 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.005676 | | 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | -0.004572 | | 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.006090 | | 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | 0.004672 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.005711 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.006524 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006552 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.006849 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.011958 | | 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.004813 | | 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | 0.004481 | | 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | -0.004525 | | 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005330 | | 1 1 3 3 | 2 1 1 1 | 59 58 | (-) 15597 | -0.004509 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.011958 | | 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.005622 | | 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | 0.004525 | | 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005330 | | 1 1 3 3 | 5 3 1 1 | 62 60 | (-) 15779 | -0.004813 | | 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | -0.004481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198751 Printed all double excitations greater than 0.004464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0645 % Double Excitation Contribution (+/-): 0.3608 % / 0.5747 % ||T1||/||T2|| : 10.2904 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 | | 0.676100 | | 3 3 | 1 1 | 110 | | 0.676100 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.037417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7925 % Double Excitation Contribution (+/-): 0.2301 % / 0.9774 % ||T1||/||T2|| : 9.0450 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 | | -0.689681 | | 3 3 | 1 1 | 110 | | 0.689681 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021978 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= 0.481331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433025 11.783207 2 0.481325 13.097532 Converged root to diff. 0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.873422234663337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7560 % Double Excitation Contribution (+/-): 0.2713 % / 0.9727 % ||T1||/||T2|| : 8.9099 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 | | 0.787561 | | 1 1 | 2 2 | 45 | | -0.302003 | | 1 1 | 3 2 | 46 | | 0.342691 | | 1 1 | 4 2 | 47 | | 0.341714 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005375 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.012747 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | 0.005538 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.012799 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.019305 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.011447 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.011924 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.007949 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.005157 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.005811 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.007276 | | 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | -0.004805 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.006992 | | 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | 0.004935 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.006961 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.007713 | | 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | -0.005152 | | 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | -0.004539 | | 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | 0.005435 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.009708 | | 1 1 1 1 | 4 4 2 1 | 47 4 | (-) 1085 | -0.004629 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.007133 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.005873 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.007415 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.011071 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.009021 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.005844 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.009964 | | 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | 0.005296 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | 0.005278 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.006827 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.009890 | | 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | -0.005416 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.009359 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.018962 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | 0.005536 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004919 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.008921 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.008106 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004850 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.008143 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.008862 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.017403 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.019809 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.011839 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.007924 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.009058 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | -0.005492 | | 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.004652 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005502 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.006350 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.005946 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.009210 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.007199 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.009359 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.018962 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | 0.005536 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004919 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.008921 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.008106 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004850 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.008143 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.008862 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.017403 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.019809 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.011839 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.007924 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.009058 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | -0.005492 | | 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.004652 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005502 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.006350 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.005946 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.009210 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.007199 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.005069 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.008689 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005518 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.005672 | | 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | -0.004569 | | 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.006087 | | 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | 0.004670 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.005706 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.006517 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006549 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.006846 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.005706 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.005946 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.006846 | | 1 1 2 2 | 2 1 1 1 | 48 47 | (-) 9953 | -0.004506 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.011949 | | 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.005619 | | 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | -0.004525 | | 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005330 | | 1 1 2 2 | 5 3 1 1 | 51 49 | (-) 10102 | 0.004811 | | 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | 0.004479 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.011949 | | 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | 0.004525 | | 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005330 | | 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.004811 | | 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | -0.004479 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.005069 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.005706 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.005946 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.006846 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.008689 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005518 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.005672 | | 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | -0.004569 | | 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.006087 | | 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | 0.004670 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.005706 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.006517 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006549 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.006846 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.011949 | | 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.004811 | | 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | 0.004479 | | 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | -0.004525 | | 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005330 | | 1 1 3 3 | 2 1 1 1 | 59 58 | (-) 15597 | -0.004506 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.011949 | | 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.005619 | | 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | 0.004525 | | 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005330 | | 1 1 3 3 | 5 3 1 1 | 62 60 | (-) 15779 | -0.004811 | | 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | -0.004479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198752 Printed all double excitations greater than 0.004461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0645 % Double Excitation Contribution (+/-): 0.3608 % / 0.5747 % ||T1||/||T2|| : 10.2904 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 | | 0.676100 | | 3 3 | 1 1 | 110 | | 0.676100 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.037417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019345 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.433025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433062 11.784221 Converged root to diff. -0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.921685535016195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7596 % Double Excitation Contribution (+/-): 0.2704 % / 0.9700 % ||T1||/||T2|| : 8.9230 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 | | 0.787617 | | 1 1 | 2 2 | 45 | | -0.301985 | | 1 1 | 3 2 | 46 | | 0.342666 | | 1 1 | 4 2 | 47 | | 0.341692 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005370 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.012720 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | 0.005529 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.012780 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.019275 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.011430 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.011907 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.007945 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.005154 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.005808 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.007272 | | 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | -0.004799 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.006985 | | 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | 0.004931 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.006951 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.007705 | | 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | -0.005146 | | 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | -0.004536 | | 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | 0.005429 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.009699 | | 1 1 1 1 | 4 4 2 1 | 47 4 | (-) 1085 | -0.004625 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.007125 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.005870 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.007400 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.011046 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.009002 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.005839 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.009958 | | 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | 0.005294 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | 0.005275 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.006819 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.009881 | | 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | -0.005413 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.009342 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.018930 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | 0.005536 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004920 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.008919 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.008098 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004843 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.008133 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.008852 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.017340 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.019741 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.011809 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.007914 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.009049 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | -0.005478 | | 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.004645 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005493 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.006338 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.005939 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.009196 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.007186 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.009342 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.018930 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | 0.005536 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004920 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.008919 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.008098 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004843 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.008133 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.008852 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.017340 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.019741 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.011809 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.007914 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.009049 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | -0.005478 | | 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.004645 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005493 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.006338 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.005939 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.009196 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.007186 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.005064 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.008676 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005515 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.005659 | | 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | -0.004559 | | 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.006075 | | 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | 0.004664 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.005697 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.006505 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006544 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.006838 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.005697 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.005939 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.006838 | | 1 1 2 2 | 2 1 1 1 | 48 47 | (-) 9953 | -0.004498 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.011921 | | 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.005611 | | 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | -0.004523 | | 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005329 | | 1 1 2 2 | 5 3 1 1 | 51 49 | (-) 