************************************************************************ *************** 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 18:38:19 2020 Host name : nazare086.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 2.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.06723189 Isotope 1 1 : 0.00000000 0.00000000 -2.33276811 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 139 109 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.3327681116 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0672318884 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.580048 0.000000 1.000000 0.000000 IC 1.580048 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 319850.47 MHz ( 10.669063 cm-1) @ Nuclear repulsion energy : 7.083333333333 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 48 25 25 11 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H s 4 5 H pz 7 6 H pz 10 7 H pz 13 8 H dxx 14 9 H dyy 17 10 H dzz 19 11 H dxx 20 12 H dyy 23 13 H dzz 25 14 H fxxz 28 15 H fyyz 33 16 H fzzz 35 17 Cl s 36 18 Cl s 37 19 Cl s 38 20 Cl s 39 21 Cl s 40 22 Cl s 41 23 Cl pz 44 24 Cl pz 47 25 Cl pz 50 26 Cl pz 53 27 Cl pz 56 28 Cl dxx 57 29 Cl dyy 60 30 Cl dzz 62 31 Cl dxx 63 32 Cl dyy 66 33 Cl dzz 68 34 Cl dxx 69 35 Cl dyy 72 36 Cl dzz 74 37 Cl fxxz 77 38 Cl fyyz 82 39 Cl fzzz 84 40 Cl fxxz 87 41 Cl fyyz 92 42 Cl fzzz 94 43 Cl g500 95 44 Cl g500 98 45 Cl g500 100 46 Cl g500 105 47 Cl g500 107 48 Cl g500 109 Symmetry B1 ( 2) 49 H px 5 50 H px 8 51 H px 11 52 H dxz 16 53 H dxz 22 54 H fxxx 26 55 H fxyy 29 56 H fxzz 31 57 Cl px 42 58 Cl px 45 59 Cl px 48 60 Cl px 51 61 Cl px 54 62 Cl dxz 59 63 Cl dxz 65 64 Cl dxz 71 65 Cl fxxx 75 66 Cl fxyy 78 67 Cl fxzz 80 68 Cl fxxx 85 69 Cl fxyy 88 70 Cl fxzz 90 71 Cl g500 97 72 Cl g500 102 73 Cl g500 104 Symmetry B2 ( 3) 74 H py 6 75 H py 9 76 H py 12 77 H dyz 18 78 H dyz 24 79 H fxxy 27 80 H fyyy 32 81 H fyzz 34 82 Cl py 43 83 Cl py 46 84 Cl py 49 85 Cl py 52 86 Cl py 55 87 Cl dyz 61 88 Cl dyz 67 89 Cl dyz 73 90 Cl fxxy 76 91 Cl fyyy 81 92 Cl fyzz 83 93 Cl fxxy 86 94 Cl fyyy 91 95 Cl fyzz 93 96 Cl g500 99 97 Cl g500 106 98 Cl g500 108 Symmetry A2 ( 4) 99 H dxy 15 100 H dxy 21 101 H fxyz 30 102 Cl dxy 58 103 Cl dxy 64 104 Cl dxy 70 105 Cl fxyz 79 106 Cl fxyz 89 107 Cl g500 96 108 Cl g500 101 109 Cl g500 103 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -1.18982601 -3.02423587 -10.08776500 Time used in DERHAM is 0.13 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 2.05 seconds Total CPU time used in HERMIT: 2.40 seconds Total wall time used in HERMIT: 0.62 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884348 -10.688110 -8.072904 -2.491484 -0.694605 -0.282172 -0.222224 -0.121294 -0.019006 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 18:38:20 2020 Host name : nazare086.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 0.25 seconds @ 1 -460.017483354 1.56D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003674 @ MULPOP H 0.12; Cl -0.12; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.104545155 3.00D-01 -8.71D-02 5 2 2 0 Virial theorem: -V/T = 1.999086 @ MULPOP H 0.16; Cl -0.16; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.110657347 8.59D-02 -6.11D-03 5 2 2 0 Virial theorem: -V/T = 2.000293 @ MULPOP H 0.17; Cl -0.17; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.111347524 2.40D-02 -6.90D-04 5 2 2 0 Virial theorem: -V/T = 1.999959 @ MULPOP H 0.18; Cl -0.18; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.111447369 5.48D-03 -9.98D-05 5 2 2 0 Virial theorem: -V/T = 1.999996 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 6 -460.111452907 1.16D-03 -5.54D-06 5 2 2 0 Virial theorem: -V/T = 1.999999 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 7 -460.111453119 3.19D-04 -2.13D-07 5 2 2 0 Virial theorem: -V/T = 2.000001 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 8 -460.111453136 8.16D-05 -1.69D-08 5 2 2 0 Virial theorem: -V/T = 2.000001 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 9 -460.111453137 8.50D-06 -8.76D-10 5 2 2 0 Virial theorem: -V/T = 2.000001 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 10 -460.111453137 8.54D-07 -6.71D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.111453137054 8.54D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.84834697 -10.57377108 -8.04098672 -1.11758266 -0.62634450 0.10217838 0.24657084 0.25985844 0.40774530 0.51655982 0.70291788 0.93970195 1.06356634 1.08169336 1.47504822 1.50818809 1.53359047 1.55839706 2.16950853 2.25658345 2.33901696 2.43954967 2.63990111 3.14102468 3.84489685 2 B1 -8.03918528 -0.47685552 0.29966818 0.43528278 0.79969307 1.14044146 1.40265661 1.55689264 1.76311123 2.06986817 2.31321909 3.00055371 3.90054522 3.97505699 4.29558276 4.35196029 4.55823416 4.96054193 6.10117762 6.18070677 8.16981519 8.70406422 3 B2 -8.03918528 -0.47685552 0.29966818 0.43528278 0.79969307 1.14044146 1.40265661 1.55689264 1.76311123 2.06986817 2.31321909 3.00055371 3.90054522 3.97505699 4.29558276 4.35196029 4.55823416 4.96054193 6.10117762 6.18070677 8.16981519 8.70406422 4 A2 0.51655982 1.47504822 1.50818809 2.33901696 3.93857444 4.00788305 4.07096790 4.33769413 6.78137833 8.22546606 8.71273776 E(LUMO) : 0.10217838 au (symmetry 1) - E(HOMO) : -0.47685552 au (symmetry 3) ------------------------------------------ gap : 0.57903391 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.422 0.396 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.111453137054 @ Nuclear repulsion: 7.083333333333 @ Electronic energy: -467.194786470387 @ Final gradient norm: 0.000000854081 Date and time (Linux) : Wed Jan 22 18:38:20 2020 Host name : nazare086.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0000 0.0007 0.0025 -0.3966 0.6836 -0.3769 -0.1433 2 H :s -0.0001 -0.0002 -0.0009 0.0184 -0.0272 -0.0957 0.3067 3 H :s -0.0001 -0.0001 -0.0028 0.1303 -0.1150 0.2498 -1.7606 4 H :s -0.0000 -0.0004 -0.0007 0.1068 -0.1481 -2.3824 0.8446 5 H :pz 0.0001 0.0002 0.0003 -0.0039 0.0051 -0.0532 -0.0069 6 H :pz -0.0005 -0.0007 -0.0009 -0.0131 0.0102 0.2116 0.0833 7 H :pz -0.0001 0.0001 -0.0008 -0.0106 0.0115 -0.3005 0.1303 10 H :dzz 0.0000 0.0000 0.0001 -0.0017 0.0016 -0.0025 0.0117 11 H :dxx -0.0000 -0.0000 0.0001 -0.0016 -0.0011 -0.0439 0.1167 12 H :dyy -0.0000 -0.0000 0.0001 -0.0016 -0.0011 -0.0439 0.1167 13 H :dzz -0.0001 -0.0000 -0.0003 -0.0038 0.0018 -0.0656 0.1805 14 H :fxxz 0.0000 0.0000 0.0000 0.0002 0.0002 -0.0229 -0.0017 15 H :fyyz 0.0000 0.0000 0.0000 0.0002 0.0002 -0.0229 -0.0017 16 H :fzzz 0.0000 0.0001 0.0001 -0.0002 0.0008 -0.0247 0.0046 17 Cl :s -1.0002 0.0001 0.0000 0.0000 -0.0002 0.0003 -0.0025 18 Cl :s -0.0023 1.0040 -0.0016 0.0048 -0.0091 0.0131 -0.0395 19 Cl :s -0.0060 0.0126 0.0079 -0.9221 -0.3068 0.2761 0.0409 20 Cl :s -0.0012 -0.0095 0.0007 -0.0225 0.0312 -0.1957 0.8392 21 Cl :s 0.0037 0.0170 -0.0000 0.0432 -0.0180 -0.5790 -0.6083 22 Cl :s 0.0015 -0.0010 -0.0018 0.0428 -0.1923 3.1633 -1.7589 23 Cl :pz 0.0029 0.0047 -0.9889 -0.0084 0.0161 0.1494 0.3722 24 Cl :pz 0.0097 0.0264 0.0355 0.0857 -0.7447 0.1911 1.2861 25 Cl :pz -0.0057 -0.0173 -0.0224 0.0038 -0.0130 -0.6612 -2.1843 26 Cl :pz -0.0058 -0.0153 -0.0250 -0.0124 0.0222 0.8541 4.6404 27 Cl :pz -0.0022 -0.0061 -0.0075 -0.0177 0.0641 -1.2670 -1.8823 28 Cl :dxx 0.0006 -0.0030 -0.0011 0.0033 -0.0121 0.0062 0.0548 29 Cl :dyy 0.0006 -0.0030 -0.0011 0.0033 -0.0121 0.0062 0.0548 30 Cl :dzz 0.0006 -0.0006 0.0008 -0.0088 0.0266 -0.0235 -0.0400 31 Cl :dxx 0.0000 0.0026 0.0003 -0.0065 0.0172 -0.0445 0.0825 32 Cl :dyy 0.0000 0.0026 0.0003 -0.0065 0.0172 -0.0445 0.0825 33 Cl :dzz -0.0001 -0.0040 -0.0044 0.0017 -0.0150 0.0108 0.1513 34 Cl :dxx 0.0000 -0.0013 -0.0002 -0.0050 0.0077 -0.2808 0.3726 35 Cl :dyy 0.0000 -0.0013 -0.0002 -0.0050 0.0077 -0.2808 0.3726 36 Cl :dzz 0.0001 -0.0011 0.0003 -0.0087 0.0387 -0.1395 0.2682 37 Cl :fxxz 0.0002 0.0009 0.0015 -0.0008 0.0022 -0.0032 -0.0260 38 Cl :fyyz 0.0002 0.0009 0.0015 -0.0008 0.0022 -0.0032 -0.0260 40 Cl :fxxz 0.0001 0.0004 0.0010 -0.0009 0.0031 -0.1303 -0.5819 41 Cl :fyyz 0.0001 0.0004 0.0010 -0.0009 0.0031 -0.1303 -0.5819 42 Cl :fzzz 0.0001 0.0003 0.0009 0.0017 -0.0039 -0.1620 -0.5470 43 Cl :g500 0.0000 -0.0006 -0.0001 0.0004 -0.0020 0.0016 0.0124 44 Cl :g500 0.0000 -0.0013 -0.0002 0.0009 -0.0041 0.0032 0.0247 46 Cl :g500 0.0000 -0.0006 -0.0001 0.0004 -0.0020 0.0016 0.0124 48 Cl :g500 0.0000 0.0000 0.0004 -0.0018 0.0049 -0.0048 -0.0150 Orbital 8 9 10 11 12 13 14 1 H :s 0.1605 0.2756 0.0000 -0.5308 0.2988 -1.2042 -1.7480 2 H :s -0.0804 -0.0795 -0.0000 -0.2723 0.1509 -0.8278 -1.4180 3 H :s -0.0245 -0.6697 -0.0000 2.6181 3.7919 -7.1247 6.7778 4 H :s 0.6462 -3.6766 -0.0000 -0.3955 -0.5408 -2.4524 0.8868 5 H :pz -0.0578 -0.1660 0.0000 -0.4996 -0.0421 -0.0481 0.4692 6 H :pz 0.1963 0.5902 -0.0000 1.7678 0.2220 -0.1033 -1.9153 7 H :pz -0.4363 -1.0527 -0.0000 -1.2120 1.8929 -5.5612 2.2136 8 H :dxx -0.0027 -0.0053 0.0000 -0.0075 0.0040 -0.0164 -0.0134 9 H :dyy -0.0027 -0.0053 -0.0000 -0.0075 0.0040 -0.0164 -0.0134 10 H :dzz -0.0026 0.0058 -0.0000 -0.0151 -0.0004 0.0055 -0.0447 11 H :dxx -0.0353 -0.0216 -0.0023 -0.1204 0.0152 -0.1230 -0.4841 12 H :dyy -0.0353 -0.0216 0.0023 -0.1204 0.0152 -0.1230 -0.4841 13 H :dzz -0.0497 -0.0439 -0.0000 -0.2144 0.1697 -0.6614 -0.5068 14 H :fxxz -0.0212 -0.0655 0.0005 -0.1791 -0.0137 -0.0295 0.1743 15 H :fyyz -0.0212 -0.0655 -0.0005 -0.1791 -0.0137 -0.0295 0.1743 16 H :fzzz -0.0223 -0.0621 0.0000 -0.1971 -0.0051 -0.0565 0.1628 17 Cl :s -0.0125 0.0067 0.0000 -0.0037 0.0280 0.0135 -0.0049 18 Cl :s -0.2132 0.1124 0.0000 -0.0667 0.5331 0.2719 -0.0933 19 Cl :s -0.3753 0.0349 0.0000 -0.2330 1.9916 1.1147 -0.3188 20 Cl :s 4.1999 -2.9734 -0.0000 1.8279 -10.2523 -7.2898 2.6163 21 Cl :s -1.4210 -0.2651 0.0000 -0.9189 9.5279 10.3885 -3.6465 22 Cl :s -11.8460 13.5428 0.0000 -4.1580 14.2885 14.5405 -5.3059 23 Cl :pz 0.1625 0.6817 -0.0000 -0.2453 -0.2201 -0.1163 -0.9693 24 Cl :pz 0.9145 2.8718 -0.0000 -0.7729 -0.3626 -0.8278 -3.0393 25 Cl :pz -0.9320 -3.2192 0.0000 1.7131 2.0749 0.4991 6.0286 26 Cl :pz 1.6809 5.2342 -0.0000 -4.0135 -3.0241 -5.9286 -11.1689 27 Cl :pz -0.2323 -3.9184 0.0000 1.3971 0.7372 -2.1143 2.6842 28 Cl :dxx 0.1022 -0.0779 -0.0681 0.0924 -0.2814 -0.1360 0.0891 29 Cl :dyy 0.1022 -0.0779 0.0681 0.0924 -0.2814 -0.1360 0.0891 30 Cl :dzz 0.1557 -0.0645 0.0000 -0.0832 -0.2443 -0.1316 -0.0067 31 Cl :dxx 0.5729 -0.4171 -0.0525 0.2239 -1.3603 -1.0466 0.2842 32 Cl :dyy 0.5729 -0.4171 0.0525 0.2239 -1.3603 -1.0466 0.2842 33 Cl :dzz 0.5422 -0.3839 -0.0000 0.3853 -1.4768 -0.8595 0.5226 34 Cl :dxx 1.9478 -1.8871 -0.4868 1.0608 -3.4245 -2.6930 0.7238 35 Cl :dyy 1.9478 -1.8871 0.4868 1.0608 -3.4245 -2.6930 0.7238 36 Cl :dzz 2.2254 -1.2394 0.0000 0.1396 -4.7251 0.5114 0.6299 37 Cl :fxxz -0.0092 -0.0219 -0.0004 0.0225 0.0315 0.0003 0.0557 38 Cl :fyyz -0.0092 -0.0219 0.0004 0.0225 0.0315 0.0003 0.0557 39 Cl :fzzz -0.0090 -0.0095 -0.0000 -0.0047 0.0273 -0.0195 0.0348 40 Cl :fxxz -0.2343 -0.7068 0.0068 0.4560 0.5859 0.2433 1.5903 41 Cl :fyyz -0.2343 -0.7068 -0.0068 0.4560 0.5859 0.2433 1.5903 42 Cl :fzzz -0.2726 -0.7898 0.0000 0.4837 0.7751 -0.2266 1.5988 43 Cl :g500 0.0303 -0.0183 0.0084 0.0146 -0.0800 -0.0358 0.0302 44 Cl :g500 0.0605 -0.0366 -0.0000 0.0292 -0.1600 -0.0717 0.0604 45 Cl :g500 0.0655 -0.0486 0.0068 0.0182 -0.1372 -0.0988 0.0153 46 Cl :g500 0.0303 -0.0183 -0.0084 0.0146 -0.0800 -0.0358 0.0302 47 Cl :g500 0.0655 -0.0486 -0.0068 0.0182 -0.1372 -0.0988 0.0153 48 Cl :g500 0.0395 -0.0255 0.0000 0.0084 -0.0747 -0.0061 0.0065 Orbital 15 11 H :dxx -0.0141 12 H :dyy 0.0141 28 Cl :dxx -0.4612 29 Cl :dyy 0.4612 31 Cl :dxx 0.8056 32 Cl :dyy -0.8056 34 Cl :dxx 0.5143 35 Cl :dyy -0.5143 40 Cl :fxxz 0.0224 41 Cl :fyyz -0.0224 43 Cl :g500 -0.1497 45 Cl :g500 -0.1503 46 Cl :g500 0.1497 47 Cl :g500 0.1503 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0000 0.0063 -0.0226 -0.4257 -0.7080 -0.0708 -0.7276 2 H :px 0.0000 -0.0053 0.0804 1.5225 2.6070 0.2811 2.7578 3 H :px 0.0000 0.0245 -0.0201 -0.8961 -2.1844 -0.3394 -0.3086 4 H :dxz 0.0000 0.0010 0.0011 -0.0025 0.0139 -0.0023 -0.0182 5 H :dxz -0.0000 0.0036 0.0075 -0.0007 -0.1016 -0.0534 0.1059 6 H :fxxx 0.0000 0.0014 -0.0095 -0.1581 -0.2639 -0.0233 -0.2774 7 H :fxyy 0.0000 0.0014 -0.0095 -0.1581 -0.2639 -0.0233 -0.2774 8 H :fxzz -0.0000 0.0019 -0.0024 -0.1619 -0.2693 -0.0474 -0.2884 9 Cl :px 0.9994 -0.0079 -1.2234 0.0574 0.0456 3.2995 -0.1315 10 Cl :px -0.0050 0.9458 -4.7016 0.2580 0.2551 10.5956 -0.4760 11 Cl :px 0.0002 0.0256 5.3434 -0.2241 0.0579 -15.9854 0.4267 12 Cl :px 0.0015 -0.0236 -8.5196 0.3609 -0.3106 26.5102 -0.4272 13 Cl :px 0.0008 0.0319 3.2885 0.1716 0.5387 -4.8354 0.2128 14 Cl :dxz -0.0028 -0.0061 0.0085 0.1422 -0.0998 -0.0345 -0.7372 15 Cl :dxz 0.0078 0.0043 -0.0284 -0.0143 -0.0743 0.0686 1.2936 16 Cl :dxz -0.0001 -0.0089 -0.0267 0.5187 -1.3263 -0.1491 1.0263 17 Cl :fxxx 0.0001 -0.0007 0.0178 0.0022 0.0085 -0.0684 0.0006 18 Cl :fxyy 0.0001 -0.0007 0.0178 0.0022 0.0085 -0.0684 0.0006 19 Cl :fxzz 0.0003 0.0011 0.0132 -0.0106 -0.0127 -0.0649 -0.0093 20 Cl :fxxx 0.0001 0.0031 1.1462 -0.0472 0.0499 -3.6324 0.0221 21 Cl :fxyy 0.0001 0.0031 1.1462 -0.0472 0.0499 -3.6324 0.0221 22 Cl :fxzz -0.0000 0.0075 1.1432 -0.0348 0.1313 -3.6190 0.1924 23 Cl :g500 -0.0008 -0.0009 0.0041 0.0022 0.0188 -0.0075 -0.2461 24 Cl :g500 -0.0008 -0.0009 0.0041 0.0022 0.0188 -0.0075 -0.2461 25 Cl :g500 -0.0008 -0.0011 0.0073 0.0078 0.0073 -0.0193 -0.2358 Orbital 8 9 10 11 12 1 H :px -0.0000 -0.5189 2.1963 -0.3472 -0.3466 2 H :px 0.0000 1.9926 -8.4032 1.3437 1.4529 3 H :px -0.0000 -1.7946 1.5099 -0.3718 1.6207 4 H :dxz -0.0000 0.0192 -0.0265 0.0027 -0.1701 5 H :dxz 0.0000 -0.3154 0.1118 -0.0292 2.0255 6 H :fxxx -0.0005 -0.1952 0.8310 -0.1283 -0.1233 7 H :fxyy 0.0016 -0.1952 0.8310 -0.1283 -0.1233 8 H :fxzz -0.0000 -0.2335 0.8117 -0.1369 -0.0940 9 Cl :px -0.0000 0.2498 0.2510 0.9828 0.1688 10 Cl :px -0.0000 0.7573 1.0121 4.5790 0.5279 11 Cl :px 0.0000 -0.9299 -1.8034 -11.3622 -1.0171 12 Cl :px 0.0000 1.2895 4.0450 30.8458 1.1460 13 Cl :px 0.0000 0.0818 -0.7203 -2.6534 -0.3696 14 Cl :dxz -0.0000 0.4434 -0.2959 0.0686 0.4457 15 Cl :dxz 0.0000 -0.6622 0.4331 -0.1138 -0.6919 16 Cl :dxz -0.0000 -1.3943 0.0985 -0.1106 1.2370 17 Cl :fxxx 0.0217 0.0141 -0.0098 -0.1860 -0.0242 18 Cl :fxyy -0.0650 0.0141 -0.0098 -0.1860 -0.0242 19 Cl :fxzz -0.0000 -0.0491 -0.0663 -0.1714 0.0727 20 Cl :fxxx -0.2167 -0.3189 -0.6620 -4.1927 -0.1437 21 Cl :fxyy 0.6501 -0.3189 -0.6620 -4.1927 -0.1437 22 Cl :fxzz -0.0000 0.6909 -0.0754 -4.2124 -1.2211 23 Cl :g500 0.0009 0.1466 -0.0804 0.0215 0.1166 24 Cl :g500 -0.0026 0.1466 -0.0804 0.0215 0.1166 25 Cl :g500 -0.0000 0.1083 -0.0739 0.0152 0.1604 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0000 0.0063 -0.0226 -0.4257 -0.7080 -0.0708 -0.7276 2 H :py 0.0000 -0.0053 0.0804 1.5225 2.6070 0.2811 2.7578 3 H :py 0.0000 0.0245 -0.0201 -0.8961 -2.1844 -0.3394 -0.3086 4 H :dyz 0.0000 0.0010 0.0011 -0.0025 0.0139 -0.0023 -0.0182 5 H :dyz -0.0000 0.0036 0.0075 -0.0007 -0.1016 -0.0534 0.1059 6 H :fxxy 0.0000 0.0014 -0.0095 -0.1581 -0.2639 -0.0233 -0.2774 7 H :fyyy 0.0000 0.0014 -0.0095 -0.1581 -0.2639 -0.0233 -0.2774 8 H :fyzz -0.0000 0.0019 -0.0024 -0.1619 -0.2693 -0.0474 -0.2884 9 Cl :py 0.9994 -0.0079 -1.2234 0.0574 0.0456 3.2995 -0.1315 10 Cl :py -0.0050 0.9458 -4.7016 0.2580 0.2551 10.5956 -0.4760 11 Cl :py 0.0002 0.0256 5.3434 -0.2241 0.0579 -15.9854 0.4267 12 Cl :py 0.0015 -0.0236 -8.5196 0.3609 -0.3106 26.5102 -0.4272 13 Cl :py 0.0008 0.0319 3.2885 0.1716 0.5387 -4.8354 0.2128 14 Cl :dyz -0.0028 -0.0061 0.0085 0.1422 -0.0998 -0.0345 -0.7372 15 Cl :dyz 0.0078 0.0043 -0.0284 -0.0143 -0.0743 0.0686 1.2936 16 Cl :dyz -0.0001 -0.0089 -0.0267 0.5187 -1.3263 -0.1491 1.0263 17 Cl :fxxy 0.0001 -0.0007 0.0178 0.0022 0.0085 -0.0684 0.0006 18 Cl :fyyy 0.0001 -0.0007 0.0178 0.0022 0.0085 -0.0684 0.0006 19 Cl :fyzz 0.0003 0.0011 0.0132 -0.0106 -0.0127 -0.0649 -0.0093 20 Cl :fxxy 0.0001 0.0031 1.1462 -0.0472 0.0499 -3.6324 0.0221 21 Cl :fyyy 0.0001 0.0031 1.1462 -0.0472 0.0499 -3.6324 0.0221 22 Cl :fyzz -0.0000 0.0075 1.1432 -0.0348 0.1313 -3.6190 0.1924 23 Cl :g500 -0.0008 -0.0009 0.0041 0.0022 0.0188 -0.0075 -0.2461 24 Cl :g500 -0.0008 -0.0009 0.0041 0.0022 0.0188 -0.0075 -0.2461 25 Cl :g500 -0.0008 -0.0011 0.0073 0.0078 0.0073 -0.0193 -0.2358 Orbital 8 9 10 11 12 1 H :py -0.0000 -0.5189 2.1963 -0.3472 -0.3466 2 H :py 0.0000 1.9926 -8.4032 1.3437 1.4529 3 H :py -0.0000 -1.7946 1.5099 -0.3718 1.6207 4 H :dyz 0.0000 0.0192 -0.0265 0.0027 -0.1701 5 H :dyz 0.0000 -0.3154 0.1118 -0.0292 2.0255 6 H :fxxy 0.0016 -0.1952 0.8310 -0.1283 -0.1233 7 H :fyyy -0.0005 -0.1952 0.8310 -0.1283 -0.1233 8 H :fyzz -0.0000 -0.2335 0.8117 -0.1369 -0.0940 9 Cl :py -0.0000 0.2498 0.2510 0.9828 0.1688 10 Cl :py -0.0000 0.7573 1.0121 4.5790 0.5279 11 Cl :py 0.0000 -0.9299 -1.8034 -11.3622 -1.0171 12 Cl :py 0.0000 1.2895 4.0450 30.8458 1.1460 13 Cl :py 0.0000 0.0818 -0.7203 -2.6534 -0.3696 14 Cl :dyz -0.0000 0.4434 -0.2959 0.0686 0.4457 15 Cl :dyz 0.0000 -0.6622 0.4331 -0.1138 -0.6919 16 Cl :dyz 0.0000 -1.3943 0.0985 -0.1106 1.2370 17 Cl :fxxy -0.0650 0.0141 -0.0098 -0.1860 -0.0242 18 Cl :fyyy 0.0217 0.0141 -0.0098 -0.1860 -0.0242 19 Cl :fyzz -0.0000 -0.0491 -0.0663 -0.1714 0.0727 20 Cl :fxxy 0.6501 -0.3189 -0.6620 -4.1927 -0.1437 21 Cl :fyyy -0.2167 -0.3189 -0.6620 -4.1927 -0.1437 22 Cl :fyzz -0.0000 0.6909 -0.0754 -4.2124 -1.2211 23 Cl :g500 -0.0026 0.1466 -0.0804 0.0215 0.1166 24 Cl :g500 0.0009 0.1466 -0.0804 0.0215 0.1166 25 Cl :g500 0.0000 0.1083 -0.0739 0.0152 0.1604 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy -0.0001 0.0026 0.0325 -0.1422 -0.0000 0.0137 0.0539 2 H :dxy 0.0045 -0.0281 -0.2055 1.1787 0.0000 -0.0400 -0.3315 3 H :fxyz -0.0010 -0.0028 0.0202 -0.0031 0.0000 0.0342 0.1436 4 Cl :dxy 0.1362 -0.9225 0.0544 -0.0215 0.0000 -0.3843 0.0005 5 Cl :dxy 0.1051 1.6113 -0.0770 0.0370 -0.0000 -2.4565 0.2810 6 Cl :dxy 0.9736 1.0286 0.0058 -0.2831 0.0000 -0.6021 0.1313 7 Cl :fxyz 0.0009 0.0007 -0.0952 -0.0432 0.0000 -0.0507 -0.5390 8 Cl :fxyz -0.0135 0.0448 0.9647 0.6490 -0.0000 0.0195 0.1832 9 Cl :g500 -0.0168 -0.2994 0.0146 -0.0068 -0.2887 0.4205 -0.1407 10 Cl :g500 -0.0168 -0.2994 0.0146 -0.0068 0.2887 0.4205 -0.1407 11 Cl :g500 -0.0136 -0.3006 0.0141 0.0323 0.0000 0.4571 0.5217 Orbital 8 9 10 1 H :dxy 0.0096 0.1226 -1.2437 2 H :dxy -0.3312 0.2677 0.7644 3 H :fxyz -0.0231 1.0935 0.1958 4 Cl :dxy 0.0072 0.0138 -0.3291 5 Cl :dxy -0.0852 0.1800 1.1441 6 Cl :dxy 0.0686 -0.0142 -0.1395 7 Cl :fxyz 1.1450 0.1556 -0.0456 8 Cl :fxyz -0.7745 0.2320 0.2142 9 Cl :g500 -0.0446 0.0118 -0.1055 10 Cl :g500 -0.0446 0.0118 -0.1055 11 Cl :g500 0.3480 -0.3924 -0.1901 Total CPU time used in SIRIUS : 1.50 seconds Total wall time used in SIRIUS : 0.42 seconds Date and time (Linux) : Wed Jan 22 18:38:20 2020 Host name : nazare086.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 -104.8483 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5738 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0410 Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0392 Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0392 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 : -460.3356835176237496 Iter. 1: Coupled cluster CC2 energy : -460.3356549253811636 Iter. 2: Coupled cluster CC2 energy : -460.3362745126446498 Iter. 3: Coupled cluster CC2 energy : -460.3363454270906914 Iter. 4: Coupled cluster CC2 energy : -460.3363385407134842 Iter. 5: Coupled cluster CC2 energy : -460.3363380069095570 Iter. 6: Coupled cluster CC2 energy : -460.3363381972934576 Iter. 7: Coupled cluster CC2 energy : -460.3363381438683746 Iter. 8: Coupled cluster CC2 energy : -460.3363381430779668 CC2 energy converged to within 0.10D-07 is -460.336338143078 Final 2-norm of the CC vector function: 9.70201527D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1114531371 Total MP2 energy: -460.3356835176 Total CC2 energy: -460.3363381431 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 44 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 87 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4651324969 12.6568990824 2 0.5131589024 13.9637640550 3 0.5571731014 15.1614513348 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.871205646153328 @@ 1 2 -459.823179240640854 @@ 1 3 -459.779165041635167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8540 % Double Excitation Contribution : 3.1460 % ||T1||/||T2|| : 5.5486 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 | | 0.909936 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.037407 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.041468 | | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | 0.038278 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.036810 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.038278 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.036810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9147 Printed all single excitations greater than 0.196829 Printed all double excitations greater than 0.035474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4454 % Double Excitation Contribution : 2.5546 % ||T1||/||T2|| : 6.1762 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 | | -0.688999 | | 3 3 | 1 1 | 110 | | 0.688999 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.047631 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.047631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197429 Printed all double excitations greater than 0.031966 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3407 % Double Excitation Contribution : 2.6593 % ||T1||/||T2|| : 6.0501 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 | | -0.686048 | | 3 3 | 2 1 | 111 | | 0.686048 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | 0.011888 | | 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | 0.010446 | | 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.011062 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.015096 | | 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | -0.015491 | | 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | -0.009035 | | 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.008764 | | 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.014967 | | 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | 0.011150 | | 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | -0.006944 | | 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.015318 | | 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.012774 | | 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.009310 | | 2 1 2 1 | 2 8 1 2 | 88 51 | 3879 | -0.008081 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | -0.011888 | | 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | -0.010446 | | 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.011062 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.015096 | | 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | 0.015491 | | 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | 0.009035 | | 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.008764 | | 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | -0.014967 | | 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | -0.011150 | | 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | 0.006944 | | 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.015318 | | 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.012774 | | 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.009310 | | 3 1 3 1 | 2 8 1 2 | 111 51 | 6156 | 0.008081 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.008083 | | 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.027583 | | 2 2 2 2 | 3 1 1 1 | 89 87 | 4003 | 0.008421 | | 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.012990 | | 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | -0.011542 | | 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | -0.020671 | | 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | 0.016941 | | 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | 0.011275 | | 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | 0.017295 | | 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | -0.007394 | | 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | 0.009235 | | 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.019097 | | 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.019097 | | 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | 0.009689 | | 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | -0.009689 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.008083 | | 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.027583 | | 3 3 3 3 | 3 1 1 1 | 112 110 | 6326 | -0.008421 | | 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.012990 | | 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | 0.011542 | | 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | 0.020671 | | 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | -0.016941 | | 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | -0.011275 | | 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | -0.017295 | | 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | 0.007394 | | 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | -0.009235 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.008711 | | 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | -0.025737 | | 2 2 1 1 | 3 2 2 1 | 26 2 | 9105 | 0.006603 | | 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | 0.009945 | | 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | 0.008612 | | 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | 0.011804 | | 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.007071 | | 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.016852 | | 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.009833 | | 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | -0.009992 | | 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | 0.007141 | | 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | -0.008150 | | 1 2 2 1 | 9 2 1 2 | 55 25 | 10288 | 0.007063 | | 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.027916 | | 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.012435 | | 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | 0.009159 | | 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | 0.015846 | | 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | 0.008565 | | 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | 0.007835 | | 1 1 2 2 | 9 3 1 1 | 55 49 | 10312 | 0.006865 | | 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | 0.006602 | | 1 1 2 2 | 9 5 1 1 | 55 51 | 10314 | 0.010871 | | 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | -0.017357 | | 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | -0.017849 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.008711 | | 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | 0.025737 | | 3 3 1 1 | 3 2 2 1 | 26 2 | 14155 | -0.006603 | | 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | -0.009945 | | 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.027916 | | 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.012435 | | 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | -0.009159 | | 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | -0.015846 | | 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | -0.008612 | | 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | -0.011804 | | 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.007071 | | 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.016852 | | 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.009833 | | 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | -0.009992 | | 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | -0.007141 | | 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | -0.008150 | | 1 3 3 1 | 9 2 1 2 | 66 25 | 15998 | -0.007063 | | 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | 0.017849 | | 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | 0.008565 | | 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | 0.007835 | | 1 1 3 3 | 9 3 1 1 | 66 60 | 16033 | -0.006865 | | 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | 0.006602 | | 1 1 3 3 | 9 5 1 1 | 66 62 | 16035 | 0.010871 | | 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | 0.017357 | | 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.014761 | | 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.007840 | | 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | -0.009070 | | 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.014761 | | 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.007840 | | 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | 0.009070 | | 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | 0.012225 | | 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | 0.008729 | | 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | -0.008729 | | 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | -0.012225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197323 Printed all double excitations greater than 0.006523 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 44 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 87 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3856803548 10.4948963160 2 0.4792700094 13.0416003673 3 0.4997561672 13.5990570781 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.950657788303545 @@ 1 2 -459.857068133632538 @@ 1 3 -459.836581975836111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3185 % Double Excitation Contribution (+/-): 0.1933 % / 0.4882 % ||T1||/||T2|| : 12.0720 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 | | 0.828607 | | 1 1 | 2 2 | 45 | | 0.329671 | | 1 1 | 3 2 | 46 | | -0.275263 | | 1 1 | 4 2 | 47 | | -0.315803 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004723 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.011995 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | 0.006440 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.013656 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.012922 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.009734 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.006897 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.007437 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.007111 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (-) 1327 | 0.004128 | | 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | 0.004896 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.004355 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.004010 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | 0.003927 | | 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | -0.003473 | | 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | -0.004581 | | 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.004759 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.005031 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.004620 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.004445 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.005069 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.006831 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.006676 | | 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.004160 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.003434 | | 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | -0.008523 | | 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | 0.004206 | | 1 1 1 1 | 4 2 2 2 | 47 45 | (-) 1126 | 0.003317 | | 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | 0.004511 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.003783 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | -0.005168 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.007812 | | 1 1 1 1 | 12 4 2 2 | 55 47 | (-) 1532 | -0.003513 | | 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | -0.005459 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.009476 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.015713 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (+) 3917 | -0.003515 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.005369 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | -0.004066 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.006809 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (+) 3830 | 0.003573 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.005964 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.004507 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.005202 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.012675 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.013805 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.004947 | | 2 1 2 1 | 3 1 1 2 | 89 44 | (+) 3960 | 0.003764 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | -0.006259 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | -0.006654 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | -0.003731 | | 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.004625 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.003840 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.003697 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.005267 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.008410 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.006634 | | 2 1 2 1 | 1 8 1 2 | 87 51 | (-) 3792 | 0.003350 | | 2 1 2 1 | 2 8 1 2 | 88 51 | (+) 3879 | 0.003458 | | 2 1 2 1 | 2 12 1 2 | 88 55 | (+) 3883 | -0.003850 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.009476 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.015713 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (+) 6217 | -0.003515 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.005369 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | -0.004066 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.006809 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (+) 6107 | 0.003573 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.005964 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.004507 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.005202 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.012675 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.013805 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.004947 | | 3 1 3 1 | 3 1 1 2 | 112 44 | (+) 6260 | 0.003764 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | -0.006259 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | -0.006654 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | -0.003731 | | 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.004625 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.003840 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.003697 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.005267 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.008410 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.006634 | | 3 1 3 1 | 1 8 1 2 | 110 51 | (-) 6046 | 0.003350 | | 3 1 3 1 | 2 8 1 2 | 111 51 | (+) 6156 | 0.003458 | | 3 1 3 1 | 2 12 1 2 | 111 55 | (+) 6160 | -0.003850 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.004197 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.005842 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | 0.003417 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.003717 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.004203 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | 0.003696 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.006038 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.004203 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.005267 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.006038 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.005717 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.005717 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.004197 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.004203 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.005267 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.006038 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.005842 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | 0.003417 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.003717 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.004203 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | 0.003696 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.006038 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.005717 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.005717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.003302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3365 % Double Excitation Contribution (+/-): 0.2625 % / 0.4010 % ||T1||/||T2|| : 12.2359 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 | | 0.670010 | | 3 3 | 1 1 | 110 | | 0.670010 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.028849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.016291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1754 % Double Excitation Contribution (+/-): 0.2143 % / 0.6103 % ||T1||/||T2|| : 10.9666 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 | | 0.682080 | | 3 3 | 1 1 | 110 | | -0.682080 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.035519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018162 ******************************************************************************* -------------------------- 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 0.3020708217 8.2197651880 2 0.4294799241 11.6867432246 3 0.4770681462 12.9816846217 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.034267321375012 @@ 2 2 -459.906858218997172 @@ 2 3 -459.859269996835565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6429 % Double Excitation Contribution : 3.3571 % ||T1||/||T2|| : 5.3654 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 | | 0.916096 | | 1 2 | 2 1 | 48 | | 0.216955 | | 1 2 | 4 1 | 50 | | -0.231129 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.047891 | | 2 1 1 1 | 18 19 1 2 | 18 62 | 6118 | -0.038286 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.037486 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.053677 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.043414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196614 Printed all double excitations greater than 0.036645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7146 % Double Excitation Contribution : 3.2854 % ||T1||/||T2|| : 5.4256 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 | | 0.270441 | | 1 2 | 2 1 | 48 | | -0.634803 | | 1 2 | 3 1 | 49 | | 0.678379 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.049082 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.036742 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.042349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.196687 Printed all double excitations greater than 0.036251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7708 % Double Excitation Contribution : 3.2292 % ||T1||/||T2|| : 5.4742 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 | | 0.702059 | | 1 2 | 3 1 | 49 | | 0.677718 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.041514 