10102 | 0.004803 | | 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | 0.004472 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.011921 | | 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | 0.004523 | | 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005329 | | 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.004803 | | 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | -0.004472 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.005064 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.005697 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.005939 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.006838 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.008676 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005515 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.005659 | | 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | -0.004559 | | 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.006075 | | 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | 0.004664 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.005697 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.006505 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006544 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.006838 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.011921 | | 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.004803 | | 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | 0.004472 | | 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | -0.004523 | | 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005329 | | 1 1 3 3 | 2 1 1 1 | 59 58 | (-) 15597 | -0.004498 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.011921 | | 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.005611 | | 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | 0.004523 | | 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005329 | | 1 1 3 3 | 5 3 1 1 | 62 60 | (-) 15779 | -0.004803 | | 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | -0.004472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.004455 ******************************************************************************* -------------------------- 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= 0.478486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3269557034 8.8969172654 2 0.4268175824 11.6142972232 3 0.4762845643 12.9603622711 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.027791987100443 @@ 2 2 -459.927930108085604 @@ 2 3 -459.878463126269310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9286 % Double Excitation Contribution : 5.0714 % ||T1||/||T2|| : 4.3265 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 | | 0.905271 | | 1 2 | 2 1 | 48 | | -0.195112 | | 1 2 | 4 1 | 50 | | 0.246042 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.045168 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.071551 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.055352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.194863 Printed all double excitations greater than 0.045039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1991 % Double Excitation Contribution : 4.8009 % ||T1||/||T2|| : 4.4530 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 | | -0.272910 | | 1 2 | 2 1 | 48 | | -0.530754 | | 1 2 | 3 1 | 49 | | 0.743122 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.065443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.195140 Printed all double excitations greater than 0.043822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0899 % Double Excitation Contribution : 4.9101 % ||T1||/||T2|| : 4.4007 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 | | 0.781077 | | 1 2 | 3 1 | 49 | | 0.568821 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.056016 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.059168 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.045531 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.068638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195028 Printed all double excitations greater than 0.044317 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= 0.476285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326957 8.896953 2 0.426819 11.614338 3 0.476286 12.960391 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 -459.878462066794157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9286 % Double Excitation Contribution : 5.0714 % ||T1||/||T2|| : 4.3265 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 | | 0.905275 | | 1 2 | 2 1 | 48 | | -0.195107 | | 1 2 | 4 1 | 50 | | 0.246041 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.045169 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.071552 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.055353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.194863 Printed all double excitations greater than 0.045039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1991 % Double Excitation Contribution : 4.8009 % ||T1||/||T2|| : 4.4530 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 | | -0.272899 | | 1 2 | 2 1 | 48 | | -0.530760 | | 1 2 | 3 1 | 49 | | 0.743120 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.065442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.195140 Printed all double excitations greater than 0.043822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0899 % Double Excitation Contribution : 4.9101 % ||T1||/||T2|| : 4.4007 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 | | 0.781072 | | 1 2 | 3 1 | 49 | | 0.568828 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.056016 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.059168 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.045531 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.068637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195028 Printed all double excitations greater than 0.044317 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= 0.426819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327021 8.898690 2 0.426878 11.615943 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.927869613677842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9477 % Double Excitation Contribution : 5.0523 % ||T1||/||T2|| : 4.3351 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 | | 0.905424 | | 1 2 | 2 1 | 48 | | -0.195043 | | 1 2 | 4 1 | 50 | | 0.245979 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.044988 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.071299 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.055084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.194882 Printed all double excitations greater than 0.044955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2146 % Double Excitation Contribution : 4.7854 % ||T1||/||T2|| : 4.4606 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 | | -0.272860 | | 1 2 | 2 1 | 48 | | -0.530841 | | 1 2 | 3 1 | 49 | | 0.743180 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.065273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.195156 Printed all double excitations greater than 0.043751 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.327021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327144 8.902037 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.327144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327144 8.902035 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 -460.027603926629638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9820 % Double Excitation Contribution : 5.0180 % ||T1||/||T2|| : 4.3507 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 | | 0.905668 | | 1 2 | 2 1 | 48 | | -0.194958 | | 1 2 | 4 1 | 50 | | 0.245918 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.070850 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.054606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.194917 Printed all double excitations greater than 0.044802 ******************************************************************************* -------------------------- 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= 0.470485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3078752666 8.3777121676 2 0.4020362750 10.9399635458 3 0.4687696885 12.7558721011 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.046872423941807 @@ 2 2 -459.952711415502620 @@ 2 3 -459.885978001971296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6605 % Double Excitation Contribution (+/-): 0.2639 % / 1.0756 % ||T1||/||T2|| : 8.5821 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 | | 0.872851 | | 1 2 | 2 1 | 48 | | -0.270261 | | 1 2 | 3 1 | 49 | | 0.230232 | | 1 2 | 4 1 | 50 | | 0.299350 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.033287 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.025528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198656 Printed all double excitations greater than 0.023148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7845 % Double Excitation Contribution (+/-): 0.2573 % / 0.9582 % ||T1||/||T2|| : 9.0150 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 | | -0.372072 | | 1 2 | 2 1 | 48 | | -0.465783 | | 1 2 | 3 1 | 49 | | 0.766077 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004706 | | 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.005845 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.006097 | | 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004767 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.010235 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004505 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.012835 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.009826 | | 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | -0.005321 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.009957 | | 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.004801 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006874 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.006408 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.011535 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | 0.004977 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | -0.007004 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | 0.005790 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.013713 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.011412 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.007182 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.005747 | | 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004782 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.018423 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.008690 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.008463 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005823 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005435 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.007466 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.019770 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | -0.009550 | | 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.005947 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.007585 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.007656 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.004492 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.009489 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006911 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.015557 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006291 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.007887 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.008754 | | 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004794 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.005188 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005641 | | 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | -0.005405 | | 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | 0.004492 | | 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | -0.005110 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.005023 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.006004 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006371 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.006178 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | 0.006271 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | -0.007315 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.006108 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005705 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | 0.007732 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005605 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.012128 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.006862 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.007069 | | 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | 0.004943 | | 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.005436 | | 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.006317 | | 1 1 2 1 | 31 18 1 2 | 77 61 | (-) 6077 | 0.004441 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.018852 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.007094 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.008829 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.014788 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.019522 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.006755 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.008441 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.007122 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.008130 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.006703 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.012348 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.010348 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.005904 | | 1 1 2 1 | 10 20 1 2 | 56 63 | (-) 6256 | -0.004897 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.016285 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.005284 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.012193 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.006564 | | 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | 0.004865 | | 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | 0.005931 | | 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | -0.004774 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008748 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.005635 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.005350 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.009721 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005823 | | 1 1 2 1 | 23 22 1 2 | 69 65 | (-) 6469 | -0.004679 | | 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.005914 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | -0.004653 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.006989 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004969 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | -0.006214 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.005437 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.008361 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.013461 | | 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | -0.005684 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | 0.005565 | | 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | 0.004911 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | -0.005375 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.008754 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.007015 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.004906 | | 2 3 1 3 | 15 10 2 1 | 38 119 | (-) 11838 | -0.004432 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.007656 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.004492 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.009489 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006911 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.015557 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.005437 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.008361 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.007887 | | 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | -0.004774 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.007442 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.008542 | | 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.005407 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.004829 | | 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | 0.004782 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005823 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006291 | | 2 3 3 1 | 13 1 1 1 | 58 1 | (-) 13258 | 0.004441 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.007182 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.006906 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004897 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.004410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5835 % Double Excitation Contribution (+/-): 0.3016 % / 1.1149 % ||T1||/||T2|| : 8.3425 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 | | 0.814791 | | 1 2 | 3 1 | 49 | | 0.541460 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.025290 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.029012 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.035546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.023803 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= 0.468770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307874 8.377683 2 0.402035 10.939938 3 0.468768 12.755836 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 -459.885979343155270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6604 % Double Excitation Contribution (+/-): 0.2639 % / 1.0756 % ||T1||/||T2|| : 8.5821 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 | | 0.872856 | | 1 2 | 2 1 | 48 | | -0.270253 | | 1 2 | 3 1 | 49 | | 0.230223 | | 1 2 | 4 1 | 50 | | 0.299349 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.033287 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.025528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198656 Printed all double excitations greater than 0.023148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7845 % Double Excitation Contribution (+/-): 0.2573 % / 0.9582 % ||T1||/||T2|| : 9.0151 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 | | -0.372059 | | 1 2 | 2 1 | 48 | | -0.465790 | | 1 2 | 3 1 | 49 | | 0.766078 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004706 | | 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.005845 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.006097 | | 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004767 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.010234 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004505 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.012834 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.009826 | | 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | -0.005321 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.009957 | | 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.004801 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006874 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.006408 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.011536 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | 0.004977 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | -0.007004 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | 0.005791 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.013713 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.011412 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.007182 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.005747 | | 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004782 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.018423 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.008690 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.008463 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005823 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005435 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.007466 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.019770 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | -0.009549 | | 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.005947 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.007585 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.007656 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.004492 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.009489 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006911 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.015557 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006291 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.007888 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.008754 | | 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004794 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.005188 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005641 | | 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | -0.005405 | | 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | 0.004492 | | 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | -0.005110 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.005023 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.006004 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006371 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.006178 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | 0.006271 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | -0.007315 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.006108 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005705 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | 0.007732 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005605 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.012128 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.006861 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.007069 | | 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | 0.004943 | | 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.005436 | | 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.006317 | | 1 1 2 1 | 31 18 1 2 | 77 61 | (-) 6077 | 0.004441 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.018852 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.007094 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.008829 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.014788 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.019522 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.006755 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.008441 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.007122 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.008130 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.006703 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.012348 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.010348 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.005904 | | 1 1 2 1 | 10 20 1 2 | 56 63 | (-) 6256 | -0.004897 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.016285 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.005285 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.012193 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.006564 | | 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | 0.004865 | | 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | 0.005931 | | 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | -0.004774 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008748 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.005635 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.005350 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.009721 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005823 | | 1 1 2 1 | 23 22 1 2 | 69 65 | (-) 6469 | -0.004679 | | 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.005914 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | -0.004653 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.006989 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004969 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | -0.006214 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.005437 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.008361 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.013462 | | 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | -0.005684 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | 0.005565 | | 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | 0.004911 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | -0.005375 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.008754 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.007015 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.004906 | | 2 3 1 3 | 15 10 2 1 | 38 119 | (-) 11838 | -0.004432 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.007656 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.004492 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.009489 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006911 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.015557 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.005437 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.008361 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.007888 | | 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | -0.004774 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.007442 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.008542 | | 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.005407 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.004829 | | 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | 0.004782 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005823 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006291 | | 2 3 3 1 | 13 1 1 1 | 58 1 | (-) 13258 | 0.004441 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.007182 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.006906 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004897 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.004410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5835 % Double Excitation Contribution (+/-): 0.3016 % / 1.1149 % ||T1||/||T2|| : 8.3425 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 | | 0.814788 | | 1 2 | 3 1 | 49 | | 0.541466 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.025290 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.029012 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.035546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.023803 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= 0.402035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307943 8.379562 2 0.402093 10.941499 Converged root to diff. -0.000057 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.952655005485099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6672 % Double Excitation Contribution (+/-): 0.2623 % / 1.0705 % ||T1||/||T2|| : 8.6042 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 | | 0.872956 | | 1 2 | 2 1 | 48 | | -0.270198 | | 1 2 | 3 1 | 49 | | 0.230139 | | 1 2 | 4 1 | 50 | | 0.299286 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.033129 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.025372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198663 Printed all double excitations greater than 0.023089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7901 % Double Excitation Contribution (+/-): 0.2557 % / 0.9542 % ||T1||/||T2|| : 9.0363 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 | | -0.372002 | | 1 2 | 2 1 | 48 | | -0.465852 | | 1 2 | 3 1 | 49 | | 0.766110 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004702 | | 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.005827 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.006088 | | 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004763 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.010156 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004483 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.012769 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.009782 | | 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | -0.005311 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.009939 | | 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.004787 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006866 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.006376 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.011485 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | 0.004950 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | -0.006974 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | 0.005784 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.013685 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.011401 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.007172 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.005745 | | 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004780 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.018378 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.008676 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.008456 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005821 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005434 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.007438 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.019701 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | -0.009510 | | 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.005924 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.007567 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.007637 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.004487 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.009477 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006901 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.015536 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006286 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.007875 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.008729 | | 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004787 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.005182 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005621 | | 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | -0.005394 | | 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | 0.004481 | | 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | -0.005102 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.005014 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.005994 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006358 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.006171 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | 0.006258 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | -0.007302 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.006096 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005690 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | 0.007723 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005596 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.012110 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.006844 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.007067 | | 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | 0.004929 | | 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.005421 | | 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.006306 | | 1 1 2 1 | 31 18 1 2 | 77 61 | (-) 6077 | 0.004430 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.018741 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.007058 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.008817 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.014676 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.019396 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.006713 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.008392 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.007107 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.008117 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.006675 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.012307 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.010323 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.005896 | | 1 1 2 1 | 10 20 1 2 | 56 63 | (-) 6256 | -0.004895 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.016203 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.005267 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.012136 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.006540 | | 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | 0.004846 | | 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | 0.005918 | | 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | -0.004767 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008734 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.005628 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.005341 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.009709 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005821 | | 1 1 2 1 | 23 22 1 2 | 69 65 | (-) 6469 | -0.004674 | | 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.005897 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | -0.004628 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.006973 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004961 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | -0.006203 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.005437 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.008360 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.013421 | | 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | -0.005660 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | 0.005562 | | 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | 0.004910 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | -0.005374 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.008729 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.006994 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.004901 | | 2 3 1 3 | 15 10 2 1 | 38 119 | (-) 11838 | -0.004426 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.007637 