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.055104 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | -0.038159 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.048570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196744 Printed all double excitations greater than 0.035940 ******************************************************************************* -------------------------- 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 0.2800811700 7.6213963258 2 0.4066665860 11.0659607157 3 0.4683333124 12.7439977031 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.056256973117740 @@ 2 2 -459.929671557125687 @@ 2 3 -459.868004830637801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0857 % Double Excitation Contribution (+/-): 0.2256 % / 0.6887 % ||T1||/||T2|| : 10.4104 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 | | 0.889828 | | 1 2 | 2 1 | 48 | | 0.285158 | | 1 2 | 4 1 | 50 | | -0.272013 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.020436 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.025649 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.019754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0950 % Double Excitation Contribution (+/-): 0.2500 % / 0.6550 % ||T1||/||T2|| : 10.4641 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 | | 0.340347 | | 1 2 | 2 1 | 48 | | -0.576582 | | 1 2 | 3 1 | 49 | | 0.710578 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004265 | | 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | 0.005328 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.011756 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.011615 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.008598 | | 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | 0.004601 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | -0.009400 | | 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.006365 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.005960 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.007983 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.012928 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | -0.005775 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | 0.007343 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.004874 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.006733 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | 0.009872 | | 2 1 1 1 | 16 21 2 2 | 39 64 | (-) 6339 | 0.004398 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.007578 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.004596 | | 2 1 1 1 | 21 21 2 2 | 44 64 | (-) 6344 | 0.003995 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.013514 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | -0.005621 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | 0.007332 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.007441 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.015352 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.009074 | | 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.008779 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.006625 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | 0.006479 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.005344 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.009513 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006383 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.011849 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.004148 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.004758 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.007347 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004783 | | 2 1 1 1 | 19 26 1 2 | 19 69 | (-) 6819 | 0.004537 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005555 | | 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | 0.004314 | | 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | 0.005050 | | 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | 0.004023 | | 2 1 1 1 | 16 30 1 2 | 16 73 | (-) 7216 | 0.004389 | | 2 1 1 1 | 16 30 2 2 | 39 73 | (+) 7239 | -0.004429 | | 2 1 1 1 | 16 30 2 2 | 39 73 | (-) 7239 | 0.005476 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | 0.004061 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005008 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | -0.004451 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.007693 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | 0.005332 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | 0.009292 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | -0.005923 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004017 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.004978 | | 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | 0.004724 | | 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | -0.003953 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.016243 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.006311 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.007547 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.013087 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.015724 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.005781 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.006486 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.006776 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.006734 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.010665 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.011141 | | 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | 0.004469 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.011721 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.010575 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.005309 | | 1 1 2 1 | 9 20 1 2 | 55 63 | (-) 6255 | 0.005355 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.015916 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | -0.006079 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.012508 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.004461 | | 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | 0.005470 | | 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | 0.006309 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.005641 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.004657 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | -0.005940 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | 0.008110 | | 1 1 2 1 | 23 22 1 2 | 69 65 | (+) 6469 | -0.003873 | | 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.005345 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | 0.004987 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | -0.006436 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004108 | | 1 1 2 1 | 19 26 1 2 | 65 69 | (+) 6865 | 0.004273 | | 1 1 2 1 | 21 26 1 2 | 67 69 | (+) 6867 | 0.004091 | | 1 1 2 1 | 27 29 1 2 | 73 72 | (+) 7173 | -0.006002 | | 1 1 2 1 | 27 29 1 2 | 73 72 | (-) 7173 | 0.004977 | | 1 1 2 1 | 28 29 1 2 | 74 72 | (+) 7174 | 0.005420 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.004933 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | 0.005702 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.013329 | | 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | 0.006521 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.006163 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.007347 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.006059 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | -0.006479 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.005344 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.009513 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006383 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.011849 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.004933 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.005702 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.004758 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.006720 | | 4 3 1 1 | 5 11 2 2 | 16 34 | (-) 15460 | 0.003950 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.007434 | | 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | 0.005262 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.004148 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.004596 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | 0.006377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199093 Printed all double excitations greater than 0.003805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0032 % Double Excitation Contribution (+/-): 0.2728 % / 0.7240 % ||T1||/||T2|| : 9.9659 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 | | 0.734865 | | 1 2 | 3 1 | 49 | | 0.649600 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.021303 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.026405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199001 Printed all double excitations greater than 0.019968 ******************************************************************************* -------------------------- 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 0.3020708217 8.2197651880 2 0.4294799241 11.6867432246 3 0.4770681462 12.9816846217 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.034267321375012 @@ 3 2 -459.906858218997172 @@ 3 3 -459.859269996835565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6429 % Double Excitation Contribution : 3.3571 % ||T1||/||T2|| : 5.3654 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 | | 0.916096 | | 1 3 | 2 1 | 59 | | 0.216955 | | 1 3 | 4 1 | 61 | | -0.231129 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.043414 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.053677 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.047891 | | 1 1 3 1 | 13 33 1 2 | 70 76 | 7570 | -0.038286 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.037486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196614 Printed all double excitations greater than 0.036645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7146 % Double Excitation Contribution : 3.2854 % ||T1||/||T2|| : 5.4256 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 | | 0.270441 | | 1 3 | 2 1 | 59 | | -0.634803 | | 1 3 | 3 1 | 60 | | 0.678379 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.036742 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.042349 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.049082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.196687 Printed all double excitations greater than 0.036251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7708 % Double Excitation Contribution : 3.2292 % ||T1||/||T2|| : 5.4742 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 | | 0.702059 | | 1 3 | 3 1 | 60 | | 0.677718 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.041514 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.048570 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | -0.038159 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.055104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196744 Printed all double excitations greater than 0.035940 ******************************************************************************* -------------------------- 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 0.2800811700 7.6213963258 2 0.4066665860 11.0659607157 3 0.4683333124 12.7439977031 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.056256973117740 @@ 3 2 -459.929671557125687 @@ 3 3 -459.868004830637801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0857 % Double Excitation Contribution (+/-): 0.2256 % / 0.6887 % ||T1||/||T2|| : 10.4104 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 | | 0.889828 | | 1 3 | 2 1 | 59 | | 0.285158 | | 1 3 | 4 1 | 61 | | -0.272013 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.019754 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.025649 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.020436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0950 % Double Excitation Contribution (+/-): 0.2500 % / 0.6550 % ||T1||/||T2|| : 10.4641 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 | | 0.340347 | | 1 3 | 2 1 | 59 | | -0.576582 | | 1 3 | 3 1 | 60 | | 0.710578 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004265 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.004758 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.004933 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.005702 | | 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | 0.004724 | | 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | -0.003953 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.015724 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.006486 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.006734 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.016243 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.006311 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.007547 | | 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | 0.004469 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.011721 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.010575 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.005309 | | 3 1 1 1 | 7 35 1 2 | 7 78 | (-) 7707 | 0.005355 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.012928 | | 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | 0.007343 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.006733 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.015916 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | -0.006079 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.012508 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.004461 | | 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | 0.005470 | | 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | 0.006309 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.005641 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.004657 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | 0.007332 | | 3 1 1 1 | 21 37 1 2 | 21 80 | (+) 7921 | -0.003873 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | 0.004987 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | -0.006436 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004108 | | 3 1 1 1 | 17 41 1 2 | 17 84 | (+) 8317 | 0.004273 | | 3 1 1 1 | 19 41 1 2 | 19 84 | (+) 8319 | 0.004091 | | 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | 0.005328 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | -0.009400 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | -0.006479 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.005344 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.009513 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006383 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.011849 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.004148 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | 0.004061 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005008 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | -0.004451 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.007693 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | 0.005332 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | 0.009292 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | -0.005923 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004017 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.004978 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | -0.006479 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.005344 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.009513 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006383 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.011849 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.006059 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.011756 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.011615 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.008598 | | 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | 0.004601 | | 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | -0.006365 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.005960 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.010665 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.011141 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.013329 | | 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | 0.006521 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.006163 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | 0.009872 | | 1 1 3 1 | 34 35 1 2 | 91 78 | (-) 7791 | 0.004398 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.007578 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.004596 | | 1 1 3 1 | 39 35 1 2 | 96 78 | (-) 7796 | 0.003995 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.015352 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | 0.008110 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.013514 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | -0.005621 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.009074 | | 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.008779 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.006625 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.004758 | | 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.005345 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004783 | | 1 1 3 1 | 37 40 1 2 | 94 83 | (-) 8294 | 0.004537 | | 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | 0.004314 | | 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | 0.005050 | | 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | 0.004023 | | 3 2 1 2 | 2 1 2 1 | 25 87 | (+) 8625 | -0.006002 | | 3 2 1 2 | 2 1 2 1 | 25 87 | (-) 8625 | 0.004977 | | 3 2 1 2 | 3 1 2 1 | 26 87 | (+) 8626 | 0.005420 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.004933 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | -0.005702 | | 1 2 3 2 | 11 1 1 1 | 68 87 | (-) 8668 | 0.005476 | | 1 2 3 2 | 34 1 1 1 | 91 87 | (-) 8691 | 0.004389 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.004148 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.004596 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.007347 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.006776 | | 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.004874 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | 0.005940 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | 0.006377 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.006720 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.005781 | | 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | 0.005775 | | 3 1 2 2 | 9 23 1 1 | 31 69 | (+) 17855 | 0.004429 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.013087 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.007983 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.007441 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (-) 17749 | 0.003950 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.007347 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.007434 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005555 | | 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | 0.005262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199093 Printed all double excitations greater than 0.003805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0032 % Double Excitation Contribution (+/-): 0.2728 % / 0.7240 % ||T1||/||T2|| : 9.9659 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 | | 0.734865 | | 1 3 | 3 1 | 60 | | 0.649600 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.021303 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.026405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199001 Printed all double excitations greater than 0.019968 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5131589007 13.9637640083 2 0.5162774104 14.0486229720 3 0.5539524867 15.0738139490 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.823179242354570 @@ 4 2 -459.820060732727825 @@ 4 3 -459.782385656403676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9402 % Double Excitation Contribution : 3.0598 % ||T1||/||T2|| : 5.6287 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 | | 0.687218 | | 3 2 | 1 1 | 23 | | 0.687204 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.044419 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.050594 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.044419 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.050595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196916 Printed all double excitations greater than 0.034984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0958 % Double Excitation Contribution : 2.9042 % ||T1||/||T2|| : 5.7821 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 | | 0.683766 | | 3 2 | 1 1 | 23 | | -0.683763 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.041799 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.041799 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.041799 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.041799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197074 Printed all double excitations greater than 0.034084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3009 % Double Excitation Contribution : 2.6991 % ||T1||/||T2|| : 6.0041 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 | | -0.681195 | | 3 2 | 2 1 | 24 | | 0.681186 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007995 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | -0.007995 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010394 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.009118 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010395 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.009118 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.008375 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.011846 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.006848 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.027893 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.009852 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.012445 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.007168 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.009171 | | 4 2 2 1 | 9 2 1 2 | 55 25 | 2455 | -0.006951 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.015693 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.027893 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.012445 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.009171 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.015693 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.027893 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.009171 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.012445 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.015693 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.008374 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.011846 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.007167 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.006848 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.027893 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.009170 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.009853 | | 3 1 1 2 | 2 20 2 1 | 25 66 | 6525 | 0.006951 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.012445 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.015693 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.009115 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | 0.007787 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.006740 | | 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.010780 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.009116 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | 0.007787 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.009116 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | 0.007787 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | 0.006741 | | 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.010780 | | 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | 0.007307 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | 0.006740 | | 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.010780 | | 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | -0.007307 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.007307 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.007307 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.009116 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | -0.007787 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.006741 | | 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.010780 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.014650 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.007796 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.008538 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.014408 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.014551 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.008147 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.018342 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.009806 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.011631 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.015023 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.008814 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.010799 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.012392 | | 4 1 1 1 | 3 6 2 2 | 14 49 | 13278 | -0.007096 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.014118 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | -0.008871 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.009346 | | 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.007539 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.006708 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.012150 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.006954 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.014651 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.007795 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.008991 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.011606 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.014774 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.009175 | | 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | 0.007886 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.008991 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.012150 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.008991 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.008538 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | -0.010296 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.010784 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.014650 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.007795 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.027467 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.009806 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.008267 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.013589 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.012150 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.009275 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.007805 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.012150 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.010350 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.011606 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | 0.010296 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.009176 | | 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | -0.007886 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.008991 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.010350 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.008537 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.010784 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.014651 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.007795 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.018342 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.009806 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.011631 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.012150 | | 3 2 2 2 | 13 7 1 1 | 35 93 | 16291 | 0.007096 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.014118 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.009347 | | 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.007539 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.006708 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.012150 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.008536 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.014409 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.014550 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.014773 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.027468 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.009806 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.008267 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.013590 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.012150 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.008147 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.015022 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.008814 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.010799 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.012393 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.009276 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | 0.008871 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.007805 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.012150 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.006954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.197282 Printed all double excitations greater than 0.006572 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4997557529 13.5990458029 2 0.5174867177 14.0815298989 3 0.5299533369 14.4207638630 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.836582390191211 @@ 4 2 -459.818851425378000 @@ 4 3 -459.806384806206381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1754 % Double Excitation Contribution (+/-): 0.2143 % / 0.6103 % ||T1||/||T2|| : 10.9665 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 | | 0.682080 | | 3 2 | 1 1 | 23 | | 0.682078 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.019271 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.019271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0481 % Double Excitation Contribution (+/-): 0.2250 % / 0.7270 % ||T1||/||T2|| : 10.2004 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 | | -0.691523 | | 3 2 | 1 1 | 23 | | 0.691530 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.024296 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3033 % Double Excitation Contribution (+/-): 0.1718 % / 0.5249 % ||T1||/||T2|| : 11.9385 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 | | 0.676162 | | 3 2 | 2 1 | 24 | | 0.676152 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003808 | | 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.003504 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003808 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005056 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.004409 | | 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.003504 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005056 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.004409 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.003975 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.008091 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.004788 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.003765 | | 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | -0.004579 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005514 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.012921 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.006015 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.004027 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.007104 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005514 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.012921 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.004027 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.006016 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.007104 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.003975 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.008091 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.003765 | | 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | 0.004579 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.004788 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.004796 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | -0.004618 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | 0.004956 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.003920 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.003427 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | 0.004480 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | 0.004956 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.004516 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.003920 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.003428 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.003459 | | 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | 0.005306 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.003596 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.003459 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | -0.005914 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | 0.005306 | | 4 1 2 2 | 2 22 1 1 | 48 68 | (+) 6748 | -0.004037 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.003596 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | -0.003418 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | 0.003418 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | -0.004618 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.004796 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | 0.004279 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.008066 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.006599 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.004178 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.006530 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.006893 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.008845 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | -0.003995 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.003965 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | -0.004105 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.005617 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | 0.004051 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.006930 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.004102 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004314 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.004935 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.003631 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.005730 | | 4 1 1 1 | 3 6 2 2 | 14 49 | (-) 13278 | 0.003546 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.005328 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.004043 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004448 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.004477 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.003420 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.006955 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.005527 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007190 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.006905 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | -0.003853 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004470 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (+) 13087 | 0.003901 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.003819 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.004406 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.005981 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.004755 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.004978 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.005130 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006235 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.007188 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.003846 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.013167 | | 2 1 3 1 | 19 3 1 2 | 64 46 | (-) 13124 | -0.003839 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.006112 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.004247 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | -0.004171 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.003764 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.005527 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.004978 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | -0.003853 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004471 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (+) 16123 | 0.003901 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.003819 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.004406 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.003765 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | 0.004280 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.005130 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006236 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.007188 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.003846 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.006955 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.008845 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | -0.003995 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.005618 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.005981 | | 3 2 2 2 | 13 7 1 1 | 35 93 | (-) 16291 | 0.003546 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.003965 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.005328 | | 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | 0.004105 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.004477 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.004756 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.008066 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.006599 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.004178 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.006530 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.006893 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007190 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.006905 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.013167 | | 2 2 3 2 | 18 5 1 1 | 63 91 | (-) 16183 | -0.003839 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.006112 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.004247 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | 0.004051 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.006930 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.004102 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004314 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.004935 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.003631 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.005730 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | -0.004172 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.004043 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004448 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.003420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.199302 Printed all double excitations greater than 0.003339 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 : -460.3363381430779668 Iter. 1: Coupled cluster CCSD energy : -460.3495928958782883 Iter. 2: Coupled cluster CCSD energy : -460.3541520329537207 Iter. 3: Coupled cluster CCSD energy : -460.3541941217437170 Iter. 4: Coupled cluster CCSD energy : -460.3541868210976986 Iter. 5: Coupled cluster CCSD energy : -460.3541889589205311 Iter. 6: Coupled cluster CCSD energy : -460.3541884898600642 Iter. 7: Coupled cluster CCSD energy : -460.3541888262154202 Iter. 8: Coupled cluster CCSD energy : -460.3541888478211490 Iter. 9: Coupled cluster CCSD energy : -460.3541888238973456 Iter. 10: Coupled cluster CCSD energy : -460.3541888132041322 Iter. 11: Coupled cluster CCSD energy : -460.3541888117941312 CCSD energy converged to within 0.10D-07 is -460.354188811794 Final 2-norm of the CC vector function: 7.00064782D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1114531371 Total RSTAR energy: -460.3363381431 Total CCSD energy: -460.3541888118 +--------------------------------------------+ ! 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 0.4616607775 12.5624287916 2 0.5097918134 13.8721409022 3 0.5523781635 15.0309744374 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.892528034278939 @@ 1 2 -459.844396998367984 @@ 1 3 -459.801810648249727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5088 % Double Excitation Contribution : 4.4912 % ||T1||/||T2|| : 4.6115 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 | | 0.898152 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.044278 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.052353 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.044641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9019 Printed all single excitations greater than 0.195457 Printed all double excitations greater than 0.042385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4567 % Double Excitation Contribution : 3.5433 % ||T1||/||T2|| : 5.2175 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 | | -0.684336 | | 3 3 | 1 1 | 110 | | 0.684336 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.053392 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.053392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196425 Printed all double excitations greater than 0.037648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1702 % Double Excitation Contribution : 3.8298 % ||T1||/||T2|| : 5.0111 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 | | -0.680795 | | 3 3 | 2 1 | 111 | | 0.680795 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | 0.015442 | | 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | 0.013163 | | 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.014120 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.016538 | | 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | -0.016356 | | 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | -0.010153 | | 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.009085 | | 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.014873 | | 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | 0.010897 | | 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.016969 | | 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.014045 | | 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | 0.007969 | | 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.009792 | | 2 1 2 1 | 2 8 1 2 | 88 51 | 3879 | -0.010349 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | -0.015442 | | 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | -0.013163 | | 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.014120 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.016538 | | 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | 0.016356 | | 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | 0.010153 | | 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.009085 | | 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | -0.014873 | | 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | -0.010897 | | 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.016969 | | 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.014045 | | 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | -0.007969 | | 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.009792 | | 3 1 3 1 | 2 8 1 2 | 111 51 | 6156 | 0.010349 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.009778 | | 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.033206 | | 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.013312 | | 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | -0.011086 | | 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | -0.022027 | | 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | 0.019851 | | 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | 0.013743 | | 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | 0.021117 | | 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | -0.008636 | | 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | 0.009941 | | 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.020698 | | 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.020698 | | 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | 0.009920 | | 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | -0.009920 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.009778 | | 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.033206 | | 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.013312 | | 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | 0.011086 | | 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | 0.022027 | | 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | -0.019851 | | 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | -0.013743 | | 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | -0.021117 | | 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | 0.008636 | | 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | -0.009941 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.009024 | | 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | -0.031468 | | 2 2 1 1 | 3 2 2 1 | 26 2 | 9105 | 0.009323 | | 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | 0.013035 | | 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | 0.008951 | | 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | -0.007839 | | 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | 0.009535 | | 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | 0.012511 | | 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | 0.014847 | | 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.010568 | | 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.018911 | | 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.012815 | | 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | -0.012773 | | 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | -0.009214 | | 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.032712 | | 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.016387 | | 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | 0.010835 | | 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | 0.019162 | | 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | 0.011758 | | 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | 0.013565 | | 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | 0.010096 | | 1 1 2 2 | 5 4 1 1 | 51 50 | 10103 | -0.009537 | | 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | 0.009047 | | 1 1 2 2 | 9 5 1 1 | 55 51 | 10314 | 0.011764 | | 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | -0.021111 | | 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | -0.021170 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.009024 | | 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | 0.031468 | | 3 3 1 1 | 3 2 2 1 | 26 2 | 14155 | -0.009323 | | 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | -0.013035 | | 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | -0.008951 | | 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | 0.007839 | | 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | -0.009535 | | 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.032712 | | 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.016387 | | 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | -0.010835 | | 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | -0.019162 | | 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | -0.012511 | | 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | -0.014847 | | 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.010568 | | 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.018911 | | 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.012815 | | 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | -0.012773 | | 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | -0.009214 | | 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | 0.021170 | | 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | -0.011758 | | 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | 0.013565 | | 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | 0.010096 | | 1 1 3 3 | 5 4 1 1 | 62 61 | 15780 | -0.009537 | | 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | 0.009047 | | 1 1 3 3 | 9 5 1 1 | 66 62 | 16035 | 0.011764 | | 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | 0.021111 | | 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.020989 | | 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.012073 | | 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | -0.008338 | | 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | -0.012795 | | 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.020989 | | 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.012073 | | 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | 0.008338 | | 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | 0.012795 | | 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | 0.016684 | | 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.008826 | | 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.008826 | | 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | 0.012108 | | 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | -0.012108 | | 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | -0.016684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196133 Printed all double excitations greater than 0.007828 -------------------------- 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 0.3822558211 10.4017100138 2 0.4775623646 12.9951329870 3 0.4973254530 13.5329139781 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.971932990716596 @@ 1 2 -459.876626447207570 @@ 1 3 -459.856863358827241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0610 % Double Excitation Contribution (+/-): 0.1996 % / 0.7394 % ||T1||/||T2|| : 10.2713 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 | | 0.825022 | | 1 1 | 2 2 | 45 | | 0.331671 | | 1 1 | 3 2 | 46 | | -0.277092 | | 1 1 | 4 2 | 47 | | -0.318932 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004770 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.013182 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | 0.005765 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.015846 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.015712 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.009036 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.009116 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.009196 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.004354 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.006919 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (-) 1327 | 0.004784 | | 1 1 1 1 | 12 1 2 1 | 55 1 | (-) 1486 | 0.004555 | | 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | 0.006540 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.006300 | | 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004418 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.004790 | | 1 1 1 1 | 2 3 2 1 | 45 3 | (-) 993 | -0.003885 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | 0.005645 | | 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | -0.004321 | | 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | -0.005180 | | 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.006628 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.007410 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.005576 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.004904 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.005592 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.008025 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.006398 | | 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.006275 | | 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | -0.010108 | | 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | 0.005526 | | 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | 0.005909 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.004632 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | -0.006182 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.009617 | | 1 1 1 1 | 12 4 2 2 | 55 47 | (-) 1532 | -0.004263 | | 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | -0.006417 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.008482 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.017074 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.006821 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | -0.004447 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.008673 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.007496 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.005536 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.006663 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.013329 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.014740 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.008034 | | 2 1 2 1 | 3 1 1 2 | 89 44 | (+) 3960 | 0.003947 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | -0.006210 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | -0.006963 | | 2 1 2 1 | 7 1 1 2 | 93 44 | (-) 4322 | 0.004203 | | 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.004693 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.005396 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.005658 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.008434 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.006891 | | 2 1 2 1 | 2 12 1 2 | 88 55 | (+) 3883 | -0.004017 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.008482 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.017074 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.006821 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | -0.004447 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.008673 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.007496 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.005536 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.006663 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.013329 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.014740 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.008034 | | 3 1 3 1 | 3 1 1 2 | 112 44 | (+) 6260 | 0.003947 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | -0.006210 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | -0.006963 | | 3 1 3 1 | 7 1 1 2 | 116 44 | (-) 6714 | 0.004203 | | 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.004693 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.005396 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.005658 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.008434 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.006891 | | 3 1 3 1 | 2 12 1 2 | 111 55 | (+) 6160 | -0.004017 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.004745 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.008193 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | 0.005386 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.005219 | | 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.004193 | | 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | -0.004016 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.004634 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | 0.006048 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.006837 | | 1 2 2 1 | 1 7 1 2 | 47 30 | (-) 9889 | -0.004526 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.004634 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.005658 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.006837 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.008232 | | 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.004582 | | 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | -0.005063 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.008232 | | 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005063 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.004745 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.004634 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.005658 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.006837 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.008193 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | 0.005386 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.005219 | | 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.004193 | | 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | -0.004016 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.004634 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | 0.006048 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.006837 | | 1 3 3 1 | 1 7 1 2 | 58 30 | (-) 15511 | -0.004526 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.008232 | | 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005063 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.008232 | | 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.004582 | | 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | 0.005063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.003876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1596 % Double Excitation Contribution (+/-): 0.2934 % / 0.5470 % ||T1||/||T2|| : 10.8625 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 | | 0.662879 | | 3 3 | 1 1 | 110 | | 0.662879 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.030807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018334 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9623 % Double Excitation Contribution (+/-): 0.2003 % / 0.8374 % ||T1||/||T2|| : 9.7657 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 | | 0.678453 | | 3 3 | 1 1 | 110 | | -0.678453 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.038458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020373 ******************************************************************************* -------------------------- 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 0.2991340408 8.1398513137 2 0.4266462257 11.6096343704 3 0.4749006689 12.9227045634 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.055054771021275 @@ 2 2 -459.927542586053733 @@ 2 3 -459.879288142878920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2745 % Double Excitation Contribution : 4.7255 % ||T1||/||T2|| : 4.4902 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 | | 0.902431 | | 1 2 | 2 1 | 48 | | 0.229499 | | 1 2 | 4 1 | 50 | | -0.237709 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.058362 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.046535 | | 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | -0.045209 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.056492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195217 Printed all double excitations greater than 0.043477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6415 % Double Excitation Contribution : 4.3585 % ||T1||/||T2|| : 4.6844 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 | | 0.286756 | | 1 2 | 2 1 | 48 | | -0.609385 | | 1 2 | 3 1 | 49 | | 0.686922 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.057993 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.043997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195593 Printed all double excitations greater than 0.041754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8561 % Double Excitation Contribution : 4.1439 % ||T1||/||T2|| : 4.8096 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 | | 0.711563 | | 1 2 | 3 1 | 49 | | 0.658973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.041780 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.059577 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.053022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195812 Printed all double excitations greater than 0.040713 ******************************************************************************* -------------------------- 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 0.2779647712 7.5638061850 2 0.4046211603 11.0103018515 3 0.4666156377 12.6972573965 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.076224040628290 @@ 2 2 -459.949567651527502 @@ 2 3 -459.887573174068336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8142 % Double Excitation Contribution (+/-): 0.2015 % / 0.9843 % ||T1||/||T2|| : 9.1284 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 | | 0.882808 | | 1 2 | 2 1 | 48 | | 0.293410 | | 1 2 | 4 1 | 50 | | -0.277264 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.024970 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.027873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8974 % Double Excitation Contribution (+/-): 0.2294 % / 0.8732 % ||T1||/||T2|| : 9.4707 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 | | 0.347938 | | 1 2 | 2 1 | 48 | | -0.559981 | | 1 2 | 3 1 | 49 | | 0.718962 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004459 | | 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | 0.006009 | | 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | -0.004244 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.009515 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.012081 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.007971 | | 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | 0.004746 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | -0.011857 | | 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.006243 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.007859 | | 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | 0.004695 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.006112 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.012359 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | -0.005289 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | 0.006852 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.006823 | | 2 1 1 1 | 19 21 1 2 | 19 64 | (-) 6319 | 0.004212 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | 0.012618 | | 2 1 1 1 | 16 21 2 2 | 39 64 | (-) 6339 | 0.004258 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.010007 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.006713 | | 2 1 1 1 | 21 21 2 2 | 44 64 | (-) 6344 | 0.004857 | | 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | -0.004501 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.016349 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | -0.007150 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | 0.008510 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | 0.005261 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | 0.004757 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006774 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.017321 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.008369 | | 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.007632 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.007258 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | 0.006798 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.005181 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.010936 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006203 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.014018 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.005654 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.005934 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.008324 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004824 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005300 | | 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | 0.004446 | | 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | 0.004517 | | 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | 0.005568 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.004353 | | 2 1 1 1 | 16 30 1 2 | 16 73 | (-) 7216 | 0.004532 | | 2 1 1 1 | 16 30 2 2 | 39 73 | (+) 7239 | -0.004435 | | 2 1 1 1 | 16 30 2 2 | 39 73 | (-) 7239 | 0.005599 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | 0.005365 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.004952 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.008947 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | 0.004976 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | 0.010802 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | -0.007069 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.005177 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.006487 | | 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | 0.005387 | | 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | -0.004263 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.016238 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.005286 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.008405 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.012340 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.015842 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.004718 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.006095 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.006566 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.007184 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.008660 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.013166 | | 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | 0.006100 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.011808 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.012929 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.005508 | | 1 1 2 1 | 9 20 1 2 | 55 63 | (-) 6255 | 0.007484 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.015265 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | -0.007866 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.011114 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.005053 | | 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | 0.004904 | | 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | 0.007447 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008029 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.004968 | | 1 1 2 1 | 41 21 1 2 | 87 64 | (-) 6387 | -0.004857 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | -0.005384 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | 0.009069 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | -0.005261 | | 1 1 2 1 | 23 22 1 2 | 69 65 | (-) 6469 | 0.004288 | | 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.005918 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | 0.004347 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | -0.007038 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004528 | | 1 1 2 1 | 26 29 1 2 | 72 72 | (-) 7172 | 0.004493 | | 1 1 2 1 | 27 29 1 2 | 73 72 | (+) 7173 | -0.005864 | | 1 1 2 1 | 27 29 1 2 | 73 72 | (-) 7173 | 0.005276 | | 1 1 2 1 | 28 29 1 2 | 74 72 | (+) 7174 | 0.005483 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.006475 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | 0.007818 | | 1 1 2 1 | 22 33 1 2 | 68 76 | (-) 7568 | -0.004754 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.014095 | | 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | 0.006098 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.006646 | | 4 1 3 1 | 7 20 1 2 | 96 63 | (-) 6296 | -0.004212 | | 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | 0.004727 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.008324 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.007065 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | 0.004255 | | 2 3 1 3 | 15 10 2 1 | 38 119 | (-) 11838 | 0.004237 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | -0.006798 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.005181 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.010936 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006203 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.014018 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.006475 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.007818 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.005934 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.007455 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.008602 | | 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | 0.005598 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | -0.004225 | | 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | 0.004501 | | 3 3 2 1 | 17 18 1 2 | 39 41 | (-) 15959 | -0.004212 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | 0.005261 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.005654 | | 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | 0.004695 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.006713 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | 0.007145 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | -0.004736 | | 3 1 2 3 | 5 18 1 1 | 27 75 | (-) 18259 | -0.004212 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | 0.005261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.004200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8119 % Double Excitation Contribution (+/-): 0.2458 % / 0.9423 % ||T1||/||T2|| : 9.1197 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 | | 0.743066 | | 1 2 | 3 1 | 49 | | 0.636740 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.028593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021800 ******************************************************************************* -------------------------- 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 0.2991340408 8.1398513137 2 0.4266462257 11.6096343704 3 0.4749006689 12.9227045634 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.055054771021332 @@ 3 2 -459.927542586053789 @@ 3 3 -459.879288142878920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2745 % Double Excitation Contribution : 4.7255 % ||T1||/||T2|| : 4.4902 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 | | 0.902431 | | 1 3 | 2 1 | 59 | | 0.229499 | | 1 3 | 4 1 | 61 | | -0.237709 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | -0.045209 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.056492 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.058362 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.046535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195217 Printed all double excitations greater than 0.043477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6415 % Double Excitation Contribution : 4.3585 % ||T1||/||T2|| : 4.6844 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 | | 0.286756 | | 1 3 | 2 1 | 59 | | -0.609385 | | 1 3 | 3 1 | 60 | | 0.686922 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.043997 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.057993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195593 Printed all double excitations greater than 0.041754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8561 % Double Excitation Contribution : 4.1439 % ||T1||/||T2|| : 4.8096 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 | | 0.711563 | | 1 3 | 3 1 | 60 | | 0.658973 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.041780 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.053022 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.059577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195812 Printed all double excitations greater than 0.040713 ******************************************************************************* -------------------------- 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 0.2779647712 7.5638061850 2 0.4046211603 11.0103018515 3 0.4666156377 12.6972573965 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.076224040628347 @@ 3 2 -459.949567651527559 @@ 3 3 -459.887573174068393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8142 % Double Excitation Contribution (+/-): 0.2015 % / 0.9843 % ||T1||/||T2|| : 9.1284 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 | | 0.882808 | | 1 3 | 2 1 | 59 | | 0.293410 | | 1 3 | 4 1 | 61 | | -0.277264 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.027873 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.024970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8974 % Double Excitation Contribution (+/-): 0.2294 % / 0.8732 % ||T1||/||T2|| : 9.4707 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 | | 0.347938 | | 1 3 | 2 1 | 59 | | -0.559981 | | 1 3 | 3 1 | 60 | | 0.718962 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004459 | | 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | -0.004244 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.005934 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.006475 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.007818 | | 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | 0.005387 | | 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | -0.004263 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.015842 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.006095 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.007184 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.016238 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.005286 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.008405 | | 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | 0.006100 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.011808 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.012929 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.005508 | | 3 1 1 1 | 7 35 1 2 | 7 78 | (-) 7707 | 0.007484 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.012359 | | 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | 0.006852 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.006823 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.015265 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | -0.007866 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.011114 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.005053 | | 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | 0.004904 | | 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | 0.007447 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008029 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.004968 | | 3 1 1 1 | 16 36 2 2 | 39 79 | (-) 7839 | -0.004857 | | 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | 0.004727 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | 0.008510 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | 0.005261 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | 0.004757 | | 3 1 1 1 | 21 37 1 2 | 21 80 | (-) 7921 | 0.004288 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | 0.004347 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | -0.007038 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004528 | | 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | 0.006009 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | -0.011857 | | 4 1 2 1 | 2 35 1 2 | 48 78 | (-) 7748 | 0.004212 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | -0.006798 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.005181 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.010936 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006203 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.014018 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.005654 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | 0.005365 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.004952 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.008947 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | 0.004976 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | 0.010802 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | -0.007069 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.005177 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.006487 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | -0.006798 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.005181 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.010936 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006203 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.014018 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.007065 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | 0.004255 | | 1 1 3 1 | 28 19 1 2 | 85 62 | (-) 6185 | 0.004237 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.009515 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.012081 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.007971 | | 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | 0.004746 | | 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | -0.006243 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.007859 | | 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | -0.004695 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.008660 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.013166 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.014095 | | 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | 0.006098 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.006646 | | 1 1 3 1 | 14 35 1 2 | 71 78 | (-) 7771 | -0.004212 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | 0.012618 | | 1 1 3 1 | 34 35 1 2 | 91 78 | (-) 7791 | 0.004258 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.010007 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.006713 | | 1 1 3 1 | 39 35 1 2 | 96 78 | (-) 7796 | 0.004857 | | 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | 0.004501 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.017321 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | 0.009069 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | -0.005261 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.016349 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | -0.007150 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.008369 | | 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.007632 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.007258 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.005934 | | 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.005918 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004824 | | 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | 0.004446 | | 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | 0.004517 | | 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | 0.005568 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.004353 | | 3 2 1 2 | 1 1 2 1 | 24 87 | (-) 8624 | 0.004493 | | 3 2 1 2 | 2 1 2 1 | 25 87 | (+) 8625 | -0.005864 | | 3 2 1 2 | 2 1 2 1 | 25 87 | (-) 8625 | 0.005276 | | 3 2 1 2 | 3 1 2 1 | 26 87 | (+) 8626 | 0.005483 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.006475 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | -0.007818 | | 3 2 1 2 | 20 5 1 1 | 20 91 | (-) 9020 | -0.004754 | | 1 2 3 2 | 11 1 1 1 | 68 87 | (-) 8668 | 0.005599 | | 1 2 3 2 | 34 1 1 1 | 91 87 | (-) 8691 | 0.004532 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.005654 | | 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | 0.004501 | | 3 2 2 1 | 6 18 1 2 | 28 41 | (-) 15948 | -0.004212 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | 0.005261 | | 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | 0.004695 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.006713 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.008324 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.006566 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | 0.005384 | | 4 1 1 2 | 5 29 2 1 | 16 75 | (-) 18248 | -0.004212 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | 0.005261 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | 0.007145 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.007455 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.004718 | | 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | 0.005289 | | 3 1 2 2 | 9 23 1 1 | 31 69 | (+) 17855 | 0.004435 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | 0.004736 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.012340 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.006112 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006774 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.008324 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.008602 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005300 | | 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | 0.005598 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | 0.004225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.004200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8119 % Double Excitation Contribution (+/-): 0.2458 % / 0.9423 % ||T1||/||T2|| : 9.1197 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 | | 0.743066 | | 1 3 | 3 1 | 60 | | 0.636740 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.028593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021800 ******************************************************************************* -------------------------- 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 0.5097916424 13.8721362490 2 0.5128000276 13.9539985745 3 0.5481795807 14.9167251858 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.844397169371746 @@ 4 2 -459.841388784171272 @@ 4 3 -459.806009231117628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8300 % Double Excitation Contribution : 4.1700 % ||T1||/||T2|| : 4.7938 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 | | 0.682112 | | 3 2 | 1 1 | 23 | | 0.682112 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.048055 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.058389 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.048055 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.058389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.195786 Printed all double excitations greater than 0.040841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0332 % Double Excitation Contribution : 3.9668 % ||T1||/||T2|| : 4.9203 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 | | 0.678044 | | 3 2 | 1 1 | 23 | | -0.678044 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.045119 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.045119 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.045119 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.045119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.195993 Printed all double excitations greater than 0.039834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9800 % Double Excitation Contribution : 4.0200 % ||T1||/||T2|| : 4.8863 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 | | -0.674131 | | 3 2 | 2 1 | 24 | | 0.674131 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.008216 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | -0.008216 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010159 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.011034 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010159 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.011034 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.011975 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.014754 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.010073 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.033676 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.012761 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.016699 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.008218 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.012043 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.019180 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.033676 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.016699 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.012043 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.019180 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.033676 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.012043 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.016699 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.019180 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.011975 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.014754 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.008218 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.010073 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.033676 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.012043 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.012761 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.016699 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.019180 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.015336 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | 0.011239 | | 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | -0.010776 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.009341 | | 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.011787 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.015336 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | 0.011239 | | 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | -0.010776 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.015336 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | 0.011239 | | 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | -0.010776 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | 0.009341 | | 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.011787 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | 0.009341 | | 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.011787 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.015336 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | -0.011239 | | 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | 0.010776 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.009341 | | 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.011787 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.021359 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.012209 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.010138 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.013986 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.013868 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.011635 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.018736 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.009021 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.011701 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.016292 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.010216 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.010635 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.013867 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.014372 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | -0.008848 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.009346 | | 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.008292 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.017165 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.021359 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.012209 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.008791 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.012194 | | 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.008450 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.015566 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.015138 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.008791 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.009456 | | 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | 0.009642 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.012194 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.017165 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.008791 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.012194 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.010138 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | -0.013574 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.014099 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.021359 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.012209 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.034977 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.009021 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.011181 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.016341 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.017165 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.017165 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.011633 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.015566 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | 0.013574 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.009456 | | 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | -0.009642 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.012194 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.011633 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.010138 | | 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.008450 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.014099 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.021359 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.012209 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.018736 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.009021 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.011701 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.017165 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.014372 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.009346 | | 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.008292 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.017165 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.010138 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.013986 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.013868 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.015138 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.008791 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.034977 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.009021 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.011181 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.016341 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.017165 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.011635 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.016292 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.010216 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.010635 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.013867 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | 0.008848 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.017165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195939 Printed all double excitations greater than 0.008020 ******************************************************************************* -------------------------- 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 0.4973236039 13.5328636621 2 0.5134820488 13.9725573153 3 0.5260731672 14.3151790756 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.856865207906765 @@ 4 2 -459.840706762974719 @@ 4 3 -459.828115644580748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9622 % Double Excitation Contribution (+/-): 0.2003 % / 0.8375 % ||T1||/||T2|| : 9.7654 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 | | 0.678455 | | 3 2 | 1 1 | 23 | | 0.678454 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.021319 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.021319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020374 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 : 98.7650 % Double Excitation Contribution (+/-): 0.2115 % / 1.0234 % ||T1||/||T2|| : 8.9428 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 | | -0.689196 | | 3 2 | 1 1 | 23 | | 0.689197 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.028114 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.028114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022226 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0457 % Double Excitation Contribution (+/-): 0.1620 % / 0.7923 % ||T1||/||T2|| : 10.1879 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 | | 0.672633 | | 3 2 | 2 1 | 24 | | 0.672633 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003926 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003926 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005501 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005542 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005501 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005542 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004990 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.008935 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.006098 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | -0.004188 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.004109 | | 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | -0.005193 | | 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | 0.004380 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005382 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.016806 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008427 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.005632 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.009074 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005382 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.016806 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.005632 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008427 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.009074 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | 0.004188 | | 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | -0.004380 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004990 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.008935 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.004109 | | 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | 0.005193 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.006098 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005300 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | -0.004739 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | 0.008811 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.005986 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.006151 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | 0.008811 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.004947 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.005986 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.006151 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.004995 | | 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | 0.006001 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.003986 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.004995 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | -0.005678 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | 0.006001 | | 4 1 2 2 | 2 22 1 1 | 48 68 | (+) 6748 | -0.004334 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.003986 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | -0.004739 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005300 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | 0.005061 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.007648 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.006579 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.004460 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.005804 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.006860 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.004054 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.009589 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | -0.004177 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.003944 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.005935 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.007919 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.004995 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.005045 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.006699 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.004843 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.004293 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004723 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.004622 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005636 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.007830 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.006809 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.007326 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.004538 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004832 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.004791 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.006085 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.008700 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.005731 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.006891 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.006988 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006475 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.010985 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.006047 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.016600 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.007264 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.005821 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.007830 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.006891 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004832 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.004791 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.006085 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | 0.005061 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.006988 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006475 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.010985 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.006047 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005636 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.009589 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | -0.004177 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.005935 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.008700 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.003944 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.004843 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.004622 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.005731 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.007648 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.006579 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.004460 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.005804 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.006860 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.006809 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.007326 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.004538 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.016600 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.007264 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.005821 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.004054 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.007919 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.004995 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.005045 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.006699 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.004293 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.003907 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 : -460.3541888117941312 Iter. 1: Coupled cluster CC3 energy : -460.3634670399003426 Iter. 2: Coupled cluster CC3 energy : -460.3639194023002688 Iter. 3: Coupled cluster CC3 energy : -460.3640509721835201 Iter. 4: Coupled cluster CC3 energy : -460.3640567878744605 Iter. 5: Coupled cluster CC3 energy : -460.3640547226161743 Iter. 6: Coupled cluster CC3 energy : -460.3640547189934864 CC3 energy converged to within 0.10D-07 is -460.364054718993 Final 2-norm of the CC vector function: 1.46093729D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1114531371 Total RSTAR energy: -460.3541888118 Total CC3 energy: -460.3640547190 +--------------------------------------------+ ! 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= 0.552378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4593726179 12.5001648022 2 0.5080180349 13.8238739342 3 0.5513357166 15.0026080128 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.904682101057688 @@ 1 2 -459.856036684057983 @@ 1 3 -459.812719002405174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5561 % Double Excitation Contribution : 5.4439 % ||T1||/||T2|| : 4.1677 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 | | 0.895769 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.051637 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.059452 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.050462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9006 Printed all single excitations greater than 0.194480 Printed all double excitations greater than 0.046664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8034 % Double Excitation Contribution : 4.1966 % ||T1||/||T2|| : 4.7779 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 | | -0.682250 | | 3 3 | 1 1 | 110 | | 0.682250 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.059534 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.059534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.195758 Printed all double excitations greater than 0.040971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5689 % Double Excitation Contribution : 4.4311 % ||T1||/||T2|| : 4.6441 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 | | -0.678815 | | 3 3 | 2 1 | 111 | | 0.678815 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | 0.016959 | | 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | 0.014514 | | 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.015256 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.020280 | | 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | -0.018356 | | 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | -0.011303 | | 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.009668 | | 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.017631 | | 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | 0.012099 | | 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.019447 | | 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.015384 | | 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | 0.008677 | | 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.010506 | | 2 1 2 1 | 2 8 1 2 | 88 51 | 3879 | -0.011023 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | -0.016959 | | 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | -0.014514 | | 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.015256 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.020280 | | 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | 0.018356 | | 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | 0.011303 | | 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.009668 | | 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | -0.017631 | | 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | -0.012099 | | 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.019447 | | 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.015384 | | 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | -0.008677 | | 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.010506 | | 3 1 3 1 | 2 8 1 2 | 111 51 | 6156 | 0.011023 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.010900 | | 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.037351 | | 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.013459 | | 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | -0.012453 | | 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | -0.024206 | | 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | 0.020746 | | 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | 0.014116 | | 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | 0.021824 | | 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | -0.008726 | | 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | 0.010055 | | 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.024502 | | 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.024502 | | 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | 0.010632 | | 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | -0.010632 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.010900 | | 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.037351 | | 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.013459 | | 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | 0.012453 | | 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | 0.024206 | | 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | -0.020746 | | 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | -0.014116 | | 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | -0.021824 | | 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | 0.008726 | | 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | -0.010055 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.009077 | | 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | -0.033735 | | 2 2 1 1 | 3 2 2 1 | 26 2 | 9105 | 0.009699 | | 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | 0.013374 | | 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | 0.009247 | | 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | 0.010249 | | 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | 0.013692 | | 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | 0.016242 | | 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.011367 | | 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.020207 | | 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.013415 | | 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | -0.013087 | | 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | 0.008641 | | 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | -0.010241 | | 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.035222 | | 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.016970 | | 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | 0.011981 | | 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | 0.019846 | | 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | -0.010240 | | 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | 0.014821 | | 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | 0.016021 | | 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | 0.008885 | | 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | 0.011665 | | 1 1 2 2 | 5 4 1 1 | 51 50 | 10103 | -0.010931 | | 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | 0.009651 | | 1 1 2 2 | 9 5 1 1 | 55 51 | 10314 | 0.012390 | | 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | -0.021982 | | 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | -0.021884 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.009077 | | 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | 0.033735 | | 3 3 1 1 | 3 2 2 1 | 26 2 | 14155 | -0.009699 | | 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | -0.013374 | | 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | -0.009247 | | 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | -0.010249 | | 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.035222 | | 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.016970 | | 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | -0.011981 | | 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | -0.019846 | | 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | -0.013692 | | 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | -0.016242 | | 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.011367 | | 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.020207 | | 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.013415 | | 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | -0.013087 | | 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | -0.008641 | | 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | -0.010241 | | 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | 0.021884 | | 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.010240 | | 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | -0.014821 | | 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | 0.016021 | | 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | -0.008885 | | 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | 0.011665 | | 1 1 3 3 | 5 4 1 1 | 62 61 | 15780 | -0.010931 | | 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | 0.009651 | | 1 1 3 3 | 9 5 1 1 | 66 62 | 16035 | 0.012390 | | 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | 0.021982 | | 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.022460 | | 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.012553 | | 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | -0.009293 | | 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | -0.013118 | | 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.022460 | | 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.012553 | | 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | 0.009293 | | 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | 0.013118 | | 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | 0.017235 | | 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.010109 | | 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.010109 | | 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | 0.012533 | | 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | -0.012533 | | 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | -0.017235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195519 Printed all double excitations greater than 0.008420 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= 0.551336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459373 12.500183 2 0.508018 13.823883 3 0.551336 15.002626 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 -459.812718341084690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5561 % Double Excitation Contribution : 5.4439 % ||T1||/||T2|| : 4.1677 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 | | 0.895769 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.051637 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.059452 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.050462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9006 Printed all single excitations greater than 0.194480 Printed all double excitations greater than 0.046664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8034 % Double Excitation Contribution : 4.1966 % ||T1||/||T2|| : 4.7779 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 | | -0.682250 | | 3 3 | 1 1 | 110 | | 0.682250 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.059534 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.059534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.195758 Printed all double excitations greater than 0.040971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5689 % Double Excitation Contribution : 4.4311 % ||T1||/||T2|| : 4.6441 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 | | -0.678815 | | 3 3 | 2 1 | 111 | | 0.678815 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | 0.016959 | | 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | 0.014514 | | 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.015256 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.020280 | | 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | -0.018356 | | 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | -0.011303 | | 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.009668 | | 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.017631 | | 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | 0.012099 | | 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.019447 | | 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.015384 | | 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | 0.008677 | | 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.010506 | | 2 1 2 1 | 2 8 1 2 | 88 51 | 3879 | -0.011023 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | -0.016959 | | 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | -0.014514 | | 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.015256 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.020280 | | 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | 0.018356 | | 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | 0.011303 | | 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.009668 | | 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | -0.017631 | | 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | -0.012099 | | 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.019447 | | 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.015384 | | 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | -0.008677 | | 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.010506 | | 3 1 3 1 | 2 8 1 2 | 111 51 | 6156 | 0.011023 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.010899 | | 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.037351 | | 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.013459 | | 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | -0.012453 | | 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | -0.024206 | | 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | 0.020746 | | 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | 0.014115 | | 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | 0.021824 | | 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | -0.008726 | | 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | 0.010055 | | 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.024502 | | 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.024502 | | 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | 0.010632 | | 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | -0.010632 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.010899 | | 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.037351 | | 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.013459 | | 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | 0.012453 | | 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | 0.024206 | | 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | -0.020746 | | 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | -0.014115 | | 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | -0.021824 | | 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | 0.008726 | | 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | -0.010055 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.009077 | | 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | -0.033735 | | 2 2 1 1 | 3 2 2 1 | 26 2 | 9105 | 0.009699 | | 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | 0.013374 | | 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | 0.009247 | | 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | 0.010249 | | 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | 0.013692 | | 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | 0.016242 | | 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.011367 | | 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.020207 | | 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.013415 | | 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | -0.013087 | | 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | 0.008641 | | 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | -0.010241 | | 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.035222 | | 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.016970 | | 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | 0.011981 | | 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | 0.019846 | | 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | -0.010240 | | 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | 0.014821 | | 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | 0.016021 | | 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | 0.008886 | | 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | 0.011665 | | 1 1 2 2 | 5 4 1 1 | 51 50 | 10103 | -0.010931 | | 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | 0.009651 | | 1 1 2 2 | 9 5 1 1 | 55 51 | 10314 | 0.012390 | | 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | -0.021982 | | 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | -0.021884 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.009077 | | 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | 0.033735 | | 3 3 1 1 | 3 2 2 1 | 26 2 | 14155 | -0.009699 | | 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | -0.013374 | | 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | -0.009247 | | 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | -0.010249 | | 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.035222 | | 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.016970 | | 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | -0.011981 | | 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | -0.019846 | | 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | -0.013692 | | 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | -0.016242 | | 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.011367 | | 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.020207 | | 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.013415 | | 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | -0.013087 | | 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | -0.008641 | | 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | -0.010241 | | 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | 0.021884 | | 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.010240 | | 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | -0.014821 | | 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | 0.016021 | | 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | -0.008886 | | 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | 0.011665 | | 1 1 3 3 | 5 4 1 1 | 62 61 | 15780 | -0.010931 | | 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | 0.009651 | | 1 1 3 3 | 9 5 1 1 | 66 62 | 16035 | 0.012390 | | 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | 0.021982 | | 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.022460 | | 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.012553 | | 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | -0.009293 | | 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | -0.013118 | | 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.022460 | | 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.012553 | | 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | 0.009293 | | 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | 0.013118 | | 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | 0.017235 | | 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.010109 | | 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.010109 | | 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | 0.012533 | | 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | -0.012533 | | 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | -0.017235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195519 Printed all double excitations greater than 0.008420 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= 0.508018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459434 12.501842 2 0.508070 13.825301 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 -459.855984244578565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5741 % Double Excitation Contribution : 5.4259 % ||T1||/||T2|| : 4.1750 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 | | 0.895874 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.051493 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.059336 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.050382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9007 Printed all single excitations greater than 0.194498 Printed all double excitations greater than 0.046587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8162 % Double Excitation Contribution : 4.1838 % ||T1||/||T2|| : 4.7856 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 | | -0.682297 | | 3 3 | 1 1 | 110 | | 0.682297 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.059397 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.059397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.195771 Printed all double excitations greater than 0.040909 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.459434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459499 12.503615 Converged root to diff. -0.000065 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.904555322707381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5953 % Double Excitation Contribution : 5.4047 % ||T1||/||T2|| : 4.1836 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 | | 0.895979 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.051318 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.059186 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.050264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9008 Printed all single excitations greater than 0.194520 Printed all double excitations greater than 0.046496 -------------------------- 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= 0.497325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3819065006 10.3922045212 2 0.4769292524 12.9779051288 3 0.4960530625 13.4982904719 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.982148218354382 @@ 1 2 -459.887125466565521 @@ 1 3 -459.868001656505214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8816 % Double Excitation Contribution (+/-): 0.2419 % / 0.8765 % ||T1||/||T2|| : 9.4027 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 | | 0.825317 | | 1 1 | 2 2 | 45 | | 0.330628 | | 1 1 | 3 2 | 46 | | -0.275419 | | 1 1 | 4 2 | 47 | | -0.317756 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004958 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.014860 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | 0.006324 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.017433 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.017286 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.009896 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.010036 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.009727 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.004581 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.007317 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (-) 1327 | 0.004996 | | 1 1 1 1 | 12 1 2 1 | 55 1 | (-) 1486 | 0.004661 | | 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | 0.007098 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.006809 | | 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004705 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.005173 | | 1 1 1 1 | 2 3 2 1 | 45 3 | (-) 993 | -0.004233 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | 0.006144 | | 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | -0.004547 | | 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | -0.005548 | | 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.007172 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.007994 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.006116 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.005094 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.005724 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.009034 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.007167 | | 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.006931 | | 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | -0.010469 | | 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | 0.005779 | | 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | 0.006373 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.004837 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | -0.006674 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.010264 | | 1 1 1 1 | 12 4 2 2 | 55 47 | (-) 1532 | -0.004414 | | 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | -0.006723 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.009426 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.018916 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.007054 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | -0.004527 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.009020 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.008121 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.006033 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.007348 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.015831 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.017354 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.009312 | | 2 1 2 1 | 3 1 1 2 | 89 44 | (+) 3960 | 0.004271 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | -0.006744 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | -0.007543 | | 2 1 2 1 | 7 1 1 2 | 93 44 | (-) 4322 | 0.004298 | | 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.005153 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.006114 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.006110 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.009285 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.007618 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.009426 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.018916 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.007054 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | -0.004527 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.009020 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.008121 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.006033 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.007348 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.015831 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.017354 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.009312 | | 3 1 3 1 | 3 1 1 2 | 112 44 | (+) 6260 | 0.004271 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | -0.006744 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | -0.007543 | | 3 1 3 1 | 7 1 1 2 | 116 44 | (-) 6714 | 0.004298 | | 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.005153 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.006114 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.006110 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.009285 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.007618 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.004974 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.009005 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | 0.005626 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.006209 | | 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.004902 | | 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | -0.004660 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.005131 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | 0.006358 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.007365 | | 1 2 2 1 | 1 7 1 2 | 47 30 | (-) 9889 | -0.004592 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.005131 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.006110 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.007365 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.010003 | | 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.005289 | | 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | -0.005198 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.010003 | | 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005198 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.004974 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.005131 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.006110 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.007365 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.009005 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | 0.005626 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.006209 | | 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.004902 | | 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | -0.004660 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.005131 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | 0.006358 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.007365 | | 1 3 3 1 | 1 7 1 2 | 58 30 | (-) 15511 | -0.004592 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.010003 | | 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005198 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.010003 | | 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.005289 | | 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | 0.005198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198878 Printed all double excitations greater than 0.004230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0019 % Double Excitation Contribution (+/-): 0.3663 % / 0.6318 % ||T1||/||T2|| : 9.9595 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 | | 0.663350 | | 3 3 | 1 1 | 110 | | 0.663350 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.036166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7471 % Double Excitation Contribution (+/-): 0.2443 % / 1.0087 % ||T1||/||T2|| : 8.8776 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 | | 0.679538 | | 3 3 | 1 1 | 110 | | -0.679538 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.044900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.198743 Printed all double excitations greater than 0.022387 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= 0.496053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381906 10.392190 2 0.476929 12.977891 3 0.496052 13.498273 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 -459.868002295627889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8816 % Double Excitation Contribution (+/-): 0.2419 % / 0.8765 % ||T1||/||T2|| : 9.4027 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 | | 0.825317 | | 1 1 | 2 2 | 45 | | 0.330628 | | 1 1 | 3 2 | 46 | | -0.275419 | | 1 1 | 4 2 | 47 | | -0.317756 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004958 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.014860 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | 0.006324 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.017433 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.017286 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.009896 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.010036 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.009727 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.004581 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.007317 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (-) 1327 | 0.004996 | | 1 1 1 1 | 12 1 2 1 | 55 1 | (-) 1486 | 0.004661 | | 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | 0.007098 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.006809 | | 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004705 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.005173 | | 1 1 1 1 | 2 3 2 1 | 45 3 | (-) 993 | -0.004233 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | 0.006144 | | 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | -0.004547 | | 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | -0.005548 | | 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.007172 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.007994 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.006116 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.005094 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.005724 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.009034 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.007167 | | 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.006931 | | 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | -0.010469 | | 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | 0.005779 | | 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | 0.006373 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.004837 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | -0.006674 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.010264 | | 1 1 1 1 | 12 4 2 2 | 55 47 | (-) 1532 | -0.004414 | | 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | -0.006723 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.009426 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.018916 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.007054 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | -0.004527 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.009020 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.008121 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.006033 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.007348 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.015831 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.017354 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.009312 | | 2 1 2 1 | 3 1 1 2 | 89 44 | (+) 3960 | 0.004271 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | -0.006744 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | -0.007543 | | 2 1 2 1 | 7 1 1 2 | 93 44 | (-) 4322 | 0.004298 | | 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.005153 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.006114 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.006110 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.009285 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.007618 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.009426 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.018916 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.007054 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | -0.004527 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.009020 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.008121 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.006033 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.007348 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.015831 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.017354 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.009312 | | 3 1 3 1 | 3 1 1 2 | 112 44 | (+) 6260 | 0.004271 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | -0.006744 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | -0.007543 | | 3 1 3 1 | 7 1 1 2 | 116 44 | (-) 6714 | 0.004298 | | 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.005153 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.006114 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.006110 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.009285 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.007618 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.004974 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.009005 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | 0.005626 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.006209 | | 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.004902 | | 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | -0.004660 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.005131 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | 0.006358 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.007365 | | 1 2 2 1 | 1 7 1 2 | 47 30 | (-) 9889 | -0.004592 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.005131 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.006110 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.007365 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.010003 | | 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.005289 | | 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | -0.005198 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.010003 | | 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005198 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.004974 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.005131 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.006110 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.007365 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.009005 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | 0.005626 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.006209 | | 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.004902 | | 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | -0.004660 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.005131 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | 0.006358 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.007365 | | 1 3 3 1 | 1 7 1 2 | 58 30 | (-) 15511 | -0.004592 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.010003 | | 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005198 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.010003 | | 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.005289 | | 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | 0.005198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198878 Printed all double excitations greater than 0.004230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0019 % Double Excitation Contribution (+/-): 0.3663 % / 0.6318 % ||T1||/||T2|| : 9.9595 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 | | 0.663350 | | 3 3 | 1 1 | 110 | | 0.663350 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.036166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7471 % Double Excitation Contribution (+/-): 0.2443 % / 1.0087 % ||T1||/||T2|| : 8.8776 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 | | 0.679538 | | 3 3 | 1 1 | 110 | | -0.679538 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.044900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.198743 Printed all double excitations greater than 0.022387 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= 0.476929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381920 10.392582 2 0.476941 12.978235 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.887113353545544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8828 % Double Excitation Contribution (+/-): 0.2416 % / 0.8756 % ||T1||/||T2|| : 9.4078 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 | | 0.825337 | | 1 1 | 2 2 | 45 | | 0.330621 | | 1 1 | 3 2 | 46 | | -0.275409 | | 1 1 | 4 2 | 47 | | -0.317745 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004956 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.014848 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | 0.006319 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.017423 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.017276 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.009889 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.010030 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.009725 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.004580 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.007315 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (-) 1327 | 0.004995 | | 1 1 1 1 | 12 1 2 1 | 55 1 | (-) 1486 | 0.004662 | | 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | 0.007095 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.006806 | | 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004703 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.005170 | | 1 1 1 1 | 2 3 2 1 | 45 3 | (-) 993 | -0.004231 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | 0.006141 | | 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | -0.004546 | | 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | -0.005547 | | 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.007169 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.007991 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.006113 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.005093 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.005721 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.009026 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.007160 | | 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.006928 | | 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | -0.010467 | | 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | 0.005778 | | 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | 0.006371 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.004836 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | -0.006671 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.010261 | | 1 1 1 1 | 12 4 2 2 | 55 47 | (-) 1532 | -0.004414 | | 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | -0.006721 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.009418 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.018903 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.007054 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | -0.004528 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.009019 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.008118 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.006029 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.007345 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.015811 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.017332 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.009303 | | 2 1 2 1 | 3 1 1 2 | 89 44 | (+) 3960 | 0.004268 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | -0.006742 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | -0.007540 | | 2 1 2 1 | 7 1 1 2 | 93 44 | (-) 4322 | 0.004298 | | 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.005150 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.006110 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.006107 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.009279 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.007613 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.009418 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.018903 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.007054 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | -0.004528 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.009019 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.008118 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.006029 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.007345 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.015811 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.017332 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.009303 | | 3 1 3 1 | 3 1 1 2 | 112 44 | (+) 6260 | 0.004268 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | -0.006742 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | -0.007540 | | 3 1 3 1 | 7 1 1 2 | 116 44 | (-) 6714 | 0.004298 | | 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.005150 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.006110 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.006107 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.009279 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.007613 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.004972 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.009000 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | 0.005625 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.006204 | | 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.004898 | | 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | -0.004657 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.005127 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | 0.006356 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.007362 | | 1 2 2 1 | 1 7 1 2 | 47 30 | (-) 9889 | -0.004592 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.005127 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.006107 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.007362 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.009994 | | 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.005285 | | 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | -0.005198 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.009994 | | 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005198 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.004972 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.005127 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.006107 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.007362 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.009000 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | 0.005625 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.006204 | | 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.004898 | | 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | -0.004657 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.005127 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | 0.006356 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.007362 | | 1 3 3 1 | 1 7 1 2 | 58 30 | (-) 15511 | -0.004592 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.009994 | | 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005198 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.009994 | | 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.005285 | | 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | 0.005198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.004228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0031 % Double Excitation Contribution (+/-): 0.3657 % / 0.6312 % ||T1||/||T2|| : 9.9654 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 | | 0.663356 | | 3 3 | 1 1 | 110 | | 0.663356 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.036123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.199001 Printed all double excitations greater than 0.019969 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.381920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381994 10.394586 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.982060684248893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8894 % Double Excitation Contribution (+/-): 0.2400 % / 0.8706 % ||T1||/||T2|| : 9.4362 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 | | 0.825398 | | 1 1 | 2 2 | 45 | | 0.330597 | | 1 1 | 3 2 | 46 | | -0.275376 | | 1 1 | 4 2 | 47 | | -0.317743 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004954 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.014785 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | 0.006300 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.017368 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.017223 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.009867 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.010001 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.009712 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.004576 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.007309 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (-) 1327 | 0.004990 | | 1 1 1 1 | 12 1 2 1 | 55 1 | (-) 1486 | 0.004662 | | 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | 0.007076 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.006790 | | 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004694 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.005156 | | 1 1 1 1 | 2 3 2 1 | 45 3 | (-) 993 | -0.004220 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | 0.006127 | | 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | -0.004538 | | 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | -0.005538 | | 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.007152 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.007973 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.006098 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.005091 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.005701 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.008987 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.007136 | | 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.006908 | | 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | -0.010456 | | 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | 0.005771 | | 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | 0.006357 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.004828 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | -0.006656 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | -0.010245 | | 1 1 1 1 | 12 4 2 2 | 55 47 | (-) 1532 | -0.004410 | | 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | -0.006715 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.009387 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.018843 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.007048 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | -0.004529 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.009012 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.008099 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.006014 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.007325 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.015683 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.017205 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.009247 | | 2 1 2 1 | 3 1 1 2 | 89 44 | (+) 3960 | 0.004255 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | -0.006728 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | -0.007525 | | 2 1 2 1 | 7 1 1 2 | 93 44 | (-) 4322 | 0.004296 | | 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.005136 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.006084 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.006093 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.009252 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.007588 | | 2 1 2 1 | 2 12 1 2 | 88 55 | (+) 3883 | -0.004219 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.009387 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.018843 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.007048 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | -0.004529 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.009012 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.008099 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.006014 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.007325 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.015683 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.017205 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.009247 | | 3 1 3 1 | 3 1 1 2 | 112 44 | (+) 6260 | 0.004255 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | -0.006728 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | -0.007525 | | 3 1 3 1 | 7 1 1 2 | 116 44 | (-) 6714 | 0.004296 | | 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.005136 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.006084 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.006093 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.009252 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.007588 | | 3 1 3 1 | 2 12 1 2 | 111 55 | (+) 6160 | -0.004219 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.004965 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.008974 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | 0.005618 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.006167 | | 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.004872 | | 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | -0.004635 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.005112 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | 0.006346 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.007346 | | 1 2 2 1 | 1 7 1 2 | 47 30 | (-) 9889 | -0.004590 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.005112 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.006093 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.007346 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.009927 | | 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.005259 | | 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | -0.005194 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.009927 | | 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005194 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.004965 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.005112 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.006093 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.007346 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.008974 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | 0.005618 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.006167 | | 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.004872 | | 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | -0.004635 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.005112 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | 0.006346 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.007346 | | 1 3 3 1 | 1 7 1 2 | 58 30 | (-) 15511 | -0.004590 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.009927 | | 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005194 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.009927 | | 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.005259 | | 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | 0.005194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.004215 ******************************************************************************* -------------------------- 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= 0.474901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2963200170 8.0632778309 2 0.4246306016 11.5547864479 3 0.4727140809 12.8632044775 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.067734702020971 @@ 2 2 -459.939424117376689 @@ 2 3 -459.891340638068414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2912 % Double Excitation Contribution : 5.7088 % ||T1||/||T2|| : 4.0641 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 | | 0.896643 | | 1 2 | 2 1 | 48 | | 0.230204 | | 1 2 | 4 1 | 50 | | -0.237860 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.070127 | | 2 1 1 1 | 18 19 1 2 | 18 62 | 6118 | -0.048632 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.053263 | | 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | -0.049021 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.064645 