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.004487 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.009477 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006901 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.015536 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.005437 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.008360 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.007875 | | 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | -0.004767 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.007423 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.008520 | | 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.005389 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.004824 | | 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | 0.004780 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005821 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006286 | | 2 3 3 1 | 13 1 1 1 | 58 1 | (-) 13258 | 0.004430 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.007172 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.006887 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004892 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.004400 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308036 8.382097 Converged root to diff. -0.000093 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.046711270958554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6760 % Double Excitation Contribution (+/-): 0.2602 % / 1.0638 % ||T1||/||T2|| : 8.6330 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 | | 0.873069 | | 1 2 | 2 1 | 48 | | -0.270143 | | 1 2 | 3 1 | 49 | | 0.230024 | | 1 2 | 4 1 | 50 | | 0.299236 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.032929 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.025175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023013 ******************************************************************************* -------------------------- 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= 0.478486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3269557034 8.8969172654 2 0.4268175824 11.6142972232 3 0.4762845643 12.9603622711 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.027791987100500 @@ 3 2 -459.927930108085661 @@ 3 3 -459.878463126269367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9286 % Double Excitation Contribution : 5.0714 % ||T1||/||T2|| : 4.3265 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 | | 0.905271 | | 1 3 | 2 1 | 59 | | -0.195112 | | 1 3 | 4 1 | 61 | | 0.246042 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.055352 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.071551 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.045168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.194863 Printed all double excitations greater than 0.045039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1991 % Double Excitation Contribution : 4.8009 % ||T1||/||T2|| : 4.4530 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 | | -0.272910 | | 1 3 | 2 1 | 59 | | -0.530754 | | 1 3 | 3 1 | 60 | | 0.743122 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.065443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.195140 Printed all double excitations greater than 0.043822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0899 % Double Excitation Contribution : 4.9101 % ||T1||/||T2|| : 4.4007 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 | | 0.781077 | | 1 3 | 3 1 | 60 | | 0.568821 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.045531 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.056016 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.068638 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.059168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195028 Printed all double excitations greater than 0.044317 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= 0.476285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326957 8.896953 2 0.426819 11.614338 3 0.476286 12.960391 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 -459.878462066794214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9286 % Double Excitation Contribution : 5.0714 % ||T1||/||T2|| : 4.3265 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 | | 0.905275 | | 1 3 | 2 1 | 59 | | -0.195107 | | 1 3 | 4 1 | 61 | | 0.246041 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.055353 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.071552 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.045169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.194863 Printed all double excitations greater than 0.045039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1991 % Double Excitation Contribution : 4.8009 % ||T1||/||T2|| : 4.4530 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 | | -0.272899 | | 1 3 | 2 1 | 59 | | -0.530760 | | 1 3 | 3 1 | 60 | | 0.743120 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.065442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.195140 Printed all double excitations greater than 0.043822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0899 % Double Excitation Contribution : 4.9101 % ||T1||/||T2|| : 4.4007 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 | | 0.781072 | | 1 3 | 3 1 | 60 | | 0.568828 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.045531 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.056016 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.068637 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.059168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195028 Printed all double excitations greater than 0.044317 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= 0.426819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327021 8.898690 2 0.426878 11.615943 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.927869613677899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9477 % Double Excitation Contribution : 5.0523 % ||T1||/||T2|| : 4.3351 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 | | 0.905424 | | 1 3 | 2 1 | 59 | | -0.195043 | | 1 3 | 4 1 | 61 | | 0.245979 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.055084 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.071299 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.044988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.194882 Printed all double excitations greater than 0.044955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2146 % Double Excitation Contribution : 4.7854 % ||T1||/||T2|| : 4.4606 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 | | -0.272860 | | 1 3 | 2 1 | 59 | | -0.530841 | | 1 3 | 3 1 | 60 | | 0.743180 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.065273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.195156 Printed all double excitations greater than 0.043751 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.327021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327144 8.902037 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.327144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327144 8.902035 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 -460.027603926629695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9820 % Double Excitation Contribution : 5.0180 % ||T1||/||T2|| : 4.3507 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 | | 0.905668 | | 1 3 | 2 1 | 59 | | -0.194958 | | 1 3 | 4 1 | 61 | | 0.245918 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.054606 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.070850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.194917 Printed all double excitations greater than 0.044802 ******************************************************************************* -------------------------- 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= 0.470485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3078752666 8.3777121676 2 0.4020362750 10.9399635458 3 0.4687696885 12.7558721011 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.046872423941863 @@ 3 2 -459.952711415502620 @@ 3 3 -459.885978001971353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6605 % Double Excitation Contribution (+/-): 0.2639 % / 1.0756 % ||T1||/||T2|| : 8.5821 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 | | 0.872851 | | 1 3 | 2 1 | 59 | | -0.270261 | | 1 3 | 3 1 | 60 | | 0.230232 | | 1 3 | 4 1 | 61 | | 0.299350 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.025528 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.033287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198656 Printed all double excitations greater than 0.023148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7845 % Double Excitation Contribution (+/-): 0.2573 % / 0.9582 % ||T1||/||T2|| : 9.0150 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 | | -0.372072 | | 1 3 | 2 1 | 59 | | -0.465783 | | 1 3 | 3 1 | 60 | | 0.766077 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004706 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.006097 | | 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004767 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.007887 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.005437 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.008361 | | 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | 0.004943 | | 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.005436 | | 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.006317 | | 3 1 1 1 | 6 33 2 2 | 29 76 | (-) 7529 | -0.004441 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.019522 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.008441 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.008130 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.018852 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.007094 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.008829 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.012348 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.010348 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.005904 | | 3 1 1 1 | 8 35 1 2 | 8 78 | (-) 7708 | -0.004897 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.011535 | | 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | -0.007004 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | 0.005790 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.016285 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.005284 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.012193 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.006564 | | 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | 0.004865 | | 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | 0.005931 | | 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | 0.004774 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008748 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.005635 | | 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | 0.004911 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | -0.005375 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.008463 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005823 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005435 | | 3 1 1 1 | 21 37 1 2 | 21 80 | (-) 7921 | -0.004679 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | -0.004653 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.006989 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004969 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | -0.007315 | | 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.005845 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.009957 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.007656 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.004492 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.009489 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006911 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.015557 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006291 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.006108 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005705 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | 0.007732 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005605 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.012128 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.006862 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.007069 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.007656 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.004492 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.009489 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006911 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.015557 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.007015 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.004906 | | 1 1 3 1 | 28 19 1 2 | 85 62 | (-) 6185 | -0.004432 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.010235 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.004505 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.012835 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.009826 | | 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | -0.005321 | | 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | -0.004801 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006874 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.006703 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.013461 | | 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | -0.005684 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | 0.005565 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.013713 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.011412 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.007182 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.005747 | | 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004782 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.019770 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.009721 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005823 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.018423 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.008690 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | -0.009550 | | 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.005947 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.007585 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.007887 | | 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.005914 | | 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004794 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.005188 | | 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | -0.005405 | | 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | 0.004492 | | 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | -0.005110 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.005023 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.006004 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006371 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.006178 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | -0.006214 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.005437 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.008361 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006291 | | 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | 0.004782 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005823 | | 2 2 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.004441 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.007182 | | 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | -0.004774 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.008754 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.007122 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.005350 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005823 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.006906 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.007442 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.006755 | | 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | -0.004977 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | -0.006271 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004897 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.014788 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.006408 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.007466 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.008754 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.008542 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005641 | | 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.005407 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.004829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.004410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5835 % Double Excitation Contribution (+/-): 0.3016 % / 1.1149 % ||T1||/||T2|| : 8.3425 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 | | 0.814791 | | 1 3 | 3 1 | 60 | | 0.541460 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.029012 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.035546 