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.049583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.194207 Printed all double excitations greater than 0.047786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7774 % Double Excitation Contribution : 5.2226 % ||T1||/||T2|| : 4.2600 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 | | 0.285148 | | 1 2 | 2 1 | 48 | | -0.605307 | | 1 2 | 3 1 | 49 | | 0.685274 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.065339 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.050538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.194707 Printed all double excitations greater than 0.045706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9840 % Double Excitation Contribution : 5.0160 % ||T1||/||T2|| : 4.3516 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 | | 0.711495 | | 1 2 | 3 1 | 49 | | 0.652607 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.050103 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.066349 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | -0.044801 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.060236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.194919 Printed all double excitations greater than 0.044793 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= 0.472714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296322 8.063331 2 0.424632 11.554816 3 0.472715 12.863228 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 -459.891339757251103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2912 % Double Excitation Contribution : 5.7088 % ||T1||/||T2|| : 4.0641 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 | | 0.896646 | | 1 2 | 2 1 | 48 | | 0.230197 | | 1 2 | 4 1 | 50 | | -0.237859 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.070127 | | 2 1 1 1 | 18 19 1 2 | 18 62 | 6118 | -0.048632 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.053263 | | 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | -0.049022 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.064646 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.049584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.194207 Printed all double excitations greater than 0.047786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7774 % Double Excitation Contribution : 5.2226 % ||T1||/||T2|| : 4.2600 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 | | 0.285138 | | 1 2 | 2 1 | 48 | | -0.605314 | | 1 2 | 3 1 | 49 | | 0.685271 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.065338 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.050538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.194707 Printed all double excitations greater than 0.045706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9840 % Double Excitation Contribution : 5.0160 % ||T1||/||T2|| : 4.3516 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 | | 0.711487 | | 1 2 | 3 1 | 49 | | 0.652616 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.050102 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.066350 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | -0.044801 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.060235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.194919 Printed all double excitations greater than 0.044793 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= 0.424632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296397 8.065375 2 0.424688 11.556342 Converged root to diff. -0.000056 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.939366967308956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3124 % Double Excitation Contribution : 5.6876 % ||T1||/||T2|| : 4.0721 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 | | 0.896810 | | 1 2 | 2 1 | 48 | | 0.230114 | | 1 2 | 4 1 | 50 | | -0.237819 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.069868 | | 2 1 1 1 | 18 19 1 2 | 18 62 | 6118 | -0.048489 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.053142 | | 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | -0.048956 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.064415 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.049339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.194229 Printed all double excitations greater than 0.047697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7970 % Double Excitation Contribution : 5.2030 % ||T1||/||T2|| : 4.2685 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 | | 0.285087 | | 1 2 | 2 1 | 48 | | -0.605426 | | 1 2 | 3 1 | 49 | | 0.685335 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.065162 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.050371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.194728 Printed all double excitations greater than 0.045620 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.296397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296586 8.070517 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.296586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296586 8.070513 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 -460.067468827712844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3634 % Double Excitation Contribution : 5.6366 % ||T1||/||T2|| : 4.0916 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 | | 0.897172 | | 1 2 | 2 1 | 48 | | 0.229971 | | 1 2 | 4 1 | 50 | | -0.237768 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.069205 | | 2 1 1 1 | 18 19 1 2 | 18 62 | 6118 | -0.048142 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.052831 | | 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | -0.048795 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.063880 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.048765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.194282 Printed all double excitations greater than 0.047483 ******************************************************************************* -------------------------- 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= 0.466616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2761769981 7.5151584044 2 0.4034149520 10.9774792555 3 0.4648671064 12.6496774393 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.087877720923643 @@ 2 2 -459.960639766972349 @@ 2 3 -459.899187612577009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5594 % Double Excitation Contribution (+/-): 0.2520 % / 1.1886 % ||T1||/||T2|| : 8.2714 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 | | 0.881689 | | 1 2 | 2 1 | 48 | | 0.292626 | | 1 2 | 4 1 | 50 | | -0.277489 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.030073 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.024709 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.032251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198554 Printed all double excitations greater than 0.024005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6514 % Double Excitation Contribution (+/-): 0.2943 % / 1.0543 % ||T1||/||T2|| : 8.5527 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 | | 0.346268 | | 1 2 | 2 1 | 48 | | -0.560937 | | 1 2 | 3 1 | 49 | | 0.717684 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | 0.006825 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.012201 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.014703 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.009512 | | 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | 0.005189 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | -0.013050 | | 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.006777 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.008478 | | 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | 0.005131 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.007505 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.014872 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | -0.006274 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | 0.008137 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.007322 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | 0.013990 | | 2 1 1 1 | 16 21 2 2 | 39 64 | (-) 6339 | 0.004649 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.010738 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.007238 | | 2 1 1 1 | 21 21 2 2 | 44 64 | (-) 6344 | 0.005050 | | 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | -0.004687 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.018304 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | -0.007777 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | 0.008884 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | 0.005420 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | 0.004865 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.007943 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.020152 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.009925 | | 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.008830 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.008124 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | 0.007340 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.005538 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.011778 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006639 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.014987 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006039 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.006504 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.009487 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.005105 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005879 | | 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | 0.004925 | | 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | 0.004914 | | 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | 0.006024 | | 2 1 1 1 | 16 30 1 2 | 16 73 | (-) 7216 | 0.004872 | | 2 1 1 1 | 16 30 2 2 | 39 73 | (+) 7239 | -0.004883 | | 2 1 1 1 | 16 30 2 2 | 39 73 | (-) 7239 | 0.006113 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | 0.005917 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005410 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.009506 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | 0.005304 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | 0.011582 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | -0.007897 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.005294 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.006624 | | 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | 0.005843 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.019350 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.006337 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.008890 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.015735 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.019632 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.005901 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.007565 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.007184 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.007808 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.010939 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.015923 | | 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | 0.007259 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.013756 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.014708 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.005916 | | 1 1 2 1 | 9 20 1 2 | 55 63 | (-) 6255 | 0.007939 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.018562 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | -0.009457 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.013226 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.005642 | | 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | 0.005713 | | 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | 0.008391 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008670 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.005277 | | 1 1 2 1 | 41 21 1 2 | 87 64 | (-) 6387 | -0.005056 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | -0.005758 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | 0.009665 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | -0.005420 | | 1 1 2 1 | 23 22 1 2 | 69 65 | (-) 6469 | 0.004718 | | 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.006678 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | 0.005128 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | -0.007600 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004811 | | 1 1 2 1 | 26 29 1 2 | 72 72 | (-) 7172 | 0.004969 | | 1 1 2 1 | 27 29 1 2 | 73 72 | (+) 7173 | -0.006328 | | 1 1 2 1 | 27 29 1 2 | 73 72 | (-) 7173 | 0.005748 | | 1 1 2 1 | 28 29 1 2 | 74 72 | (+) 7174 | 0.005971 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.006655 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | 0.008004 | | 1 1 2 1 | 22 33 1 2 | 68 76 | (-) 7568 | -0.004881 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.016132 | | 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | 0.006952 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.006957 | | 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | 0.004767 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.009487 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.008046 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | -0.007340 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.005538 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.011778 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006639 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.014987 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.006655 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.008004 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.006504 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.008269 | | 4 3 1 1 | 5 11 2 2 | 16 34 | (-) 15460 | 0.004705 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.009636 | | 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | 0.006387 | | 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | 0.004687 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | 0.005420 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006039 | | 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | 0.005131 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.007238 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | 0.008017 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | -0.005009 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | 0.005420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198647 Printed all double excitations greater than 0.004645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5218 % Double Excitation Contribution (+/-): 0.3178 % / 1.1605 % ||T1||/||T2|| : 8.1639 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 | | 0.742982 | | 1 2 | 3 1 | 49 | | 0.634870 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.025892 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.032829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198516 Printed all double excitations greater than 0.024316 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= 0.464867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276176 7.515133 2 0.403413 10.977437 3 0.464865 12.649632 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.899189264880988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5594 % Double Excitation Contribution (+/-): 0.2520 % / 1.1886 % ||T1||/||T2|| : 8.2713 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 | | 0.881693 | | 1 2 | 2 1 | 48 | | 0.292618 | | 1 2 | 4 1 | 50 | | -0.277489 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.030074 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.024709 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.032252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198554 Printed all double excitations greater than 0.024005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6514 % Double Excitation Contribution (+/-): 0.2943 % / 1.0543 % ||T1||/||T2|| : 8.5528 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 | | 0.346256 | | 1 2 | 2 1 | 48 | | -0.560946 | | 1 2 | 3 1 | 49 | | 0.717682 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | 0.006825 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.012201 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.014703 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.009512 | | 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | 0.005189 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | -0.013050 | | 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.006777 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.008478 | | 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | 0.005131 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.007505 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.014872 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | -0.006274 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | 0.008137 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.007322 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | 0.013990 | | 2 1 1 1 | 16 21 2 2 | 39 64 | (-) 6339 | 0.004649 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.010738 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.007238 | | 2 1 1 1 | 21 21 2 2 | 44 64 | (-) 6344 | 0.005050 | | 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | -0.004687 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.018303 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | -0.007777 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | 0.008884 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | 0.005420 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | 0.004865 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.007943 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.020152 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.009925 | | 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.008829 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.008124 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | 0.007340 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.005538 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.011779 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006639 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.014987 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006039 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.006504 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.009487 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.005105 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005879 | | 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | 0.004925 | | 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | 0.004914 | | 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | 0.006024 | | 2 1 1 1 | 16 30 1 2 | 16 73 | (-) 7216 | 0.004872 | | 2 1 1 1 | 16 30 2 2 | 39 73 | (+) 7239 | -0.004883 | | 2 1 1 1 | 16 30 2 2 | 39 73 | (-) 7239 | 0.006113 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | 0.005917 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005410 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.009506 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | 0.005304 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | 0.011582 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | -0.007896 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.005294 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.006624 | | 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | 0.005843 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.019349 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.006337 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.008890 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.015735 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.019632 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.005901 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.007565 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.007183 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.007808 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.010939 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.015924 | | 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | 0.007259 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.013756 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.014708 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.005916 | | 1 1 2 1 | 9 20 1 2 | 55 63 | (-) 6255 | 0.007939 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.018562 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | -0.009457 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.013226 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.005641 | | 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | 0.005713 | | 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | 0.008391 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008670 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.005277 | | 1 1 2 1 | 41 21 1 2 | 87 64 | (-) 6387 | -0.005056 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | -0.005758 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | 0.009665 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | -0.005420 | | 1 1 2 1 | 23 22 1 2 | 69 65 | (-) 6469 | 0.004718 | | 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.006678 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | 0.005128 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | -0.007601 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004811 | | 1 1 2 1 | 26 29 1 2 | 72 72 | (-) 7172 | 0.004969 | | 1 1 2 1 | 27 29 1 2 | 73 72 | (+) 7173 | -0.006328 | | 1 1 2 1 | 27 29 1 2 | 73 72 | (-) 7173 | 0.005748 | | 1 1 2 1 | 28 29 1 2 | 74 72 | (+) 7174 | 0.005971 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.006655 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | 0.008004 | | 1 1 2 1 | 22 33 1 2 | 68 76 | (-) 7568 | -0.004881 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.016132 | | 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | 0.006952 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.006957 | | 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | 0.004767 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.009487 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.008046 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | -0.007340 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.005538 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.011779 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006639 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.014987 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.006655 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.008004 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.006504 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.008268 | | 4 3 1 1 | 5 11 2 2 | 16 34 | (-) 15460 | 0.004705 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.009636 | | 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | 0.006387 | | 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | 0.004687 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | 0.005420 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006039 | | 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | 0.005131 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.007238 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | 0.008017 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | -0.005009 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | 0.005420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198647 Printed all double excitations greater than 0.004645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5218 % Double Excitation Contribution (+/-): 0.3178 % / 1.1605 % ||T1||/||T2|| : 8.1639 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 | | 0.742976 | | 1 2 | 3 1 | 49 | | 0.634878 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.025892 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.032829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198516 Printed all double excitations greater than 0.024316 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= 0.403413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276251 7.517176 2 0.403465 10.978830 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.960590111143290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5664 % Double Excitation Contribution (+/-): 0.2506 % / 1.1830 % ||T1||/||T2|| : 8.2918 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 | | 0.881791 | | 1 2 | 2 1 | 48 | | 0.292546 | | 1 2 | 4 1 | 50 | | -0.277439 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.029926 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.024640 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.032102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198561 Printed all double excitations greater than 0.023947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6585 % Double Excitation Contribution (+/-): 0.2923 % / 1.0492 % ||T1||/||T2|| : 8.5758 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 | | 0.346191 | | 1 2 | 2 1 | 48 | | -0.561024 | | 1 2 | 3 1 | 49 | | 0.717703 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | 0.006804 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.012096 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.014625 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.009464 | | 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | 0.005180 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | -0.013025 | | 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.006759 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.008468 | | 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | 0.005124 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.007459 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.014794 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | -0.006240 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | 0.008098 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.007314 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | 0.013958 | | 2 1 1 1 | 16 21 2 2 | 39 64 | (-) 6339 | 0.004635 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.010725 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.007227 | | 2 1 1 1 | 21 21 2 2 | 44 64 | (-) 6344 | 0.005049 | | 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | -0.004683 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.018244 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | -0.007761 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | 0.008878 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | 0.005417 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | 0.004863 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.007905 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.020069 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.009883 | | 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.008800 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.008103 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | 0.007323 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.005532 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.011765 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006630 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.014968 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006033 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.006492 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.009458 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.005100 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005859 | | 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | 0.004916 | | 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | 0.004904 | | 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | 0.006015 | | 2 1 1 1 | 16 30 1 2 | 16 73 | (-) 7216 | 0.004863 | | 2 1 1 1 | 16 30 2 2 | 39 73 | (+) 7239 | -0.004872 | | 2 1 1 1 | 16 30 2 2 | 39 73 | (-) 7239 | 0.006103 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | 0.005906 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005397 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.009496 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | 0.005296 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | 0.011565 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | -0.007877 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.005293 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.006621 | | 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | 0.005829 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.019229 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.006303 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.008879 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.015605 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.019497 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.005862 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.007517 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.007170 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.007797 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.010875 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.015846 | | 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | 0.007229 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.013702 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.014666 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.005909 | | 1 1 2 1 | 9 20 1 2 | 55 63 | (-) 6255 | 0.007933 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.018459 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | -0.009413 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.013160 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.005620 | | 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | 0.005688 | | 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | 0.008369 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008654 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.005271 | | 1 1 2 1 | 41 21 1 2 | 87 64 | (-) 6387 | -0.005055 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | -0.005751 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | 0.009655 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | -0.005417 | | 1 1 2 1 | 23 22 1 2 | 69 65 | (-) 6469 | 0.004710 | | 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.006660 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | 0.005101 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | -0.007587 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004805 | | 1 1 2 1 | 26 29 1 2 | 72 72 | (-) 7172 | 0.004958 | | 1 1 2 1 | 27 29 1 2 | 73 72 | (+) 7173 | -0.006320 | | 1 1 2 1 | 27 29 1 2 | 73 72 | (-) 7173 | 0.005738 | | 1 1 2 1 | 28 29 1 2 | 74 72 | (+) 7174 | 0.005962 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.006653 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | 0.008002 | | 1 1 2 1 | 22 33 1 2 | 68 76 | (-) 7568 | -0.004879 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.016070 | | 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | 0.006921 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.006954 | | 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | 0.004768 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.009458 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.008023 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | -0.007323 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.005532 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.011765 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006630 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.014968 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.006653 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.008002 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.006492 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.008249 | | 4 3 1 1 | 5 11 2 2 | 16 34 | (-) 15460 | 0.004683 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.009611 | | 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | 0.006367 | | 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | 0.004683 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | 0.005417 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006033 | | 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | 0.005124 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.007227 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | 0.007995 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | -0.005003 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | 0.005417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198654 Printed all double excitations greater than 0.004633 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276399 7.521193 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276399 7.521194 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.087655913857134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5794 % Double Excitation Contribution (+/-): 0.2479 % / 1.1727 % ||T1||/||T2|| : 8.3301 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 | | 0.881957 | | 1 2 | 2 1 | 48 | | 0.292432 | | 1 2 | 4 1 | 50 | | -0.277365 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.029649 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.024506 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.031831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.023838 ******************************************************************************* -------------------------- 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= 0.474901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2963200170 8.0632778309 2 0.4246306016 11.5547864479 3 0.4727140809 12.8632044775 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.067734702021085 @@ 3 2 -459.939424117376745 @@ 3 3 -459.891340638068527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2912 % Double Excitation Contribution : 5.7088 % ||T1||/||T2|| : 4.0641 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 | | 0.896643 | | 1 3 | 2 1 | 59 | | 0.230204 | | 1 3 | 4 1 | 61 | | -0.237860 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | -0.049021 | | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.049583 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.064645 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.070127 | | 1 1 3 1 | 13 33 1 2 | 70 76 | 7570 | -0.048632 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.053263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.194207 Printed all double excitations greater than 0.047786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7774 % Double Excitation Contribution : 5.2226 % ||T1||/||T2|| : 4.2600 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 | | 0.285148 | | 1 3 | 2 1 | 59 | | -0.605307 | | 1 3 | 3 1 | 60 | | 0.685274 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.050538 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.065339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.194707 Printed all double excitations greater than 0.045706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9840 % Double Excitation Contribution : 5.0160 % ||T1||/||T2|| : 4.3516 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 | | 0.711495 | | 1 3 | 3 1 | 60 | | 0.652607 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.050103 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.060236 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | -0.044801 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.066349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.194919 Printed all double excitations greater than 0.044793 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= 0.472714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296322 8.063331 2 0.424632 11.554816 3 0.472715 12.863228 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 -459.891339757251217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2912 % Double Excitation Contribution : 5.7088 % ||T1||/||T2|| : 4.0641 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 | | 0.896646 | | 1 3 | 2 1 | 59 | | 0.230197 | | 1 3 | 4 1 | 61 | | -0.237859 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | -0.049022 | | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.049584 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.064646 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.070127 | | 1 1 3 1 | 13 33 1 2 | 70 76 | 7570 | -0.048632 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.053263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.194207 Printed all double excitations greater than 0.047786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7774 % Double Excitation Contribution : 5.2226 % ||T1||/||T2|| : 4.2600 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 | | 0.285138 | | 1 3 | 2 1 | 59 | | -0.605314 | | 1 3 | 3 1 | 60 | | 0.685271 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.050538 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.065338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.194707 Printed all double excitations greater than 0.045706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9840 % Double Excitation Contribution : 5.0160 % ||T1||/||T2|| : 4.3516 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 | | 0.711487 | | 1 3 | 3 1 | 60 | | 0.652616 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.050102 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.060235 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | -0.044801 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.066350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.194919 Printed all double excitations greater than 0.044793 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= 0.424632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296397 8.065375 2 0.424688 11.556342 Converged root to diff. -0.000056 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.939366967309070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3124 % Double Excitation Contribution : 5.6876 % ||T1||/||T2|| : 4.0721 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 | | 0.896810 | | 1 3 | 2 1 | 59 | | 0.230114 | | 1 3 | 4 1 | 61 | | -0.237819 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | -0.048956 | | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.049339 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.064415 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.069868 | | 1 1 3 1 | 13 33 1 2 | 70 76 | 7570 | -0.048489 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.053142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.194229 Printed all double excitations greater than 0.047697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7970 % Double Excitation Contribution : 5.2030 % ||T1||/||T2|| : 4.2685 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 | | 0.285087 | | 1 3 | 2 1 | 59 | | -0.605426 | | 1 3 | 3 1 | 60 | | 0.685335 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.050371 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.065162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.194728 Printed all double excitations greater than 0.045620 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.296397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296586 8.070517 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.296586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296586 8.070513 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 -460.067468827712901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3634 % Double Excitation Contribution : 5.6366 % ||T1||/||T2|| : 4.0916 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 | | 0.897172 | | 1 3 | 2 1 | 59 | | 0.229971 | | 1 3 | 4 1 | 61 | | -0.237768 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | -0.048795 | | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.048765 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.063880 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.069205 | | 1 1 3 1 | 13 33 1 2 | 70 76 | 7570 | -0.048142 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.052831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.194282 Printed all double excitations greater than 0.047483 ******************************************************************************* -------------------------- 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= 0.466616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2761769981 7.5151584044 2 0.4034149520 10.9774792555 3 0.4648671064 12.6496774393 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.087877720923814 @@ 3 2 -459.960639766972520 @@ 3 3 -459.899187612577066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5594 % Double Excitation Contribution (+/-): 0.2520 % / 1.1886 % ||T1||/||T2|| : 8.2714 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 | | 0.881689 | | 1 3 | 2 1 | 59 | | 0.292626 | | 1 3 | 4 1 | 61 | | -0.277489 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.032251 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.030073 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.024709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198554 Printed all double excitations greater than 0.024005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6514 % Double Excitation Contribution (+/-): 0.2943 % / 1.0543 % ||T1||/||T2|| : 8.5527 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 | | 0.346268 | | 1 3 | 2 1 | 59 | | -0.560937 | | 1 3 | 3 1 | 60 | | 0.717684 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.006504 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.006655 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.008004 | | 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | 0.005843 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.019632 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.007565 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.007808 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.019350 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.006337 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.008890 | | 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | 0.007259 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.013756 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.014708 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.005916 | | 3 1 1 1 | 7 35 1 2 | 7 78 | (-) 7707 | 0.007939 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.014872 | | 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | 0.008137 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.007322 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.018562 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | -0.009457 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.013226 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.005642 | | 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | 0.005713 | | 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | 0.008391 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008670 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.005277 | | 3 1 1 1 | 16 36 2 2 | 39 79 | (-) 7839 | -0.005056 | | 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | 0.004767 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | 0.008884 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | 0.005420 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | 0.004865 | | 3 1 1 1 | 21 37 1 2 | 21 80 | (-) 7921 | 0.004718 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | 0.005128 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | -0.007600 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004811 | | 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | 0.006825 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | -0.013050 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | -0.007340 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.005538 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.011778 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006639 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.014987 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006039 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | 0.005917 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005410 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.009506 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | 0.005304 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | 0.011582 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | -0.007897 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.005294 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.006624 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | -0.007340 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.005538 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.011778 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006639 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.014987 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.008046 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.012201 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.014703 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.009512 | | 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | 0.005189 | | 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | -0.006777 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.008478 | | 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | -0.005131 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.010939 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.015923 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.016132 | | 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | 0.006952 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.006957 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | 0.013990 | | 1 1 3 1 | 34 35 1 2 | 91 78 | (-) 7791 | 0.004649 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.010738 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.007238 | | 1 1 3 1 | 39 35 1 2 | 96 78 | (-) 7796 | 0.005050 | | 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | 0.004687 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.020152 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | 0.009665 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | -0.005420 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.018304 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | -0.007777 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.009925 | | 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.008830 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.008124 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.006504 | | 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.006678 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.005105 | | 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | 0.004925 | | 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | 0.004914 | | 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | 0.006024 | | 3 2 1 2 | 1 1 2 1 | 24 87 | (-) 8624 | 0.004969 | | 3 2 1 2 | 2 1 2 1 | 25 87 | (+) 8625 | -0.006328 | | 3 2 1 2 | 2 1 2 1 | 25 87 | (-) 8625 | 0.005748 | | 3 2 1 2 | 3 1 2 1 | 26 87 | (+) 8626 | 0.005971 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.006655 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | -0.008004 | | 3 2 1 2 | 20 5 1 1 | 20 91 | (-) 9020 | -0.004881 | | 1 2 3 2 | 11 1 1 1 | 68 87 | (-) 8668 | 0.006113 | | 1 2 3 2 | 34 1 1 1 | 91 87 | (-) 8691 | 0.004872 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006039 | | 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | 0.004687 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | 0.005420 | | 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | 0.005131 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.007238 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.009487 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.007184 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | 0.005758 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | 0.005420 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | 0.008017 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.008269 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.005901 | | 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | 0.006274 | | 3 1 2 2 | 9 23 1 1 | 31 69 | (+) 17855 | 0.004883 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | 0.005009 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.015735 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.007505 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.007943 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (-) 17749 | 0.004705 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.009487 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.009636 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005879 | | 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | 0.006387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198647 Printed all double excitations greater than 0.004645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5218 % Double Excitation Contribution (+/-): 0.3178 % / 1.1605 % ||T1||/||T2|| : 8.1639 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 | | 0.742982 | | 1 3 | 3 1 | 60 | | 0.634870 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.025892 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.032829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198516 Printed all double excitations greater than 0.024316 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= 0.464867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276176 7.515133 2 0.403413 10.977437 3 0.464865 12.649632 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.899189264881102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5594 % Double Excitation Contribution (+/-): 0.2520 % / 1.1886 % ||T1||/||T2|| : 8.2713 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 | | 0.881693 | | 1 3 | 2 1 | 59 | | 0.292618 | | 1 3 | 4 1 | 61 | | -0.277489 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.032252 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.030074 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.024709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198554 Printed all double excitations greater than 0.024005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6514 % Double Excitation Contribution (+/-): 0.2943 % / 1.0543 % ||T1||/||T2|| : 8.5528 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 | | 0.346256 | | 1 3 | 2 1 | 59 | | -0.560946 | | 1 3 | 3 1 | 60 | | 0.717682 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.006504 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.006655 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.008004 | | 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | 0.005843 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.019632 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.007565 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.007808 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.019349 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.006337 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.008890 | | 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | 0.007259 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.013756 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.014708 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.005916 | | 3 1 1 1 | 7 35 1 2 | 7 78 | (-) 7707 | 0.007939 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.014872 | | 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | 0.008137 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.007322 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.018562 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | -0.009457 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.013226 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.005641 | | 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | 0.005713 | | 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | 0.008391 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008670 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.005277 | | 3 1 1 1 | 16 36 2 2 | 39 79 | (-) 7839 | -0.005056 | | 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | 0.004767 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | 0.008884 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | 0.005420 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | 0.004865 | | 3 1 1 1 | 21 37 1 2 | 21 80 | (-) 7921 | 0.004718 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | 0.005128 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | -0.007601 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004811 | | 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | 0.006825 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | -0.013050 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | -0.007340 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.005538 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.011779 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006639 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.014987 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006039 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | 0.005917 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005410 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.009506 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | 0.005304 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | 0.011582 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | -0.007896 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.005294 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.006624 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | -0.007340 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.005538 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.011779 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006639 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.014987 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.008046 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.012201 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.014703 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.009512 | | 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | 0.005189 | | 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | -0.006777 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.008478 | | 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | -0.005131 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.010939 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.015924 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.016132 | | 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | 0.006952 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.006957 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | 0.013990 | | 1 1 3 1 | 34 35 1 2 | 91 78 | (-) 7791 | 0.004649 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.010738 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.007238 | | 1 1 3 1 | 39 35 1 2 | 96 78 | (-) 7796 | 0.005050 | | 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | 0.004687 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.020152 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | 0.009665 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | -0.005420 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.018303 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | -0.007777 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.009925 | | 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.008829 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.008124 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.006504 | | 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.006678 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.005105 | | 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | 0.004925 | | 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | 0.004914 | | 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | 0.006024 | | 3 2 1 2 | 1 1 2 1 | 24 87 | (-) 8624 | 0.004969 | | 3 2 1 2 | 2 1 2 1 | 25 87 | (+) 8625 | -0.006328 | | 3 2 1 2 | 2 1 2 1 | 25 87 | (-) 8625 | 0.005748 | | 3 2 1 2 | 3 1 2 1 | 26 87 | (+) 8626 | 0.005971 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.006655 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | -0.008004 | | 3 2 1 2 | 20 5 1 1 | 20 91 | (-) 9020 | -0.004881 | | 1 2 3 2 | 11 1 1 1 | 68 87 | (-) 8668 | 0.006113 | | 1 2 3 2 | 34 1 1 1 | 91 87 | (-) 8691 | 0.004872 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006039 | | 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | 0.004687 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | 0.005420 | | 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | 0.005131 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.007238 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.009487 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.007183 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | 0.005758 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | 0.005420 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | 0.008017 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.008268 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.005901 | | 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | 0.006274 | | 3 1 2 2 | 9 23 1 1 | 31 69 | (+) 17855 | 0.004883 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | 0.005009 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.015735 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.007505 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.007943 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (-) 17749 | 0.004705 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.009487 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.009636 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005879 | | 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | 0.006387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198647 Printed all double excitations greater than 0.004645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5218 % Double Excitation Contribution (+/-): 0.3178 % / 1.1605 % ||T1||/||T2|| : 8.1639 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 | | 0.742976 | | 1 3 | 3 1 | 60 | | 0.634878 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.025892 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.032829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198516 Printed all double excitations greater than 0.024316 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= 0.403413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276251 7.517176 2 0.403465 10.978830 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.960590111143404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5664 % Double Excitation Contribution (+/-): 0.2506 % / 1.1830 % ||T1||/||T2|| : 8.2918 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 | | 0.881791 | | 1 3 | 2 1 | 59 | | 0.292546 | | 1 3 | 4 1 | 61 | | -0.277439 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.032102 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.029926 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.024640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198561 Printed all double excitations greater than 0.023947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6585 % Double Excitation Contribution (+/-): 0.2923 % / 1.0492 % ||T1||/||T2|| : 8.5758 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 | | 0.346191 | | 1 3 | 2 1 | 59 | | -0.561024 | | 1 3 | 3 1 | 60 | | 0.717703 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.006492 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.006653 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.008002 | | 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | 0.005829 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.019497 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.007517 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.007797 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.019229 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.006303 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.008879 | | 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | 0.007229 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.013702 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.014666 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.005909 | | 3 1 1 1 | 7 35 1 2 | 7 78 | (-) 7707 | 0.007933 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.014794 | | 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | 0.008098 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.007314 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.018459 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | -0.009413 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.013160 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.005620 | | 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | 0.005688 | | 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | 0.008369 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008654 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.005271 | | 3 1 1 1 | 16 36 2 2 | 39 79 | (-) 7839 | -0.005055 | | 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | 0.004768 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | 0.008878 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | 0.005417 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | 0.004863 | | 3 1 1 1 | 21 37 1 2 | 21 80 | (-) 7921 | 0.004710 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | 0.005101 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | -0.007587 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004805 | | 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | 0.006804 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | -0.013025 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | -0.007323 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.005532 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.011765 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006630 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.014968 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006033 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | 0.005906 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005397 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.009496 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | 0.005296 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | 0.011565 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | -0.007877 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.005293 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.006621 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | -0.007323 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.005532 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.011765 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006630 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.014968 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.008023 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.012096 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.014625 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.009464 | | 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | 0.005180 | | 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | -0.006759 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.008468 | | 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | -0.005124 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.010875 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.015846 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.016070 | | 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | 0.006921 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.006954 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | 0.013958 | | 1 1 3 1 | 34 35 1 2 | 91 78 | (-) 7791 | 0.004635 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.010725 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.007227 | | 1 1 3 1 | 39 35 1 2 | 96 78 | (-) 7796 | 0.005049 | | 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | 0.004683 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.020069 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | 0.009655 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | -0.005417 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.018244 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | -0.007761 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.009883 | | 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.008800 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.008103 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.006492 | | 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.006660 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.005100 | | 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | 0.004916 | | 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | 0.004904 | | 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | 0.006015 | | 3 2 1 2 | 1 1 2 1 | 24 87 | (-) 8624 | 0.004958 | | 3 2 1 2 | 2 1 2 1 | 25 87 | (+) 8625 | -0.006320 | | 3 2 1 2 | 2 1 2 1 | 25 87 | (-) 8625 | 0.005738 | | 3 2 1 2 | 3 1 2 1 | 26 87 | (+) 8626 | 0.005962 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.006653 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | -0.008002 | | 3 2 1 2 | 20 5 1 1 | 20 91 | (-) 9020 | -0.004879 | | 1 2 3 2 | 11 1 1 1 | 68 87 | (-) 8668 | 0.006103 | | 1 2 3 2 | 34 1 1 1 | 91 87 | (-) 8691 | 0.004863 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006033 | | 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | 0.004683 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | 0.005417 | | 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | 0.005124 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.007227 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.009458 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.007170 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | 0.005751 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | 0.005417 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | 0.007995 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.008249 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.005862 | | 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | 0.006240 | | 3 1 2 2 | 9 23 1 1 | 31 69 | (+) 17855 | 0.004872 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | 0.005003 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.015605 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.007459 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.007905 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (-) 17749 | 0.004683 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.009458 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.009611 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005859 | | 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | 0.006367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198654 Printed all double excitations greater than 0.004633 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276399 7.521193 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276399 7.521194 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.087655913857191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5794 % Double Excitation Contribution (+/-): 0.2479 % / 1.1727 % ||T1||/||T2|| : 8.3301 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 | | 0.881957 | | 1 3 | 2 1 | 59 | | 0.292432 | | 1 3 | 4 1 | 61 | | -0.277365 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.031831 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.029649 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.024506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.023838 ******************************************************************************* -------------------------- 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= 0.548180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5080228876 13.8240059810 2 0.5110329866 13.9059149433 3 0.5471019123 14.8874003372 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.856031831426492 @@ 4 2 -459.853021732357774 @@ 4 3 -459.816952806707661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0372 % Double Excitation Contribution : 4.9628 % ||T1||/||T2|| : 4.3761 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 | | 0.679514 | | 3 2 | 1 1 | 23 | | 0.679514 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.055110 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063461 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.055110 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194974 Printed all double excitations greater than 0.044555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2217 % Double Excitation Contribution : 4.7783 % ||T1||/||T2|| : 4.4641 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 | | 0.675605 | | 3 2 | 1 1 | 23 | | -0.675605 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.052238 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.052238 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.052238 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.052238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.195163 Printed all double excitations greater than 0.043719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3564 % Double Excitation Contribution : 4.6436 % ||T1||/||T2|| : 4.5316 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 | | -0.672220 | | 3 2 | 2 1 | 24 | | 0.672221 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010572 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.011244 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010572 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.011244 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.013009 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.016073 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.010760 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.035892 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.013347 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.017173 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.009052 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.013161 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.019896 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.035892 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.017173 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.013161 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.019896 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.035892 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.013161 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.017173 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.019896 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.013009 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.016073 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.009052 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.010760 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.035892 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.013161 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.013347 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.017173 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.019896 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.018645 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | 0.013339 | | 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | -0.012560 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.010137 | | 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.012622 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.018645 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | 0.013339 | | 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | -0.012560 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.018645 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | 0.013339 | | 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | -0.012560 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | 0.010137 | | 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.012622 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | 0.010137 | | 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.012622 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.018645 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | -0.013339 | | 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | 0.012560 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.010137 | | 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.012622 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.022787 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.012640 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.011699 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.017460 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.016470 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.012094 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.022279 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.011023 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.012560 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.018118 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.011235 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.011715 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.015060 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.016093 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | -0.009455 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.009697 | | 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.008909 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.017701 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.022787 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.012640 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.009639 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.012528 | | 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.009714 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.016901 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.017538 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.009639 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.010149 | | 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | 0.010342 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.012528 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.017701 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.009639 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.012528 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.011699 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | -0.014741 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.015059 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.022787 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.012640 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.039240 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.011023 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.012487 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.017086 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.017701 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.017701 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.012187 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.016901 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | 0.014741 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.010149 | | 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | -0.010342 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.012528 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.012187 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.011699 | | 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.009714 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.015059 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.022787 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.012640 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.022279 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.011023 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.012560 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.017701 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.016093 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.009697 | | 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.008909 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.017701 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.011699 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.017460 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.016470 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.017538 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.009639 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.039240 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.011023 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.012487 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.017086 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.017701 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.012094 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.018118 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.011235 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.011715 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.015060 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | 0.009455 