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.025290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.023803 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= 0.468770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307874 8.377683 2 0.402035 10.939938 3 0.468768 12.755836 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 -459.885979343155327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6604 % Double Excitation Contribution (+/-): 0.2639 % / 1.0756 % ||T1||/||T2|| : 8.5821 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 | | 0.872856 | | 1 3 | 2 1 | 59 | | -0.270253 | | 1 3 | 3 1 | 60 | | 0.230223 | | 1 3 | 4 1 | 61 | | 0.299349 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.025528 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.033287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198656 Printed all double excitations greater than 0.023148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7845 % Double Excitation Contribution (+/-): 0.2573 % / 0.9582 % ||T1||/||T2|| : 9.0151 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 | | -0.372059 | | 1 3 | 2 1 | 59 | | -0.465790 | | 1 3 | 3 1 | 60 | | 0.766078 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004706 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.006097 | | 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004767 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.007888 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.005437 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.008361 | | 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | 0.004943 | | 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.005436 | | 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.006317 | | 3 1 1 1 | 6 33 2 2 | 29 76 | (-) 7529 | -0.004441 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.019522 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.008441 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.008130 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.018852 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.007094 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.008829 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.012348 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.010348 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.005904 | | 3 1 1 1 | 8 35 1 2 | 8 78 | (-) 7708 | -0.004897 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.011536 | | 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | -0.007004 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | 0.005791 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.016285 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.005285 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.012193 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.006564 | | 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | 0.004865 | | 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | 0.005931 | | 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | 0.004774 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008748 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.005635 | | 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | 0.004911 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | -0.005375 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.008463 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005823 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005435 | | 3 1 1 1 | 21 37 1 2 | 21 80 | (-) 7921 | -0.004679 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | -0.004653 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.006989 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004969 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | -0.007315 | | 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.005845 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.009957 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.007656 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.004492 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.009489 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006911 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.015557 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006291 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.006108 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005705 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | 0.007732 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005605 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.012128 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.006861 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.007069 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.007656 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.004492 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.009489 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006911 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.015557 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.007015 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.004906 | | 1 1 3 1 | 28 19 1 2 | 85 62 | (-) 6185 | -0.004432 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.010234 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.004505 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.012834 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.009826 | | 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | -0.005321 | | 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | -0.004801 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006874 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.006703 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.013462 | | 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | -0.005684 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | 0.005565 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.013713 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.011412 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.007182 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.005747 | | 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004782 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.019770 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.009721 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005823 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.018423 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.008690 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | -0.009549 | | 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.005947 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.007585 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.007888 | | 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.005914 | | 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004794 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.005188 | | 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | -0.005405 | | 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | 0.004492 | | 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | -0.005110 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.005023 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.006004 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006371 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.006178 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | -0.006214 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.005437 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.008361 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006291 | | 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | 0.004782 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005823 | | 2 2 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.004441 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.007182 | | 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | -0.004774 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.008754 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.007122 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.005350 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005823 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.006906 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.007442 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.006755 | | 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | -0.004977 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | -0.006271 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004897 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.014788 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.006408 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.007466 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.008754 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.008542 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005641 | | 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.005407 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.004829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.004410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5835 % Double Excitation Contribution (+/-): 0.3016 % / 1.1149 % ||T1||/||T2|| : 8.3425 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 | | 0.814788 | | 1 3 | 3 1 | 60 | | 0.541466 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.029012 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.035546 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.025290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.023803 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= 0.402035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307943 8.379562 2 0.402093 10.941499 Converged root to diff. -0.000057 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.952655005485155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6672 % Double Excitation Contribution (+/-): 0.2623 % / 1.0705 % ||T1||/||T2|| : 8.6042 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 | | 0.872956 | | 1 3 | 2 1 | 59 | | -0.270198 | | 1 3 | 3 1 | 60 | | 0.230139 | | 1 3 | 4 1 | 61 | | 0.299286 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.025372 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.033129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198663 Printed all double excitations greater than 0.023089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7901 % Double Excitation Contribution (+/-): 0.2557 % / 0.9542 % ||T1||/||T2|| : 9.0363 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 | | -0.372002 | | 1 3 | 2 1 | 59 | | -0.465852 | | 1 3 | 3 1 | 60 | | 0.766110 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004702 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.006088 | | 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004763 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.007875 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.005437 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.008360 | | 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | 0.004929 | | 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.005421 | | 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.006306 | | 3 1 1 1 | 6 33 2 2 | 29 76 | (-) 7529 | -0.004430 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.019396 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.008392 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.008117 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.018741 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.007058 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.008817 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.012307 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.010323 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.005896 | | 3 1 1 1 | 8 35 1 2 | 8 78 | (-) 7708 | -0.004895 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.011485 | | 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | -0.006974 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | 0.005784 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.016203 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.005267 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.012136 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.006540 | | 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | 0.004846 | | 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | 0.005918 | | 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | 0.004767 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008734 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.005628 | | 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | 0.004910 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | -0.005374 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.008456 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005821 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005434 | | 3 1 1 1 | 21 37 1 2 | 21 80 | (-) 7921 | -0.004674 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | -0.004628 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.006973 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004961 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | -0.007302 | | 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.005827 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.009939 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.007637 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.004487 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.009477 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006901 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.015536 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006286 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.006096 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005690 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | 0.007723 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005596 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.012110 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.006844 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.007067 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.007637 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.004487 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.009477 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006901 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.015536 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.006994 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.004901 | | 1 1 3 1 | 28 19 1 2 | 85 62 | (-) 6185 | -0.004426 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.010156 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.004483 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.012769 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.009782 | | 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | -0.005311 | | 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | -0.004787 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006866 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.006675 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.013421 | | 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | -0.005660 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | 0.005562 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.013685 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.011401 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.007172 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.005745 | | 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004780 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.019701 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.009709 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005821 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.018378 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.008676 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | -0.009510 | | 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.005924 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.007567 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.007875 | | 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.005897 | | 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004787 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.005182 | | 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | -0.005394 | | 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | 0.004481 | | 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | -0.005102 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.005014 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.005994 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006358 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.006171 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | -0.006203 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.005437 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.008360 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006286 | | 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | 0.004780 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005821 | | 2 2 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.004430 