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.017701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195301 Printed all double excitations greater than 0.008620 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= 0.547102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508024 13.824025 2 0.511034 13.905929 3 0.547103 14.887420 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 -459.816952101654863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0372 % Double Excitation Contribution : 4.9628 % ||T1||/||T2|| : 4.3761 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 | | 0.679514 | | 3 2 | 1 1 | 23 | | 0.679514 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.055110 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063461 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.055110 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194974 Printed all double excitations greater than 0.044555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2217 % Double Excitation Contribution : 4.7783 % ||T1||/||T2|| : 4.4641 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 | | 0.675606 | | 3 2 | 1 1 | 23 | | -0.675606 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.052238 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.052238 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.052238 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.052238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.195163 Printed all double excitations greater than 0.043719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3564 % Double Excitation Contribution : 4.6436 % ||T1||/||T2|| : 4.5316 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 | | -0.672221 | | 3 2 | 2 1 | 24 | | 0.672221 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010572 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.011244 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010572 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.011244 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.013009 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.016073 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.010760 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.035892 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.013347 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.017173 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.009052 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.013161 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.019896 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.035892 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.017173 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.013161 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.019896 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.035892 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.013161 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.017173 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.019896 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.013009 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.016073 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.009052 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.010760 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.035892 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.013161 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.013347 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.017173 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.019896 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.018645 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | 0.013339 | | 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | -0.012560 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.010137 | | 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.012622 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.018645 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | 0.013339 | | 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | -0.012560 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.018645 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | 0.013339 | | 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | -0.012560 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | 0.010137 | | 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.012622 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | 0.010137 | | 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.012622 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.018645 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | -0.013339 | | 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | 0.012560 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.010137 | | 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.012622 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.022787 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.012640 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.011699 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.017460 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.016470 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.012094 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.022279 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.011023 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.012560 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.018118 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.011235 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.011715 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.015061 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.016093 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | -0.009455 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.009697 | | 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.008909 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.017701 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.022787 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.012640 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.009639 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.012528 | | 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.009714 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.016901 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.017538 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.009639 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.010149 | | 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | 0.010342 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.012528 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.017701 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.009639 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.012528 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.011699 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | -0.014741 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.015059 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.022787 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.012640 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.039240 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.011023 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.012487 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.017086 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.017701 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.017701 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.012187 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.016901 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | 0.014741 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.010149 | | 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | -0.010342 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.012528 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.012187 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.011699 | | 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.009714 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.015059 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.022787 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.012640 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.022279 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.011023 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.012560 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.017701 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.016093 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.009697 | | 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.008909 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.017701 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.011699 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.017460 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.016470 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.017538 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.009639 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.039240 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.011023 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.012487 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.017086 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.017701 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.012094 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.018118 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.011235 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.011715 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.015061 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | 0.009455 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.017701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195301 Printed all double excitations greater than 0.008620 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= 0.511034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508066 13.825192 2 0.511072 13.906982 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.852982508630532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0507 % Double Excitation Contribution : 4.9493 % ||T1||/||T2|| : 4.3823 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 | | 0.679563 | | 3 2 | 1 1 | 23 | | 0.679563 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.054984 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063355 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.054984 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194988 Printed all double excitations greater than 0.044494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2338 % Double Excitation Contribution : 4.7662 % ||T1||/||T2|| : 4.4700 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 | | 0.675650 | | 3 2 | 1 1 | 23 | | -0.675650 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.052128 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.052128 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.052128 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.052128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.195176 Printed all double excitations greater than 0.043663 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.508066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508068 13.825246 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 -459.855986275684870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0507 % Double Excitation Contribution : 4.9493 % ||T1||/||T2|| : 4.3823 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 | | 0.679563 | | 3 2 | 1 1 | 23 | | 0.679563 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.054984 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063355 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.054984 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194988 Printed all double excitations greater than 0.044494 ******************************************************************************* -------------------------- 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= 0.526073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4960282708 13.4976158548 2 0.5120906119 13.9346943919 3 0.5256088940 14.3025455595 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.868026448228932 @@ 4 2 -459.851964107050435 @@ 4 3 -459.838445824969028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7444 % Double Excitation Contribution (+/-): 0.2449 % / 1.0107 % ||T1||/||T2|| : 8.8681 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 | | 0.679531 | | 3 2 | 1 1 | 23 | | 0.679531 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.024970 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5063 % Double Excitation Contribution (+/-): 0.2646 % / 1.2291 % ||T1||/||T2|| : 8.1209 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 | | -0.688410 | | 3 2 | 1 1 | 23 | | 0.688410 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030901 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198501 Printed all double excitations greater than 0.024443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8812 % Double Excitation Contribution (+/-): 0.1961 % / 0.9226 % ||T1||/||T2|| : 9.4013 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 | | 0.672833 | | 3 2 | 2 1 | 24 | | 0.672833 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005670 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005654 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005670 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005654 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.005352 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.009571 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.006287 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | -0.005019 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.004611 | | 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | -0.005508 | | 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | 0.004799 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005728 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.017953 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008693 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.006187 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.009402 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005728 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.017953 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.006187 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008693 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.009402 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | 0.005019 | | 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | -0.004799 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.005352 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.009571 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.004611 | | 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | 0.005508 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.006287 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005537 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | -0.004991 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | 0.010919 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.007217 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.007229 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | 0.010919 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.005820 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.007217 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.007229 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.005446 | | 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | 0.006469 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.005446 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | -0.006236 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | 0.006469 | | 4 1 2 2 | 2 22 1 1 | 48 68 | (+) 6748 | -0.004613 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | -0.004991 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005537 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | 0.005854 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.009195 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.008130 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.005238 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.006823 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.008064 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.004258 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.011267 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | -0.004876 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.004378 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.006328 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | 0.004391 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.008797 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.005486 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004318 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.005554 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.007274 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.005531 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.004565 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.005023 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.004787 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.006777 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.008531 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007743 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.008427 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.004993 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.005168 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.005118 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.006275 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.009001 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.006569 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.007496 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.007487 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006928 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.011819 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.006295 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.018723 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | -0.004363 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.007649 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.006053 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.008531 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.007496 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.005168 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.005118 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.006275 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | 0.005854 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.007487 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006928 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.011819 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.006295 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.006777 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.011267 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | -0.004876 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.006328 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.009001 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.004378 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.005531 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.004787 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.006569 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.009195 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.008130 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.005238 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.006823 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.008064 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007743 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.008427 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.004993 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.018723 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | -0.004363 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.007649 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.006053 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.004258 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | 0.004391 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.008797 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.005486 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004318 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.005554 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.007274 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.004565 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.005023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.198878 Printed all double excitations greater than 0.004231 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= 0.525609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496028 13.497609 2 0.512090 13.934687 3 0.525609 14.302543 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 -459.838445914111389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7444 % Double Excitation Contribution (+/-): 0.2449 % / 1.0107 % ||T1||/||T2|| : 8.8681 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 | | 0.679531 | | 3 2 | 1 1 | 23 | | 0.679531 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.024970 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5063 % Double Excitation Contribution (+/-): 0.2646 % / 1.2291 % ||T1||/||T2|| : 8.1209 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 | | -0.688410 | | 3 2 | 1 1 | 23 | | 0.688410 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030901 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198501 Printed all double excitations greater than 0.024443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8812 % Double Excitation Contribution (+/-): 0.1961 % / 0.9226 % ||T1||/||T2|| : 9.4013 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 | | 0.672833 | | 3 2 | 2 1 | 24 | | 0.672834 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005670 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005654 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005670 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005654 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.005352 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.009571 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.006287 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | -0.005019 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.004611 | | 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | -0.005508 | | 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | 0.004799 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005728 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.017953 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008693 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.006187 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.009402 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005728 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.017953 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.006187 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008693 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.009402 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | 0.005019 | | 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | -0.004799 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.005352 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.009571 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.004611 | | 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | 0.005508 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.006287 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005537 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | -0.004991 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | 0.010919 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.007217 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.007229 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | 0.010919 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.005820 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.007217 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.007229 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.005446 | | 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | 0.006469 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.005446 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | -0.006236 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | 0.006469 | | 4 1 2 2 | 2 22 1 1 | 48 68 | (+) 6748 | -0.004613 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | -0.004991 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005537 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | 0.005854 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.009195 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.008130 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.005238 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.006823 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.008064 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.004258 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.011267 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | -0.004876 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.004378 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.006328 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | 0.004391 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.008797 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.005486 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004318 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.005554 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.007274 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.005531 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.004565 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.005023 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.004787 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.006777 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.008531 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007743 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.008427 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.004993 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.005168 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.005118 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.006275 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.009001 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.006569 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.007496 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.007487 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006928 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.011819 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.006295 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.018723 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | -0.004363 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.007649 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.006053 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.008531 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.007496 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.005168 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.005118 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.006275 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | 0.005854 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.007487 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006928 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.011819 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.006295 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.006777 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.011267 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | -0.004876 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.006328 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.009001 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.004378 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.005531 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.004787 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.006569 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.009195 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.008130 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.005238 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.006823 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.008064 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007743 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.008427 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.004993 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.018723 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | -0.004363 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.007649 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.006053 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.004258 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | 0.004391 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.008797 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.005486 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004318 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.005554 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.007274 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.004565 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.005023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.198878 Printed all double excitations greater than 0.004231 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= 0.512090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496040 13.497939 2 0.512106 13.935104 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.851949046513653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7456 % Double Excitation Contribution (+/-): 0.2446 % / 1.0098 % ||T1||/||T2|| : 8.8724 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 | | 0.679536 | | 3 2 | 1 1 | 23 | | 0.679536 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.024949 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198742 Printed all double excitations greater than 0.022400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5079 % Double Excitation Contribution (+/-): 0.2643 % / 1.2278 % ||T1||/||T2|| : 8.1251 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 | | -0.688418 | | 3 2 | 1 1 | 23 | | 0.688418 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030883 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024431 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.496040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496032 13.497717 Converged root to diff. 0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.868022741591290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7456 % Double Excitation Contribution (+/-): 0.2446 % / 1.0098 % ||T1||/||T2|| : 8.8724 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 | | 0.679536 | | 3 2 | 1 1 | 23 | | 0.679536 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.024949 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198742 Printed all double excitations greater than 0.022400 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.1114531371 Total MP2 energy: -460.3356835176 Total CC2 energy: -460.3363381431 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4651325 | 12.65690 | 102084.782 | 96.85 | | ^1A1 | 2 | 0.5131589 | 13.96376 | 112625.360 | 97.45 | | ^1A1 | 3 | 0.5571731 | 15.16145 | 122285.360 | 97.34 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3856804 | 10.49490 | 84647.053 | 99.32 | | ^3A1 | 2 | 0.4792700 | 13.04160 | 105187.608 | 99.34 | | ^3A1 | 3 | 0.4997562 | 13.59906 | 109683.800 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3020708 | 8.21977 | 66296.882 | 96.64 | | ^1B1 | 2 | 0.4294799 | 11.68674 | 94259.947 | 96.71 | | ^1B1 | 3 | 0.4770681 | 12.98168 | 104704.355 | 96.77 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2800812 | 7.62140 | 61470.711 | 99.09 | | ^3B1 | 2 | 0.4066666 | 11.06596 | 89252.998 | 99.09 | | ^3B1 | 3 | 0.4683333 | 12.74400 | 102787.280 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3020708 | 8.21977 | 66296.882 | 96.64 | | ^1B2 | 2 | 0.4294799 | 11.68674 | 94259.947 | 96.71 | | ^1B2 | 3 | 0.4770681 | 12.98168 | 104704.355 | 96.77 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2800812 | 7.62140 | 61470.711 | 99.09 | | ^3B2 | 2 | 0.4066666 | 11.06596 | 89252.998 | 99.09 | | ^3B2 | 3 | 0.4683333 | 12.74400 | 102787.280 | 99.00 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5131589 | 13.96376 | 112625.360 | 96.94 | | ^1A2 | 2 | 0.5162774 | 14.04862 | 113309.793 | 97.10 | | ^1A2 | 3 | 0.5539525 | 15.07381 | 121578.517 | 97.30 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4997558 | 13.59905 | 109683.709 | 99.18 | | ^3A2 | 2 | 0.5174867 | 14.08153 | 113575.206 | 99.05 | | ^3A2 | 3 | 0.5299533 | 14.42076 | 116311.312 | 99.30 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8712056462 2 ^1A1 -459.8231792406 3 ^1A1 -459.7791650416 1 ^3A1 -459.9506577883 2 ^3A1 -459.8570681336 3 ^3A1 -459.8365819758 1 ^1B1 -460.0342673214 2 ^1B1 -459.9068582190 3 ^1B1 -459.8592699968 1 ^3B1 -460.0562569731 2 ^3B1 -459.9296715571 3 ^3B1 -459.8680048306 1 ^1B2 -460.0342673214 2 ^1B2 -459.9068582190 3 ^1B2 -459.8592699968 1 ^3B2 -460.0562569731 2 ^3B2 -459.9296715571 3 ^3B2 -459.8680048306 1 ^1A2 -459.8231792424 2 ^1A2 -459.8200607327 3 ^1A2 -459.7823856564 1 ^3A2 -459.8365823902 2 ^3A2 -459.8188514254 3 ^3A2 -459.8063848062 Total SCF energy: -460.1114531371 Total RSTAR energy: -460.3363381431 Total CCSD energy: -460.3541888118 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4616608 | 12.56243 | 101322.828 | 95.51 | | ^1A1 | 2 | 0.5097918 | 13.87214 | 111886.369 | 96.46 | | ^1A1 | 3 | 0.5523782 | 15.03097 | 121232.993 | 96.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3822558 | 10.40171 | 83895.455 | 99.06 | | ^3A1 | 2 | 0.4775624 | 12.99513 | 104812.823 | 99.16 | | ^3A1 | 3 | 0.4973255 | 13.53291 | 109150.319 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2991340 | 8.13985 | 65652.333 | 95.27 | | ^1B1 | 2 | 0.4266462 | 11.60963 | 93638.022 | 95.64 | | ^1B1 | 3 | 0.4749007 | 12.92270 | 104228.648 | 95.86 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2779648 | 7.56381 | 61006.215 | 98.81 | | ^3B1 | 2 | 0.4046212 | 11.01030 | 88804.079 | 98.90 | | ^3B1 | 3 | 0.4666156 | 12.69726 | 102410.294 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2991340 | 8.13985 | 65652.333 | 95.27 | | ^1B2 | 2 | 0.4266462 | 11.60963 | 93638.022 | 95.64 | | ^1B2 | 3 | 0.4749007 | 12.92270 | 104228.648 | 95.86 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2779648 | 7.56381 | 61006.215 | 98.81 | | ^3B2 | 2 | 0.4046212 | 11.01030 | 88804.079 | 98.90 | | ^3B2 | 3 | 0.4666156 | 12.69726 | 102410.294 | 98.81 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5097916 | 13.87214 | 111886.332 | 95.83 | | ^1A2 | 2 | 0.5128000 | 13.95400 | 112546.596 | 96.03 | | ^1A2 | 3 | 0.5481796 | 14.91673 | 120311.510 | 95.98 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4973236 | 13.53286 | 109149.914 | 98.96 | | ^3A2 | 2 | 0.5134820 | 13.97256 | 112696.282 | 98.77 | | ^3A2 | 3 | 0.5260732 | 14.31518 | 115459.713 | 99.05 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8925280343 2 ^1A1 -459.8443969984 3 ^1A1 -459.8018106482 1 ^3A1 -459.9719329907 2 ^3A1 -459.8766264472 3 ^3A1 -459.8568633588 1 ^1B1 -460.0550547710 2 ^1B1 -459.9275425861 3 ^1B1 -459.8792881429 1 ^3B1 -460.0762240406 2 ^3B1 -459.9495676515 3 ^3B1 -459.8875731741 1 ^1B2 -460.0550547710 2 ^1B2 -459.9275425861 3 ^1B2 -459.8792881429 1 ^3B2 -460.0762240406 2 ^3B2 -459.9495676515 3 ^3B2 -459.8875731741 1 ^1A2 -459.8443971694 2 ^1A2 -459.8413887842 3 ^1A2 -459.8060092311 1 ^3A2 -459.8568652079 2 ^3A2 -459.8407067630 3 ^3A2 -459.8281156446 Total SCF energy: -460.1114531371 Total RSTAR energy: -460.3541888118 Total CC3 energy: -460.3640547190 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4594994 | 12.50361 | 100848.460 | 94.60 | | ^1A1 | 2 | 0.5080705 | 13.82530 | 111508.579 | 95.82 | | ^1A1 | 3 | 0.5513364 | 15.00263 | 121004.347 | 95.57 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3819940 | 10.39459 | 83837.999 | 98.89 | | ^3A1 | 2 | 0.4769414 | 12.97823 | 104676.529 | 99.00 | | ^3A1 | 3 | 0.4960524 | 13.49827 | 108870.922 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2965859 | 8.07051 | 65093.079 | 94.36 | | ^1B1 | 2 | 0.4246878 | 11.55634 | 93208.187 | 94.80 | | ^1B1 | 3 | 0.4727150 | 12.86323 | 103748.941 | 94.98 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2763988 | 7.52119 | 60662.525 | 98.58 | | ^3B1 | 2 | 0.4034646 | 10.97883 | 88550.245 | 98.66 | | ^3B1 | 3 | 0.4648655 | 12.64963 | 102026.173 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2965859 | 8.07051 | 65093.079 | 94.36 | | ^1B2 | 2 | 0.4246878 | 11.55634 | 93208.187 | 94.80 | | ^1B2 | 3 | 0.4727150 | 12.86323 | 103748.941 | 94.98 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2763988 | 7.52119 | 60662.525 | 98.58 | | ^3B2 | 2 | 0.4034646 | 10.97883 | 88550.245 | 98.66 | | ^3B2 | 3 | 0.4648655 | 12.64963 | 102026.173 | 98.52 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5080684 | 13.82525 | 111508.133 | 95.05 | | ^1A2 | 2 | 0.5110722 | 13.90698 | 112167.384 | 95.23 | | ^1A2 | 3 | 0.5471026 | 14.88742 | 120075.144 | 95.36 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4960320 | 13.49772 | 108866.434 | 98.75 | | ^3A2 | 2 | 0.5121057 | 13.93510 | 112394.203 | 98.51 | | ^3A2 | 3 | 0.5256088 | 14.30254 | 115357.798 | 98.88 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9045553227 2 ^1A1 -459.8559842446 3 ^1A1 -459.8127183411 1 ^3A1 -459.9820606842 2 ^3A1 -459.8871133535 3 ^3A1 -459.8680022956 1 ^1B1 -460.0674688277 2 ^1B1 -459.9393669673 3 ^1B1 -459.8913397573 1 ^3B1 -460.0876559139 2 ^3B1 -459.9605901111 3 ^3B1 -459.8991892649 1 ^1B2 -460.0674688277 2 ^1B2 -459.9393669673 3 ^1B2 -459.8913397573 1 ^3B2 -460.0876559139 2 ^3B2 -459.9605901111 3 ^3B2 -459.8991892649 1 ^1A2 -459.8559862757 2 ^1A2 -459.8529825086 3 ^1A2 -459.8169521017 1 ^3A2 -459.8680227416 2 ^3A2 -459.8519490465 3 ^3A2 -459.8384459141 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 8260.520 2516.414 Date and time (Linux) : Wed Jan 22 19:20:17 2020 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 17 minutes 44 seconds Total wall time used in DALTON: 41 minutes 57 seconds Date and time (Linux) : Wed Jan 22 19:20:17 2020 Host name : nazare086.cluster