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.007172 | | 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | -0.004767 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.008729 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.007107 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.005341 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005821 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.006887 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.007423 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.006713 | | 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | -0.004950 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | -0.006258 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004892 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.014676 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.006376 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.007438 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.008729 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.008520 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005621 | | 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.005389 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.004824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.004400 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308036 8.382097 Converged root to diff. -0.000093 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.046711270958610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6760 % Double Excitation Contribution (+/-): 0.2602 % / 1.0638 % ||T1||/||T2|| : 8.6330 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 | | 0.873069 | | 1 3 | 2 1 | 59 | | -0.270143 | | 1 3 | 3 1 | 60 | | 0.230024 | | 1 3 | 4 1 | 61 | | 0.299236 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.025175 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.032929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023013 ******************************************************************************* -------------------------- 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= 0.551658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5117029474 13.9241455020 2 0.5150610785 14.0155248987 3 0.5507019362 14.9853619720 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.843044743159396 @@ 4 2 -459.839686612019136 @@ 4 3 -459.804045754288552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1864 % Double Excitation Contribution : 4.8136 % ||T1||/||T2|| : 4.4468 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 | | 0.683959 | | 3 2 | 1 1 | 23 | | 0.683959 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.055777 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063888 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.055777 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195127 Printed all double excitations greater than 0.043880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3655 % Double Excitation Contribution : 4.6345 % ||T1||/||T2|| : 4.5362 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 | | -0.682699 | | 3 2 | 1 1 | 23 | | 0.682699 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.053083 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.053083 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053083 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.053083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.195311 Printed all double excitations greater than 0.043056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5967 % Double Excitation Contribution : 4.4033 % ||T1||/||T2|| : 4.6594 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 | | 0.680691 | | 3 2 | 2 1 | 24 | | -0.680691 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010466 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.011436 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010466 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.011436 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.011133 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.013906 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.011387 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.013824 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.035503 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.011728 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.017241 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.011061 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.016022 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.020421 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.035503 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.017241 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.016022 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.020421 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.035503 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.016022 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.017241 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.020421 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.011133 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.013906 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.011061 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.011387 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.013824 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.035503 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.016022 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.011728 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.017241 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.020421 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | -0.011767 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | 0.011053 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.008785 | | 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | -0.010659 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.016495 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | -0.011767 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | 0.011053 | | 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.008785 | | 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | -0.010659 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | -0.011767 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | 0.011053 | | 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.008785 | | 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | -0.010659 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | 0.016495 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | 0.016495 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | 0.011767 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | -0.011053 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.008785 | | 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | 0.010659 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.016495 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.022503 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.012708 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.010499 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.012328 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.012654 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.020860 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.010406 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.011862 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.013938 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | -0.008394 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.013542 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.015734 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.017947 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.009292 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.010392 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018215 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.009160 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.022503 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.012708 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.011805 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.012816 | | 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | 0.008786 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.014970 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.013373 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.011805 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.010109 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009965 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.012816 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018215 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.011805 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.012816 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.013431 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.017339 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.022503 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.012708 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.037826 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.010406 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.014334 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.016115 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018215 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.009124 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018215 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013043 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.014970 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.013431 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.010109 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009965 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.012816 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013043 | | 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | -0.008786 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.017339 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.022503 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.012708 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.020860 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.010406 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.011862 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018215 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.017947 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.010392 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018215 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.010499 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.012328 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.013373 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.011805 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.037826 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.010406 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.014334 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.016115 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018215 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.012654 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.013938 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | 0.008394 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.013542 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.015734 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.009124 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.009292 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018215 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.009160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195547 Printed all double excitations greater than 0.008394 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= 0.550702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511704 13.924164 2 0.515062 14.015539 3 0.550703 14.985381 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 -459.804045054542428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1864 % Double Excitation Contribution : 4.8136 % ||T1||/||T2|| : 4.4468 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 | | 0.683959 | | 3 2 | 1 1 | 23 | | 0.683959 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.055777 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063888 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.055777 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195127 Printed all double excitations greater than 0.043880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3655 % Double Excitation Contribution : 4.6345 % ||T1||/||T2|| : 4.5362 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 | | -0.682699 | | 3 2 | 1 1 | 23 | | 0.682699 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.053083 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.053083 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053083 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.053083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.195311 Printed all double excitations greater than 0.043056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5967 % Double Excitation Contribution : 4.4033 % ||T1||/||T2|| : 4.6594 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 | | 0.680691 | | 3 2 | 2 1 | 24 | | -0.680691 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010466 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.011436 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010466 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.011436 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.011133 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.013906 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.011387 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.013824 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.035503 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.011729 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.017241 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.011061 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.016022 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.020421 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.035503 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.017241 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.016022 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.020421 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.035503 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.016022 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.017241 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.020421 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.011133 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.013906 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.011061 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.011387 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.013824 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.035503 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.016022 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.011729 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.017241 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.020421 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | -0.011767 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | 0.011053 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.008785 | | 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | -0.010658 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.016495 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | -0.011767 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | 0.011053 | | 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.008785 | | 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | -0.010658 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | -0.011767 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | 0.011053 | | 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.008785 | | 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | -0.010658 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | 0.016495 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | 0.016495 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | 0.011767 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | -0.011053 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.008785 | | 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | 0.010658 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.016495 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.022503 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.012708 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.010499 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.012328 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.012654 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.020860 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.010406 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.011862 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.013938 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | -0.008394 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.013542 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.015734 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.017947 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.009292 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.010392 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018215 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.009160 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.022503 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.012708 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.011805 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.012816 | | 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | 0.008786 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.014970 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.013373 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.011805 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.010109 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009965 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.012816 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018215 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.011805 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.012816 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.013431 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.017339 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.022503 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.012708 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.037826 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.010406 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.014334 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.016115 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018215 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.009124 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018215 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013043 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.014970 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.013431 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.010109 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009965 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.012816 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013043 | | 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | -0.008786 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.017339 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.022503 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.012708 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.020860 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.010406 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.011862 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018215 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.017947 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.010392 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018215 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.010499 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.012328 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.013373 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.011805 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.037826 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.010406 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.014334 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.016115 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018215 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.012654 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.013938 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | 0.008394 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.013542 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.015734 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.009124 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.009292 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018215 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.009160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195547 Printed all double excitations greater than 0.008394 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= 0.515062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511748 13.925367 2 0.515100 14.016581 Converged root to diff. -0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.839647789030494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1977 % Double Excitation Contribution : 4.8023 % ||T1||/||T2|| : 4.4523 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 | | 0.684000 | | 3 2 | 1 1 | 23 | | 0.684000 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.055666 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063796 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.055666 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195139 Printed all double excitations greater than 0.043828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3766 % Double Excitation Contribution : 4.6234 % ||T1||/||T2|| : 4.5419 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 | | -0.682740 | | 3 2 | 1 1 | 23 | | 0.682740 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.052977 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.052977 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052977 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.052977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.195322 Printed all double excitations greater than 0.043004 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.511748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511750 13.925431 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 -459.842997519925063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1977 % Double Excitation Contribution : 4.8023 % ||T1||/||T2|| : 4.4523 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 | | 0.684000 | | 3 2 | 1 1 | 23 | | 0.684000 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.055666 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063796 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.055666 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195139 Printed all double excitations greater than 0.043828 ******************************************************************************* -------------------------- 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= 0.528556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5003053617 13.6140014199 2 0.5160366426 14.0420713471 3 0.5282379812 14.3740866617 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.854442328807636 @@ 4 2 -459.838711047960601 @@ 4 3 -459.826509709285801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7902 % Double Excitation Contribution (+/-): 0.2305 % / 0.9793 % ||T1||/||T2|| : 9.0364 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 | | 0.689675 | | 3 2 | 1 1 | 23 | | 0.689675 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025454 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198787 Printed all double excitations greater than 0.021998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5603 % Double Excitation Contribution (+/-): 0.2497 % / 1.1900 % ||T1||/||T2|| : 8.2740 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 | | 0.694172 | | 3 2 | 1 1 | 23 | | -0.694172 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031131 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198555 Printed all double excitations greater than 0.023998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9696 % Double Excitation Contribution (+/-): 0.1787 % / 0.8517 % ||T1||/||T2|| : 9.8006 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 | | 0.684449 | | 3 2 | 2 1 | 24 | | 0.684449 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005667 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005792 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005667 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005792 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004910 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004766 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.009241 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.006031 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.005081 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.006262 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005504 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.017832 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008757 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.007543 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.009696 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005504 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.017832 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.007543 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008757 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.009696 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004910 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004766 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.009241 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.005081 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.006262 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.006031 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005661 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005154 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | 0.007022 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.006030 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.004334 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.006105 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | 0.007022 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.006096 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.006030 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.004334 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.006105 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | -0.008600 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.004228 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | 0.007130 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | -0.008600 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.004837 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.004228 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005154 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005661 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.004067 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.006080 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.004851 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.007791 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.006036 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004406 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.010548 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004647 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004659 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005986 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.006903 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.004195 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004654 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.006567 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.004189 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.007746 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006350 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.004401 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004930 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005231 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004764 | | 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | -0.004125 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.006615 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.007588 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007138 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.006413 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.006123 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.005013 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.005099 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (+) 13087 | 0.004206 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006476 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009296 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.004433 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.006852 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.008706 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006914 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.011715 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006369 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.018309 | | 2 1 3 1 | 19 3 1 2 | 64 46 | (-) 13124 | 0.004095 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005003 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007338 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006158 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004535 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004501 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.007588 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.006852 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.005013 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.005099 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (+) 16123 | 0.004206 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006476 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004501 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.004067 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.008706 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006914 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.011715 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006369 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.006615 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.010548 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004647 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005986 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009296 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004659 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006350 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005231 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.004433 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.006080 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.004851 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.007791 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.006036 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007138 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.006414 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.006123 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.018309 | | 2 2 3 2 | 18 5 1 1 | 63 91 | (-) 16183 | 0.004095 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005003 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007338 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006158 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004406 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.006903 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.004195 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004654 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.006567 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.004189 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.007746 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004535 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.004401 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004930 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004764 | | 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | -0.004125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.004060 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= 0.528238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500305 13.613998 2 0.516036 14.042067 3 0.528238 14.374086 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 -459.826509715942052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7902 % Double Excitation Contribution (+/-): 0.2305 % / 0.9793 % ||T1||/||T2|| : 9.0364 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 | | 0.689675 | | 3 2 | 1 1 | 23 | | 0.689675 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025454 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198787 Printed all double excitations greater than 0.021998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5603 % Double Excitation Contribution (+/-): 0.2497 % / 1.1900 % ||T1||/||T2|| : 8.2740 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 | | 0.694172 | | 3 2 | 1 1 | 23 | | -0.694172 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031131 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198555 Printed all double excitations greater than 0.023998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9696 % Double Excitation Contribution (+/-): 0.1787 % / 0.8517 % ||T1||/||T2|| : 9.8006 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 | | 0.684449 | | 3 2 | 2 1 | 24 | | 0.684449 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005667 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005792 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005667 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005792 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004910 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004766 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.009241 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.006031 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.005081 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.006262 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005504 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.017832 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008757 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.007543 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.009696 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005504 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.017832 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.007543 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008757 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.009696 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004910 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004766 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.009241 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.005081 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.006262 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.006031 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005661 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005154 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | 0.007022 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.006030 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.004334 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.006105 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | 0.007022 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.006096 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.006030 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.004334 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.006105 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | -0.008600 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.004228 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | 0.007130 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | -0.008600 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.004837 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.004228 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005154 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005661 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.004067 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.006080 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.004851 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.007791 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.006036 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004406 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.010548 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004647 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004659 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005986 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.006903 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.004195 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004654 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.006567 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.004189 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.007746 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006350 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.004401 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004930 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005231 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004764 | | 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | -0.004125 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.006615 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.007588 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007138 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.006414 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.006123 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.005013 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.005099 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (+) 13087 | 0.004206 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006476 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009296 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.004433 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.006852 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.008706 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006914 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.011715 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006369 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.018309 | | 2 1 3 1 | 19 3 1 2 | 64 46 | (-) 13124 | 0.004095 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005003 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007338 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006158 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004535 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004501 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.007588 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.006852 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.005013 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.005099 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (+) 16123 | 0.004206 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006476 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004501 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.004067 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.008706 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006914 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.011715 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006369 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.006615 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.010548 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004647 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005986 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009296 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004659 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006350 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005231 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.004433 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.006080 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.004851 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.007791 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.006036 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007138 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.006414 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.006123 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.018309 | | 2 2 3 2 | 18 5 1 1 | 63 91 | (-) 16183 | 0.004095 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005004 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007338 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006158 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004406 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.006903 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.004195 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004654 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.006567 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.004189 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.007746 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004535 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.004401 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004930 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004764 | | 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | -0.004125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.004060 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= 0.516036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500300 13.613860 2 0.516050 14.042443 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 -459.838697387704428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7902 % Double Excitation Contribution (+/-): 0.2305 % / 0.9793 % ||T1||/||T2|| : 9.0364 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 | | 0.689675 | | 3 2 | 1 1 | 23 | | 0.689675 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025454 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198787 Printed all double excitations greater than 0.021998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5616 % Double Excitation Contribution (+/-): 0.2493 % / 1.1890 % ||T1||/||T2|| : 8.2779 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 | | 0.694180 | | 3 2 | 1 1 | 23 | | -0.694180 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031111 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023986 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.500300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500330 13.614684 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 -459.854417234616733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7924 % Double Excitation Contribution (+/-): 0.2301 % / 0.9775 % ||T1||/||T2|| : 9.0449 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 | | 0.689684 | | 3 2 | 1 1 | 23 | | 0.689684 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025412 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021978 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.1034257085 Total MP2 energy: -460.3268477769 Total CC2 energy: -460.3274361962 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4958817 | 13.49363 | 108833.444 | 96.75 | | ^1A1 | 2 | 0.5167965 | 14.06275 | 113423.729 | 97.53 | | ^1A1 | 3 | 0.5611928 | 15.27083 | 123167.593 | 97.46 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4376839 | 11.90998 | 96060.511 | 99.24 | | ^3A1 | 2 | 0.4834140 | 13.15436 | 106097.107 | 99.37 | | ^3A1 | 3 | 0.5039300 | 13.71263 | 110599.843 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3312645 | 9.01417 | 72704.160 | 96.79 | | ^1B1 | 2 | 0.4318722 | 11.75184 | 94784.997 | 96.99 | | ^1B1 | 3 | 0.4809119 | 13.08628 | 105547.955 | 96.85 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3110629 | 8.46445 | 68270.414 | 99.11 | | ^3B1 | 2 | 0.4053156 | 11.02920 | 88956.492 | 99.19 | | ^3B1 | 3 | 0.4724354 | 12.85562 | 103687.594 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3312645 | 9.01417 | 72704.160 | 96.79 | | ^1B2 | 2 | 0.4318722 | 11.75184 | 94784.997 | 96.99 | | ^1B2 | 3 | 0.4809119 | 13.08628 | 105547.955 | 96.85 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3110629 | 8.46445 | 68270.414 | 99.11 | | ^3B2 | 2 | 0.4053156 | 11.02920 | 88956.492 | 99.19 | | ^3B2 | 3 | 0.4724354 | 12.85562 | 103687.594 | 99.05 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5167965 | 14.06275 | 113423.731 | 97.02 | | ^1A2 | 2 | 0.5202030 | 14.15544 | 114171.364 | 97.18 | | ^1A2 | 3 | 0.5575808 | 15.17255 | 122374.843 | 97.43 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5039301 | 13.71264 | 110599.881 | 99.20 | | ^3A2 | 2 | 0.5213628 | 14.18700 | 114425.903 | 99.08 | | ^3A2 | 3 | 0.5324977 | 14.49000 | 116869.744 | 99.36 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8315545326 2 ^1A1 -459.8106396556 3 ^1A1 -459.7662433471 1 ^3A1 -459.8897522992 2 ^3A1 -459.8440222019 3 ^3A1 -459.8235062268 1 ^1B1 -459.9961716646 2 ^1B1 -459.8955639684 3 ^1B1 -459.8465243248 1 ^3B1 -460.0163732991 2 ^3B1 -459.9221205920 3 ^3B1 -459.8550007526 1 ^1B2 -459.9961716646 2 ^1B2 -459.8955639684 3 ^1B2 -459.8465243248 1 ^3B2 -460.0163732991 2 ^3B2 -459.9221205920 3 ^3B2 -459.8550007526 1 ^1A2 -459.8106396474 2 ^1A2 -459.8072331803 3 ^1A2 -459.7698553811 1 ^3A2 -459.8235060529 2 ^3A2 -459.8060734174 3 ^3A2 -459.7949384550 Total SCF energy: -460.1034257085 Total RSTAR energy: -460.3274361962 Total CCSD energy: -460.3451468988 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4920183 | 13.38850 | 107985.531 | 95.46 | | ^1A1 | 2 | 0.5134827 | 13.97258 | 112696.435 | 96.57 | | ^1A1 | 3 | 0.5563264 | 15.13841 | 122099.535 | 96.33 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4337494 | 11.80292 | 95196.996 | 98.97 | | ^3A1 | 2 | 0.4819501 | 13.11453 | 105775.825 | 99.21 | | ^3A1 | 3 | 0.5016427 | 13.65039 | 110097.839 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3292932 | 8.96052 | 72271.507 | 95.78 | | ^1B1 | 2 | 0.4286032 | 11.66289 | 94067.523 | 95.91 | | ^1B1 | 3 | 0.4784856 | 13.02026 | 105015.459 | 95.91 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3093534 | 8.41793 | 67895.224 | 98.89 | | ^3B1 | 2 | 0.4030605 | 10.96783 | 88461.556 | 98.99 | | ^3B1 | 3 | 0.4704851 | 12.80255 | 103259.542 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3292932 | 8.96052 | 72271.507 | 95.78 | | ^1B2 | 2 | 0.4286032 | 11.66289 | 94067.523 | 95.91 | | ^1B2 | 3 | 0.4784856 | 13.02026 | 105015.459 | 95.91 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3093534 | 8.41793 | 67895.224 | 98.89 | | ^3B2 | 2 | 0.4030605 | 10.96783 | 88461.556 | 98.99 | | ^3B2 | 3 | 0.4704851 | 12.80255 | 103259.542 | 98.85 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5134829 | 13.97258 | 112696.463 | 95.93 | | ^1A2 | 2 | 0.5168411 | 14.06396 | 113433.505 | 96.14 | | ^1A2 | 3 | 0.5516576 | 15.01137 | 121074.844 | 96.13 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5016407 | 13.65034 | 110097.410 | 98.99 | | ^3A2 | 2 | 0.5174236 | 14.07981 | 113561.352 | 98.80 | | ^3A2 | 3 | 0.5285557 | 14.38273 | 116004.564 | 99.11 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8531286104 2 ^1A1 -459.8316641529 3 ^1A1 -459.7888204785 1 ^3A1 -459.9113974655 2 ^3A1 -459.8631967755 3 ^3A1 -459.8435042270 1 ^1B1 -460.0158536825 2 ^1B1 -459.9165437258 3 ^1B1 -459.8666612547 1 ^3B1 -460.0357934943 2 ^3B1 -459.9420863904 3 ^3B1 -459.8746618019 1 ^1B2 -460.0158536825 2 ^1B2 -459.9165437258 3 ^1B2 -459.8666612547 1 ^3B2 -460.0357934943 2 ^3B2 -459.9420863904 3 ^3B2 -459.8746618019 1 ^1A2 -459.8316640291 2 ^1A2 -459.8283058146 3 ^1A2 -459.7934893144 1 ^3A2 -459.8435061818 2 ^3A2 -459.8277233016 3 ^3A2 -459.8165912081 Total SCF energy: -460.1034257085 Total RSTAR energy: -460.3451468988 Total CC3 energy: -460.3547476905 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4898765 | 13.33022 | 107515.468 | 94.47 | | ^1A1 | 2 | 0.5117503 | 13.92543 | 112316.201 | 95.98 | | ^1A1 | 3 | 0.5553966 | 15.11311 | 121895.459 | 95.82 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4330622 | 11.78422 | 95046.156 | 98.76 | | ^3A1 | 2 | 0.4813255 | 13.09753 | 105638.726 | 99.06 | | ^3A1 | 3 | 0.5003283 | 13.61463 | 109809.378 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3271438 | 8.90203 | 71799.756 | 94.98 | | ^1B1 | 2 | 0.4268781 | 11.61594 | 93688.908 | 95.21 | | ^1B1 | 3 | 0.4762856 | 12.96039 | 104532.611 | 95.09 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3080364 | 8.38210 | 67606.179 | 98.68 | | ^3B1 | 2 | 0.4020927 | 10.94150 | 88249.143 | 98.79 | | ^3B1 | 3 | 0.4687683 | 12.75584 | 102882.759 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3271438 | 8.90203 | 71799.756 | 94.98 | | ^1B2 | 2 | 0.4268781 | 11.61594 | 93688.908 | 95.21 | | ^1B2 | 3 | 0.4762856 | 12.96039 | 104532.611 | 95.09 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3080364 | 8.38210 | 67606.179 | 98.68 | | ^3B2 | 2 | 0.4020927 | 10.94150 | 88249.143 | 98.79 | | ^3B2 | 3 | 0.4687683 | 12.75584 | 102882.759 | 98.58 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5117502 | 13.92543 | 112316.179 | 95.20 | | ^1A2 | 2 | 0.5150999 | 14.01658 | 113051.360 | 95.38 | | ^1A2 | 3 | 0.5507026 | 14.98538 | 120865.257 | 95.60 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5003305 | 13.61468 | 109809.841 | 98.79 | | ^3A2 | 2 | 0.5160503 | 14.04244 | 113259.949 | 98.56 | | ^3A2 | 3 | 0.5282380 | 14.37409 | 115934.834 | 98.97 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8648711680 2 ^1A1 -459.8429974205 3 ^1A1 -459.7993511067 1 ^3A1 -459.9216855350 2 ^3A1 -459.8734222347 3 ^3A1 -459.8544193454 1 ^1B1 -460.0276039266 2 ^1B1 -459.9278696137 3 ^1B1 -459.8784620668 1 ^3B1 -460.0467112710 2 ^3B1 -459.9526550055 3 ^3B1 -459.8859793432 1 ^1B2 -460.0276039266 2 ^1B2 -459.9278696137 3 ^1B2 -459.8784620668 1 ^3B2 -460.0467112710 2 ^3B2 -459.9526550055 3 ^3B2 -459.8859793432 1 ^1A2 -459.8429975199 2 ^1A2 -459.8396477890 3 ^1A2 -459.8040450545 1 ^3A2 -459.8544172346 2 ^3A2 -459.8386973877 3 ^3A2 -459.8265097159 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 7156.387 1812.196 Date and time (Linux) : Wed Jan 22 19:05:01 2020 Host name : nazare074.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 59 minutes 20 seconds Total wall time used in DALTON: 30 minutes 13 seconds Date and time (Linux) : Wed Jan 22 19:05:01 2020 Host name : nazare074.cluster